CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191182 (2533476)

Formula C₄₂H₆₅NO₁₃

MW 791.97

InChIKey KSGSCCRINWQDSM-VILRJTNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 126

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 14

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.94

logP 5.1846

PSA 191.7

MR 207.016

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -613.04438

PM7_Total_Energy_ev -10063.39258

PM7_Electronic_Energy_ev -143059.95308

PM7_Dipole_Debye 2.03388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 628.84

PM7_COSMO_Volue_cubic_ang 1002.26

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 2.370047898640297

OPENEYE_Name (2~{S},3~{R},4~{S})-4-[(2~{S},5~{R},7~{S},8~{R},9~{S})-7-hydroxy-2-[(2~{R},5~{R})-5-[(2~{R},3~{S},5~{R})-5-[(2~{S},3~{S},5~{R},6~{R})-6-hydroxy-3,5-dimethyl-6-(phenylcarbamoyloxymethyl)tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methyl-pentanoic acid

SMILES c1ccc(cc1)NC(=O)OCC2(C(CC(C(O2)C3CC(C(O3)C4(CCC(O4)C5(CCC6(O5)CC(C(C(O6)C(C)C(C(C(=O)O)C)OC)C)O)C)CO)C)C)C)O

Canonical_SMILES CO[C@H]([C@@H]([C@H]1O[C@@]2(CC[C@@](O2)(C)[C@H]2CC[C@@](O2)(CO)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(COC(=O)Nc3ccccc3)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)[C@@H](C(=O)O)C

InChI 1/C42H65NO13/c1-23-18-25(3)42(49,22-51-38(48)43-29-12-10-9-11-13-29)55-33(23)31-19-24(2)36(52-31)40(21-44)15-14-32(53-40)39(7)16-17-41(56-39)20-30(45)26(4)35(54-41)27(5)34(50-8)28(6)37(46)47/h9-13,23-28,30-36,44-45,49H,14-22H2,1-8H3,(H,43,48)(H,46,47)/f/h43,46H

InChI_3D 1S/C42H65NO13/c1-23-18-25(3)42(49,22-51-38(48)43-29-12-10-9-11-13-29)55-33(23)31-19-24(2)36(52-31)40(21-44)15-14-32(53-40)39(7)16-17-41(56-39)20-30(45)26(4)35(54-41)27(5)34(50-8)28(6)37(46)47/h9-13,23-28,30-36,44-45,49H,14-22H2,1-8H3,(H,43,48)(H,46,47)/t23-,24-,25+,26+,27-,28-,30-,31+,32+,33-,34+,35-,36+,39-,40+,41+,42-/m0/s1

