CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192131_p7 (2534494)

Formula C₄₁H₆₃N₂O₅

MW 663.96

InChIKey KGQOCBLHBFIJQU-RHRNERSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 111

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 116

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 11

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.08

logP 8.4633

PSA 93.55

MR 193.644

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.00757

PM7_Total_Energy_ev -7729.66158

PM7_Electronic_Energy_ev -106297.02725

PM7_Dipole_Debye 23.80861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.064

PM7_LUMO_Energy_ev -4.212

PM7_COSMO_Area_square_ang 576.66

PM7_COSMO_Volue_cubic_ang 879.51

PM7_Electron_Affinity_ev 4.212

PM7_Ionization_Energy_ev 11.064

PM7_Energy_Gap_ev 6.852

PM7_Global_Hardness_ev 3.426

PM7_Global_Softness_ev 0.29188558085230587

PM7_Chemical_Potential_ev -7.638

PM7_Electronigativity_ev 7.638

PM7_Back_Donation_Energy_ev -0.8565

PM7_Electrophilicity_ev 8.514162872154115

OPENEYE_Name 6-(2-ethylimidazol-3-ium-1-yl)hexyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate

SMILES c1cn(c([nH+]1)CC)CCCCCCOC(=O)C23CCC(C2C4CC5C6C(C4(CC3)C)(CCC(C6(C(CC(=O)O5)O)C)C(=C)C)C)C(=C)C

Canonical_SMILES CCc1[nH]ccn1CCCCCCOC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]([C@]3([C@H]1[C@@H](C2)OC(=O)C[C@H]3O)C)C(=C)C)C(=C)C

InChI 1/C41H62N2O5/c1-9-33-42-20-22-43(33)21-12-10-11-13-23-47-37(46)41-17-14-28(26(2)3)35(41)30-24-31-36-39(7,38(30,6)18-19-41)16-15-29(27(4)5)40(36,8)32(44)25-34(45)48-31/h20,22,28-32,35-36,44H,2,4,9-19,21,23-25H2,1,3,5-8H3/p+1/fC41H63N2O5/h42H/q+1

InChI_3D 1S/C41H63N2O5/c1-9-33-42-20-22-43(33)21-12-10-11-13-23-47-37(46)41-17-14-28(26(2)3)35(41)30-24-31-36-39(7,38(30,6)18-19-41)16-15-29(27(4)5)40(36,8)32(44)25-34(45)48-31/h20,22,28-32,35-36,42,44H,2,4,9-19,21,23-25H2,1,3,5-8H3/t28-,29-,30+,31+,32+,35+,36-,38+,39+,40+,41-/m0/s1

