CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183151_s0 (98005)

Formula C₃₇H₆₄N₂O₆

MW 632.92

InChIKey HPBSFWKYNVENKV-RXWMBKORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 113

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.36

logP 8.5758

PSA 145.1

MR 179.189

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.48811

PM7_Total_Energy_ev -7555.3191

PM7_Electronic_Energy_ev -100256.57609

PM7_Dipole_Debye 5.72632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.82

PM7_LUMO_Energy_ev 0.517

PM7_COSMO_Area_square_ang 549.08

PM7_COSMO_Volue_cubic_ang 830.12

PM7_Electron_Affinity_ev -0.517

PM7_Ionization_Energy_ev 9.82

PM7_Energy_Gap_ev 10.337

PM7_Global_Hardness_ev 5.1685

PM7_Global_Softness_ev 0.19347973299796847

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -1.292125

PM7_Electrophilicity_ev 2.093107502176647

OPENEYE_Name [(2~{S},3~{R},4~{S},7~{S})-7-[(3~{R},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-carbamoyloxy-3,4-dihydroxy-octyl] carbamate

SMILES C(=O)(N)OCC(C(C(CCC(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C)O)O)OC(=O)N

Canonical_SMILES NC(=O)O[C@H]([C@@H]([C@H](CC[C@@H]([C@H]1CC[C@@]2([C@H]1CC[C@]1([C@@H]2CC[C@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C)O)O)COC(=O)N

InChI 1/C37H64N2O6/c1-22(9-10-25(40)30(41)26(45-32(39)43)21-44-31(38)42)23-13-18-34(4)24(23)14-19-36(6)28(34)11-12-29-35(5)17-8-16-33(2,3)27(35)15-20-37(29,36)7/h22-30,40-41H,8-21H2,1-7H3,(H2,38,42)(H2,39,43)/f/h38-39H2

InChI_3D 1S/C37H64N2O6/c1-22(9-10-25(40)30(41)26(45-32(39)43)21-44-31(38)42)23-13-18-34(4)24(23)14-19-36(6)28(34)11-12-29-35(5)17-8-16-33(2,3)27(35)15-20-37(29,36)7/h22-30,40-41H,8-21H2,1-7H3,(H2,38,42)(H2,39,43)/t22-,23+,24-,25-,26-,27-,28+,29+,30+,34+,35-,36-,37-/m0/s1