AuxInfo 1/1/N:30,32,31,33,36,35,34,37,1,2,3,4,5,9,10,11,12,13,14,15,38,39,16,18,17,19,41,40,6,24,21,20,22,42,25,23,7,8,26,27,28,29,43,54,52,44,51,45,53,56,55,46,47,49,48,50/E:(10,11)(12,13)(46,47)/F:30,32,31,33,36,35,34,37,1,2,3,4,5,9,10,11,12,13,14,15,38,39,16,18,17,19,41,40,6,24,21,20,22,42,25,23,7,8,26,27,28,29,43,54,52,51,44,45,53,56,55,46,47,49,48,50/E:(10,11)(12,13)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s11;;;;s13;s13;s14;;s9;s14;s16s21;s18;s15s19;s19;s11s20;s10s23;s12s15;s17;s16;s17;s18;s19;s26;;;;s27;s29;s7s35;s25s36;s40s41;s6s8;d7;d8;s21s23;s20s27;s22s29;s25s28;s26s28;s7;s24;s29;s38;s8s39;s37s42;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s51;s52;s53;s54;/rC:11.4714,8.589,0;12.466,8.6928,0;11.0587,7.6781,0;13.0539,7.8774,0;11.6465,6.8627,0;12.6471,6.9582,0;-2.1396,-3.1176,0;12.822,5.235,0;6.309,-.4136,0;6.7131,.5027,0;3.57,.5074,0;2.6088,.8144,0;11.3094,.4769,0;8.8081,2.8492,0;1.5163,.8746,0;10.4786,1.0334,0;12.2094,.9129,0;7.8548,3.156,0;;5.3145,-.31,0;8.8084,1.8493,0;10.5484,2.0362,0;7.2664,2.3454,0;.5073,.8746,0;.5073,-.869,0;3.575,-.5016,0;5.968,1.1721,0;2.0197,-.0049,0;12.2792,1.9157,0;9.7704,-.5669,0;12.689,-.7701,0;8.5632,4.7562,0;-1.3377,-1.1283,0;3.7878,-1.4787,0;-.9799,-3.9269,0;1.7985,-2.4167,0;.1799,-4.7362,0;5.3783,1.9796,0;12.9968,3.5118,0;-1.1551,-2.9424,0;.8139,-2.5919,0;-.1706,-2.7671,0;13.232,6.1471,0;-2.4802,-4.0578,0;11.8271,5.1341,0;7.8589,1.5342,0;5.0996,.667,0;11.449,2.4824,0;1.5163,-.869,0;2.617,-.8182,0;-2.7837,-2.3526,0;-1.1364,1.4753,0;13.9765,1.4895,0;4.7885,2.7872,0;13.4068,4.4239,0;.0046,-3.7517,0;11.1789,8.9945,0;12.6703,9.1491,0;10.5611,7.6283,0;13.5512,7.9293,0;11.4402,6.4073,0;6.785,-.5668,0;6.206,-.9029,0;7.0062,.9078,0;7.1468,.2539,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;11.6031,.0722,0;10.9626,.1168,0;8.9111,3.3385,0;9.3054,2.7975,0;1.4301,1.3671,0;1.9866,1.0444,0;9.9933,1.1538,0;12.7067,.9649,0;7.4214,3.4054,0;-.3831,.3213,0;5.316,-.81,0;8.9144,1.3607,0;10.4085,2.5162,0;6.8945,2.6796,0;.5945,1.3669,0;.038,-1.0415,0;10.2276,-.7692,0;9.568,-1.0241,0;9.3131,-.3645,0;13.1699,-.633,0;12.2082,-.9071,0;12.8261,-1.2509,0;8.106,4.9586,0;9.0204,4.5537,0;8.7656,5.2133,0;-1.0154,-1.5105,0;-1.7199,-1.4506,0;-1.6601,-.7461,0;3.2993,-1.5851,0;4.2763,-1.3723,0;3.8942,-1.9672,0;-.4876,-3.8393,0;-1.4722,-4.0145,0;-.8923,-4.4192,0;1.7109,-1.9244,0;1.8861,-2.909,0;2.2907,-2.3291,0;.6721,-4.6486,0;.2675,-5.2285,0;-.3124,-4.8238,0;5.782,2.2745,0;4.9745,1.6847,0;12.5407,3.7168,0;13.4528,3.3068,0;-1.2427,-2.4501,0;.9016,-3.0842,0;-.2582,-2.2749,0;13.7294,6.1976,0;-3.2759,-2.4402,0;-1.2225,1.9679,0;14.3244,1.8486,0;4.9907,3.2445,0;

Duplicates CHEMBL5191182

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191182.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191182.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191182.sdf