AuxInfo 1/1/N:34,5,29,6,30,31,32,33,35,36,37,38,39,11,12,15,13,16,14,1,40,2,41,17,10,7,8,18,19,20,23,24,3,4,21,22,9,26,27,28,25,42,43,47,44,45,48,46/F:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s7;s8;s26;s27;s28;;s3s34;;s36;s36;s37;s38;s39;s1d3;s2s3s40;d4;d9;s4s23;s24;s9s41;s1;s2;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s47;s42;/rC:;-.3065,.9519,0;1.3131,.9519,0;12.5725,2.9877,0;9.0674,7.9121,0;9.6739,-1.8066,0;9.6564,7.104,0;10.572,-1.3668,0;5.9963,4.417,0;12.7526,2.004,0;8.0803,6.0029,0;9.6971,.2731,0;7.3382,5.3326,0;7.341,3.5055,0;9.108,1.0812,0;7.93,2.6974,0;10.3241,3.8237,0;8.9471,5.5042,0;10.6914,.3791,0;9.3297,3.7176,0;8.7407,4.5258,0;10.5077,2.1014,0;10.9131,3.0156,0;12.0958,1.2499,0;7.7463,4.4197,0;8.9244,2.8035,0;9.5134,1.9954,0;11.0968,1.2933,0;10.6508,7.2101,0;11.4019,-1.9247,0;8.3353,3.6116,0;7.7732,1.8098,0;10.1024,1.1872,0;3.216,1.5674,0;2.2646,1.2597,0;1.4976,3.5441,0;2.4976,3.5457,0;.4976,3.5426,0;3.4976,3.5472,0;.4992,2.5426,0;4.4976,3.5487,0;1.0014,0,0;.5007,1.5426,0;13.3807,3.5767,0;5.495,5.2823,0;11.6912,3.4602,0;13.6381,.423,0;5.4976,3.5502,0;-.2944,-.4041,0;-.7821,1.1062,0;9.2701,8.3692,0;8.5702,7.8591,0;9.6398,-2.3054,0;9.2589,-1.5276,0;13.2121,2.2012,0;13.0471,1.6,0;7.7082,6.3369,0;8.3736,6.4079,0;9.8356,-.2074,0;9.248,.0532,0;6.9055,5.082,0;7.0437,5.7367,0;6.9942,3.1453,0;6.926,3.7845,0;8.7613,.721,0;8.6931,1.3601,0;8.0685,2.217,0;7.4809,2.4775,0;10.1855,4.3041,0;10.7731,4.0436,0;9.4229,5.3504,0;11.1767,.2589,0;9.6242,3.3136,0;9.2296,4.6305,0;11.0075,2.1171,0;10.4159,2.9625,0;11.9635,.7678,0;10.7038,6.7129,0;10.5978,7.7072,0;11.148,7.2631,0;11.6809,-1.5098,0;11.8168,-2.2037,0;11.1229,-2.3397,0;8.7394,3.9061,0;7.9313,3.3171,0;8.0408,4.0156,0;7.7202,2.3069,0;7.8263,1.3126,0;7.2761,1.7567,0;10.0494,1.6844,0;10.1554,.6901,0;9.6052,1.1342,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.1107,1.7354,0;2.4184,.7839,0;1.4969,4.0441,0;1.4984,3.0441,0;2.4969,4.0457,0;2.4984,3.0457,0;-.0024,3.5418,0;.4969,4.0426,0;3.4969,4.0472,0;3.4984,3.0472,0;-.0008,2.5418,0;.9992,2.5434,0;4.4969,4.0487,0;4.4984,3.0487,0;13.6538,-.0767,0;1.2948,-.4048,0;

Duplicates CHEMBL5192131_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192131_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192131_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192131_p7.sdf

