CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192232 (2534606)

Formula C₃₂H₅₄N₂O₄S

MW 562.85

InChIKey NXYUIOFYEXFNSM-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.98

logP 9.0481

PSA 92.88

MR 162.255

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.72087

PM7_Total_Energy_ev -6391.47604

PM7_Electronic_Energy_ev -68456.57247

PM7_Dipole_Debye 5.92796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 586.62

PM7_COSMO_Volue_cubic_ang 737.24

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 9.383

PM7_Global_Hardness_ev 4.6915

PM7_Global_Softness_ev 0.2131514441010338

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -1.172875

PM7_Electrophilicity_ev 2.3899563305978897

OPENEYE_Name [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] ~{N}-[2-(vinylsulfonylamino)ethyl]carbamate

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC(=O)NCCNS(=O)(=O)C=C

Canonical_SMILES C=CS(=O)(=O)NCCNC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C

InChI 1/C32H54N2O4S/c1-7-39(36,37)34-20-19-33-30(35)38-25-15-17-31(5)24(21-25)11-12-26-28-14-13-27(23(4)10-8-9-22(2)3)32(28,6)18-16-29(26)31/h7,11,22-23,25-29,34H,1,8-10,12-21H2,2-6H3,(H,33,35)/f/h33H

InChI_3D 1S/C32H54N2O4S/c1-7-39(36,37)34-20-19-33-30(35)38-25-15-17-31(5)24(21-25)11-12-26-28-14-13-27(23(4)10-8-9-22(2)3)32(28,6)18-16-29(26)31/h7,11,22-23,25-29,34H,1,8-10,12-21H2,2-6H3,(H,33,35)/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

AuxInfo 1/1/N:3,24,25,23,21,22,4,26,28,27,1,6,10,8,11,9,12,13,29,30,7,32,31,2,18,14,17,16,15,5,19,20,33,34,35,36,37,38,39/E:(2,3)(36,37)/F:m/E:m/CRV:39.6/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;s2s12s15;s13s16s17;s19;s20;;;;;s26;s26;;s29;s17s23s27;s24s25s28;s5s29;s30;d5;;;s5s18;s4s34d36d37;s1;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;/rC:2.6037,-.4989,0;1.7371,0,0;-.0232,-7.7014,0;-.6675,-6.9366,0;-1.5798,-1.8212,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;6.1034,5.0815,0;5.3388,4.437,0;5.459,5.8461,0;-1.2757,-3.5263,0;-.6314,-4.2911,0;4.5742,3.7925,0;4.8145,6.6107,0;-1.92,-2.7616,0;.0129,-5.0559,0;-2.2241,-1.0564,0;.613,-6.3365,0;-1.2677,-5.6561,0;-.5953,-1.6456,0;-.3273,-5.9963,0;2.6036,-.9989,0;-.1933,-8.1716,0;.469,-7.6136,0;-1.1597,-7.0244,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;5.9013,6.8729,0;5.2568,7.6375,0;5.9614,7.5775,0;4.5523,7.6976,0;3.7877,7.0531,0;3.8477,7.7576,0;6.4257,4.6992,0;6.4857,5.4037,0;5.6611,4.0547,0;5.0166,4.8193,0;5.8413,6.1683,0;5.0766,5.5239,0;-1.6581,-3.8485,0;-.8933,-3.2042,0;-1.0138,-4.6133,0;-.249,-3.969,0;4.1919,3.4703,0;4.4322,6.2885,0;-2.4122,-2.8493,0;.5051,-4.9681,0;

Duplicates CHEMBL5192232

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192232.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192232.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192232.sdf

Formula	C₃₂H₅₄N₂O₄S
MW	562.85
InChIKey	NXYUIOFYEXFNSM-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.98
logP	9.0481
PSA	92.88
MR	162.255
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.72087
PM7_Total_Energy_ev	-6391.47604
PM7_Electronic_Energy_ev	-68456.57247
PM7_Dipole_Debye	5.92796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	586.62
PM7_COSMO_Volue_cubic_ang	737.24
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	9.383
PM7_Global_Hardness_ev	4.6915
PM7_Global_Softness_ev	0.2131514441010338
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-1.172875
PM7_Electrophilicity_ev	2.3899563305978897
OPENEYE_Name	[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] ~{N}-[2-(vinylsulfonylamino)ethyl]carbamate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC(=O)NCCNS(=O)(=O)C=C
Canonical_SMILES	C=CS(=O)(=O)NCCNC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
InChI	1/C32H54N2O4S/c1-7-39(36,37)34-20-19-33-30(35)38-25-15-17-31(5)24(21-25)11-12-26-28-14-13-27(23(4)10-8-9-22(2)3)32(28,6)18-16-29(26)31/h7,11,22-23,25-29,34H,1,8-10,12-21H2,2-6H3,(H,33,35)/f/h33H
InChI_3D	1S/C32H54N2O4S/c1-7-39(36,37)34-20-19-33-30(35)38-25-15-17-31(5)24(21-25)11-12-26-28-14-13-27(23(4)10-8-9-22(2)3)32(28,6)18-16-29(26)31/h7,11,22-23,25-29,34H,1,8-10,12-21H2,2-6H3,(H,33,35)/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1
AuxInfo	1/1/N:3,24,25,23,21,22,4,26,28,27,1,6,10,8,11,9,12,13,29,30,7,32,31,2,18,14,17,16,15,5,19,20,33,34,35,36,37,38,39/E:(2,3)(36,37)/F:m/E:m/CRV:39.6/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;s2s12s15;s13s16s17;s19;s20;;;;;s26;s26;;s29;s17s23s27;s24s25s28;s5s29;s30;d5;;;s5s18;s4s34d36d37;s1;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;/rC:2.6037,-.4989,0;1.7371,0,0;-.0232,-7.7014,0;-.6675,-6.9366,0;-1.5798,-1.8212,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;6.1034,5.0815,0;5.3388,4.437,0;5.459,5.8461,0;-1.2757,-3.5263,0;-.6314,-4.2911,0;4.5742,3.7925,0;4.8145,6.6107,0;-1.92,-2.7616,0;.0129,-5.0559,0;-2.2241,-1.0564,0;.613,-6.3365,0;-1.2677,-5.6561,0;-.5953,-1.6456,0;-.3273,-5.9963,0;2.6036,-.9989,0;-.1933,-8.1716,0;.469,-7.6136,0;-1.1597,-7.0244,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;5.9013,6.8729,0;5.2568,7.6375,0;5.9614,7.5775,0;4.5523,7.6976,0;3.7877,7.0531,0;3.8477,7.7576,0;6.4257,4.6992,0;6.4857,5.4037,0;5.6611,4.0547,0;5.0166,4.8193,0;5.8413,6.1683,0;5.0766,5.5239,0;-1.6581,-3.8485,0;-.8933,-3.2042,0;-1.0138,-4.6133,0;-.249,-3.969,0;4.1919,3.4703,0;4.4322,6.2885,0;-2.4122,-2.8493,0;.5051,-4.9681,0;
Duplicates	CHEMBL5192232
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192232.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192232.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192232.sdf