Formula	C₄₂H₆₅NO₁₃
MW	791.97
InChIKey	KSGSCCRINWQDSM-VILRJTNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	126
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	14
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.94
logP	5.1846
PSA	191.7
MR	207.016
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-613.04438
PM7_Total_Energy_ev	-10063.39258
PM7_Electronic_Energy_ev	-143059.95308
PM7_Dipole_Debye	2.03388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	628.84
PM7_COSMO_Volue_cubic_ang	1002.26
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	2.370047898640297
OPENEYE_Name	(2~{S},3~{R},4~{S})-4-[(2~{S},5~{R},7~{S},8~{R},9~{S})-7-hydroxy-2-[(2~{R},5~{R})-5-[(2~{R},3~{S},5~{R})-5-[(2~{S},3~{S},5~{R},6~{R})-6-hydroxy-3,5-dimethyl-6-(phenylcarbamoyloxymethyl)tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methyl-pentanoic acid
SMILES	c1ccc(cc1)NC(=O)OCC2(C(CC(C(O2)C3CC(C(O3)C4(CCC(O4)C5(CCC6(O5)CC(C(C(O6)C(C)C(C(C(=O)O)C)OC)C)O)C)CO)C)C)C)O
Canonical_SMILES	CO[C@H]([C@@H]([C@H]1O[C@@]2(CC[C@@](O2)(C)[C@H]2CC[C@@](O2)(CO)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(COC(=O)Nc3ccccc3)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)[C@@H](C(=O)O)C
InChI	1/C42H65NO13/c1-23-18-25(3)42(49,22-51-38(48)43-29-12-10-9-11-13-29)55-33(23)31-19-24(2)36(52-31)40(21-44)15-14-32(53-40)39(7)16-17-41(56-39)20-30(45)26(4)35(54-41)27(5)34(50-8)28(6)37(46)47/h9-13,23-28,30-36,44-45,49H,14-22H2,1-8H3,(H,43,48)(H,46,47)/f/h43,46H
InChI_3D	1S/C42H65NO13/c1-23-18-25(3)42(49,22-51-38(48)43-29-12-10-9-11-13-29)55-33(23)31-19-24(2)36(52-31)40(21-44)15-14-32(53-40)39(7)16-17-41(56-39)20-30(45)26(4)35(54-41)27(5)34(50-8)28(6)37(46)47/h9-13,23-28,30-36,44-45,49H,14-22H2,1-8H3,(H,43,48)(H,46,47)/t23-,24-,25+,26+,27-,28-,30-,31+,32+,33-,34+,35-,36+,39-,40+,41+,42-/m0/s1
AuxInfo	1/1/N:30,32,31,33,36,35,34,37,1,2,3,4,5,9,10,11,12,13,14,15,38,39,16,18,17,19,41,40,6,24,21,20,22,42,25,23,7,8,26,27,28,29,43,54,52,44,51,45,53,56,55,46,47,49,48,50/E:(10,11)(12,13)(46,47)/F:30,32,31,33,36,35,34,37,1,2,3,4,5,9,10,11,12,13,14,15,38,39,16,18,17,19,41,40,6,24,21,20,22,42,25,23,7,8,26,27,28,29,43,54,52,51,44,45,53,56,55,46,47,49,48,50/E:(10,11)(12,13)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s11;;;;s13;s13;s14;;s9;s14;s16s21;s18;s15s19;s19;s11s20;s10s23;s12s15;s17;s16;s17;s18;s19;s26;;;;s27;s29;s7s35;s25s36;s40s41;s6s8;d7;d8;s21s23;s20s27;s22s29;s25s28;s26s28;s7;s24;s29;s38;s8s39;s37s42;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s51;s52;s53;s54;/rC:11.4714,8.589,0;12.466,8.6928,0;11.0587,7.6781,0;13.0539,7.8774,0;11.6465,6.8627,0;12.6471,6.9582,0;-2.1396,-3.1176,0;12.822,5.235,0;6.309,-.4136,0;6.7131,.5027,0;3.57,.5074,0;2.6088,.8144,0;11.3094,.4769,0;8.8081,2.8492,0;1.5163,.8746,0;10.4786,1.0334,0;12.2094,.9129,0;7.8548,3.156,0;;5.3145,-.31,0;8.8084,1.8493,0;10.5484,2.0362,0;7.2664,2.3454,0;.5073,.8746,0;.5073,-.869,0;3.575,-.5016,0;5.968,1.1721,0;2.0197,-.0049,0;12.2792,1.9157,0;9.7704,-.5669,0;12.689,-.7701,0;8.5632,4.7562,0;-1.3377,-1.1283,0;3.7878,-1.4787,0;-.9799,-3.9269,0;1.7985,-2.4167,0;.1799,-4.7362,0;5.3783,1.9796,0;12.9968,3.5118,0;-1.1551,-2.9424,0;.8139,-2.5919,0;-.1706,-2.7671,0;13.232,6.1471,0;-2.4802,-4.0578,0;11.8271,5.1341,0;7.8589,1.5342,0;5.0996,.667,0;11.449,2.4824,0;1.5163,-.869,0;2.617,-.8182,0;-2.7837,-2.3526,0;-1.1364,1.4753,0;13.9765,1.4895,0;4.7885,2.7872,0;13.4068,4.4239,0;.0046,-3.7517,0;11.1789,8.9945,0;12.6703,9.1491,0;10.5611,7.6283,0;13.5512,7.9293,0;11.4402,6.4073,0;6.785,-.5668,0;6.206,-.9029,0;7.0062,.9078,0;7.1468,.2539,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;11.6031,.0722,0;10.9626,.1168,0;8.9111,3.3385,0;9.3054,2.7975,0;1.4301,1.3671,0;1.9866,1.0444,0;9.9933,1.1538,0;12.7067,.9649,0;7.4214,3.4054,0;-.3831,.3213,0;5.316,-.81,0;8.9144,1.3607,0;10.4085,2.5162,0;6.8945,2.6796,0;.5945,1.3669,0;.038,-1.0415,0;10.2276,-.7692,0;9.568,-1.0241,0;9.3131,-.3645,0;13.1699,-.633,0;12.2082,-.9071,0;12.8261,-1.2509,0;8.106,4.9586,0;9.0204,4.5537,0;8.7656,5.2133,0;-1.0154,-1.5105,0;-1.7199,-1.4506,0;-1.6601,-.7461,0;3.2993,-1.5851,0;4.2763,-1.3723,0;3.8942,-1.9672,0;-.4876,-3.8393,0;-1.4722,-4.0145,0;-.8923,-4.4192,0;1.7109,-1.9244,0;1.8861,-2.909,0;2.2907,-2.3291,0;.6721,-4.6486,0;.2675,-5.2285,0;-.3124,-4.8238,0;5.782,2.2745,0;4.9745,1.6847,0;12.5407,3.7168,0;13.4528,3.3068,0;-1.2427,-2.4501,0;.9016,-3.0842,0;-.2582,-2.2749,0;13.7294,6.1976,0;-3.2759,-2.4402,0;-1.2225,1.9679,0;14.3244,1.8486,0;4.9907,3.2445,0;
Duplicates	CHEMBL5191182
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191182.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191182.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191182.sdf