Formula	C₄₁H₆₃N₂O₅
MW	663.96
InChIKey	KGQOCBLHBFIJQU-RHRNERSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	111
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	116
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	11
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.08
logP	8.4633
PSA	93.55
MR	193.644
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.00757
PM7_Total_Energy_ev	-7729.66158
PM7_Electronic_Energy_ev	-106297.02725
PM7_Dipole_Debye	23.80861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.064
PM7_LUMO_Energy_ev	-4.212
PM7_COSMO_Area_square_ang	576.66
PM7_COSMO_Volue_cubic_ang	879.51
PM7_Electron_Affinity_ev	4.212
PM7_Ionization_Energy_ev	11.064
PM7_Energy_Gap_ev	6.852
PM7_Global_Hardness_ev	3.426
PM7_Global_Softness_ev	0.29188558085230587
PM7_Chemical_Potential_ev	-7.638
PM7_Electronigativity_ev	7.638
PM7_Back_Donation_Energy_ev	-0.8565
PM7_Electrophilicity_ev	8.514162872154115
OPENEYE_Name	6-(2-ethylimidazol-3-ium-1-yl)hexyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate
SMILES	c1cn(c([nH+]1)CC)CCCCCCOC(=O)C23CCC(C2C4CC5C6C(C4(CC3)C)(CCC(C6(C(CC(=O)O5)O)C)C(=C)C)C)C(=C)C
Canonical_SMILES	CCc1[nH]ccn1CCCCCCOC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]([C@]3([C@H]1[C@@H](C2)OC(=O)C[C@H]3O)C)C(=C)C)C(=C)C
InChI	1/C41H62N2O5/c1-9-33-42-20-22-43(33)21-12-10-11-13-23-47-37(46)41-17-14-28(26(2)3)35(41)30-24-31-36-39(7,38(30,6)18-19-41)16-15-29(27(4)5)40(36,8)32(44)25-34(45)48-31/h20,22,28-32,35-36,44H,2,4,9-19,21,23-25H2,1,3,5-8H3/p+1/fC41H63N2O5/h42H/q+1
InChI_3D	1S/C41H63N2O5/c1-9-33-42-20-22-43(33)21-12-10-11-13-23-47-37(46)41-17-14-28(26(2)3)35(41)30-24-31-36-39(7,38(30,6)18-19-41)16-15-29(27(4)5)40(36,8)32(44)25-34(45)48-31/h20,22,28-32,35-36,42,44H,2,4,9-19,21,23-25H2,1,3,5-8H3/t28-,29-,30+,31+,32+,35+,36-,38+,39+,40+,41-/m0/s1
AuxInfo	1/1/N:34,5,29,6,30,31,32,33,35,36,37,38,39,11,12,15,13,16,14,1,40,2,41,17,10,7,8,18,19,20,23,24,3,4,21,22,9,26,27,28,25,42,43,47,44,45,48,46/F:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s7;s8;s26;s27;s28;;s3s34;;s36;s36;s37;s38;s39;s1d3;s2s3s40;d4;d9;s4s23;s24;s9s41;s1;s2;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s47;s42;/rC:;-.3065,.9519,0;1.3131,.9519,0;12.5725,2.9877,0;9.0674,7.9121,0;9.6739,-1.8066,0;9.6564,7.104,0;10.572,-1.3668,0;5.9963,4.417,0;12.7526,2.004,0;8.0803,6.0029,0;9.6971,.2731,0;7.3382,5.3326,0;7.341,3.5055,0;9.108,1.0812,0;7.93,2.6974,0;10.3241,3.8237,0;8.9471,5.5042,0;10.6914,.3791,0;9.3297,3.7176,0;8.7407,4.5258,0;10.5077,2.1014,0;10.9131,3.0156,0;12.0958,1.2499,0;7.7463,4.4197,0;8.9244,2.8035,0;9.5134,1.9954,0;11.0968,1.2933,0;10.6508,7.2101,0;11.4019,-1.9247,0;8.3353,3.6116,0;7.7732,1.8098,0;10.1024,1.1872,0;3.216,1.5674,0;2.2646,1.2597,0;1.4976,3.5441,0;2.4976,3.5457,0;.4976,3.5426,0;3.4976,3.5472,0;.4992,2.5426,0;4.4976,3.5487,0;1.0014,0,0;.5007,1.5426,0;13.3807,3.5767,0;5.495,5.2823,0;11.6912,3.4602,0;13.6381,.423,0;5.4976,3.5502,0;-.2944,-.4041,0;-.7821,1.1062,0;9.2701,8.3692,0;8.5702,7.8591,0;9.6398,-2.3054,0;9.2589,-1.5276,0;13.2121,2.2012,0;13.0471,1.6,0;7.7082,6.3369,0;8.3736,6.4079,0;9.8356,-.2074,0;9.248,.0532,0;6.9055,5.082,0;7.0437,5.7367,0;6.9942,3.1453,0;6.926,3.7845,0;8.7613,.721,0;8.6931,1.3601,0;8.0685,2.217,0;7.4809,2.4775,0;10.1855,4.3041,0;10.7731,4.0436,0;9.4229,5.3504,0;11.1767,.2589,0;9.6242,3.3136,0;9.2296,4.6305,0;11.0075,2.1171,0;10.4159,2.9625,0;11.9635,.7678,0;10.7038,6.7129,0;10.5978,7.7072,0;11.148,7.2631,0;11.6809,-1.5098,0;11.8168,-2.2037,0;11.1229,-2.3397,0;8.7394,3.9061,0;7.9313,3.3171,0;8.0408,4.0156,0;7.7202,2.3069,0;7.8263,1.3126,0;7.2761,1.7567,0;10.0494,1.6844,0;10.1554,.6901,0;9.6052,1.1342,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.1107,1.7354,0;2.4184,.7839,0;1.4969,4.0441,0;1.4984,3.0441,0;2.4969,4.0457,0;2.4984,3.0457,0;-.0024,3.5418,0;.4969,4.0426,0;3.4969,4.0472,0;3.4984,3.0472,0;-.0008,2.5418,0;.9992,2.5434,0;4.4969,4.0487,0;4.4984,3.0487,0;13.6538,-.0767,0;1.2948,-.4048,0;
Duplicates	CHEMBL5192131_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192131_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192131_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192131_p7.sdf