AuxInfo 1/1/N:30,28,29,24,25,26,27,3,31,32,4,5,8,6,7,13,9,12,10,11,33,34,18,14,35,36,17,15,16,37,1,2,23,19,20,21,22,38,39,42,43,40,41,44,45/E:(2,3)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s3;s6;s7;s8;s3;s6;s4;s5;s7;s8s14;s12s14s15;s9s16s17;s10s15;s11s16s21;s13s17;s19;s20;s21;s22;s23;s23;;;s31;;s18s30s31;s32;s33;s35s36;s1;s2;d1;d2;s35;s37;s1s33;s2s36;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s39;s39;s42;s43;/rC:;1.366,1.0981,0;11.3209,3.8841,0;7.8568,5.8841,0;8.7228,5.3841,0;5.2587,4.3841,0;8.7228,2.3841,0;4.9223,6.9667,0;10.4548,4.3841,0;6.1247,3.8841,0;7.8568,2.8841,0;5.9168,6.8622,0;11.3209,2.8841,0;5.2587,5.3841,0;6.9907,5.3841,0;8.7228,4.3841,0;9.5888,2.8841,0;4.5155,6.0532,0;6.1247,5.8841,0;9.5888,3.8841,0;6.9907,4.3841,0;7.8568,3.8841,0;10.4548,2.3841,0;6.1247,4.8841,0;10.4548,3.3841,0;7.8568,4.8841,0;8.7228,3.3841,0;9.33,1.0435,0;11.5797,1.0435,0;3.5,7.7942,0;2.5,6.0622,0;2,5.1962,0;0,1.7321,0;3,6.9282,0;1.5,4.3301,0;.5,2.5981,0;1,3.4641,0;-.5,-.866,0;2.2321,.5981,0;1,0,0;.5,.5981,0;.634,4.8301,0;1.866,2.9641,0;-.5,.866,0;1.366,2.0981,0;11.8133,3.7972,0;11.4919,4.3539,0;8.1782,6.2671,0;7.5354,6.2671,0;9.2152,5.2972,0;8.8938,5.8539,0;4.7663,4.4709,0;5.0877,3.9142,0;8.4014,2.0011,0;9.0442,2.0011,0;5.0262,7.4558,0;4.4468,7.1213,0;10.7762,4.7671,0;10.1334,4.7671,0;5.8033,3.5011,0;6.4461,3.5011,0;7.3644,2.9709,0;7.6858,2.4142,0;6.4141,6.9145,0;5.9168,7.3622,0;11.4919,2.4142,0;11.8133,2.9709,0;5.311,5.8813,0;6.9907,5.8841,0;9.1558,4.6341,0;10.0218,3.1341,0;4.2217,5.6487,0;6.6247,4.8841,0;5.6247,4.8841,0;6.1247,4.3841,0;10.7048,3.8171,0;10.2048,2.9511,0;10.8879,3.1341,0;7.6068,5.3171,0;8.1068,4.4511,0;8.2898,5.1341,0;8.9728,3.8171,0;8.4728,2.9511,0;9.1558,3.1341,0;8.9469,1.3649,0;9.713,.7221,0;9.0086,.6605,0;11.1967,.7221,0;11.9627,1.3649,0;11.9011,.6605,0;3.933,7.5442,0;3.067,8.0442,0;3.75,8.2272,0;2.933,5.8122,0;2.067,6.3122,0;1.567,5.4462,0;2.433,4.9462,0;.433,1.4821,0;-.433,1.9821,0;2.567,7.1782,0;1.933,4.0801,0;.067,2.8481,0;.567,3.7141,0;-.25,-1.299,0;-1,-.866,0;2.2321,.0981,0;2.6651,.8481,0;.634,5.3301,0;2.299,3.2141,0;

Duplicates ChEBI183151_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183151_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183151_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183151_s0.sdf

Formula	C₃₇H₆₄N₂O₆
MW	632.92
InChIKey	HPBSFWKYNVENKV-RXWMBKORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	113
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.36
logP	8.5758
PSA	145.1
MR	179.189
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.48811
PM7_Total_Energy_ev	-7555.3191
PM7_Electronic_Energy_ev	-100256.57609
PM7_Dipole_Debye	5.72632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.82
PM7_LUMO_Energy_ev	0.517
PM7_COSMO_Area_square_ang	549.08
PM7_COSMO_Volue_cubic_ang	830.12
PM7_Electron_Affinity_ev	-0.517
PM7_Ionization_Energy_ev	9.82
PM7_Energy_Gap_ev	10.337
PM7_Global_Hardness_ev	5.1685
PM7_Global_Softness_ev	0.19347973299796847
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-1.292125
PM7_Electrophilicity_ev	2.093107502176647
OPENEYE_Name	[(2~{S},3~{R},4~{S},7~{S})-7-[(3~{R},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-carbamoyloxy-3,4-dihydroxy-octyl] carbamate
SMILES	C(=O)(N)OCC(C(C(CCC(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C)O)O)OC(=O)N
Canonical_SMILES	NC(=O)O[C@H]([C@@H]([C@H](CC[C@@H]([C@H]1CC[C@@]2([C@H]1CC[C@]1([C@@H]2CC[C@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C)O)O)COC(=O)N
InChI	1/C37H64N2O6/c1-22(9-10-25(40)30(41)26(45-32(39)43)21-44-31(38)42)23-13-18-34(4)24(23)14-19-36(6)28(34)11-12-29-35(5)17-8-16-33(2,3)27(35)15-20-37(29,36)7/h22-30,40-41H,8-21H2,1-7H3,(H2,38,42)(H2,39,43)/f/h38-39H2
InChI_3D	1S/C37H64N2O6/c1-22(9-10-25(40)30(41)26(45-32(39)43)21-44-31(38)42)23-13-18-34(4)24(23)14-19-36(6)28(34)11-12-29-35(5)17-8-16-33(2,3)27(35)15-20-37(29,36)7/h22-30,40-41H,8-21H2,1-7H3,(H2,38,42)(H2,39,43)/t22-,23+,24-,25-,26-,27-,28+,29+,30+,34+,35-,36-,37-/m0/s1
AuxInfo	1/1/N:30,28,29,24,25,26,27,3,31,32,4,5,8,6,7,13,9,12,10,11,33,34,18,14,35,36,17,15,16,37,1,2,23,19,20,21,22,38,39,42,43,40,41,44,45/E:(2,3)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s3;s6;s7;s8;s3;s6;s4;s5;s7;s8s14;s12s14s15;s9s16s17;s10s15;s11s16s21;s13s17;s19;s20;s21;s22;s23;s23;;;s31;;s18s30s31;s32;s33;s35s36;s1;s2;d1;d2;s35;s37;s1s33;s2s36;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s39;s39;s42;s43;/rC:;1.366,1.0981,0;11.3209,3.8841,0;7.8568,5.8841,0;8.7228,5.3841,0;5.2587,4.3841,0;8.7228,2.3841,0;4.9223,6.9667,0;10.4548,4.3841,0;6.1247,3.8841,0;7.8568,2.8841,0;5.9168,6.8622,0;11.3209,2.8841,0;5.2587,5.3841,0;6.9907,5.3841,0;8.7228,4.3841,0;9.5888,2.8841,0;4.5155,6.0532,0;6.1247,5.8841,0;9.5888,3.8841,0;6.9907,4.3841,0;7.8568,3.8841,0;10.4548,2.3841,0;6.1247,4.8841,0;10.4548,3.3841,0;7.8568,4.8841,0;8.7228,3.3841,0;9.33,1.0435,0;11.5797,1.0435,0;3.5,7.7942,0;2.5,6.0622,0;2,5.1962,0;0,1.7321,0;3,6.9282,0;1.5,4.3301,0;.5,2.5981,0;1,3.4641,0;-.5,-.866,0;2.2321,.5981,0;1,0,0;.5,.5981,0;.634,4.8301,0;1.866,2.9641,0;-.5,.866,0;1.366,2.0981,0;11.8133,3.7972,0;11.4919,4.3539,0;8.1782,6.2671,0;7.5354,6.2671,0;9.2152,5.2972,0;8.8938,5.8539,0;4.7663,4.4709,0;5.0877,3.9142,0;8.4014,2.0011,0;9.0442,2.0011,0;5.0262,7.4558,0;4.4468,7.1213,0;10.7762,4.7671,0;10.1334,4.7671,0;5.8033,3.5011,0;6.4461,3.5011,0;7.3644,2.9709,0;7.6858,2.4142,0;6.4141,6.9145,0;5.9168,7.3622,0;11.4919,2.4142,0;11.8133,2.9709,0;5.311,5.8813,0;6.9907,5.8841,0;9.1558,4.6341,0;10.0218,3.1341,0;4.2217,5.6487,0;6.6247,4.8841,0;5.6247,4.8841,0;6.1247,4.3841,0;10.7048,3.8171,0;10.2048,2.9511,0;10.8879,3.1341,0;7.6068,5.3171,0;8.1068,4.4511,0;8.2898,5.1341,0;8.9728,3.8171,0;8.4728,2.9511,0;9.1558,3.1341,0;8.9469,1.3649,0;9.713,.7221,0;9.0086,.6605,0;11.1967,.7221,0;11.9627,1.3649,0;11.9011,.6605,0;3.933,7.5442,0;3.067,8.0442,0;3.75,8.2272,0;2.933,5.8122,0;2.067,6.3122,0;1.567,5.4462,0;2.433,4.9462,0;.433,1.4821,0;-.433,1.9821,0;2.567,7.1782,0;1.933,4.0801,0;.067,2.8481,0;.567,3.7141,0;-.25,-1.299,0;-1,-.866,0;2.2321,.0981,0;2.6651,.8481,0;.634,5.3301,0;2.299,3.2141,0;
Duplicates	ChEBI183151_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183151_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183151_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183151_s0.sdf