CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193132 (2535596)

Formula C₃₁H₃₆N₄O₂S

MW 528.71

InChIKey HOZFCSASOBABKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 80

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.02

logP 7.6637

PSA 85.26

MR 151.601

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.40627

PM7_Total_Energy_ev -5804.66134

PM7_Electronic_Energy_ev -59473.20161

PM7_Dipole_Debye 4.53004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 500.41

PM7_COSMO_Volue_cubic_ang 638.21

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 2.978512839301644

OPENEYE_Name ~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]pyridine-3-sulfonamide

SMILES c1ccc2c(c1)ncn2C3=CCC4C3(CCC5C4CC=C6C5(CCC(C6)NS(=O)(=O)c7cccnc7)C)C

Canonical_SMILES C[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2n1cnc2c1cccc2)C)NS(=O)(=O)c1cccnc1

InChI 1/C31H36N4O2S/c1-30-15-13-22(34-38(36,37)23-6-5-17-32-19-23)18-21(30)9-10-24-25-11-12-29(31(25,2)16-14-26(24)30)35-20-33-27-7-3-4-8-28(27)35/h3-9,12,17,19-20,22,24-26,34H,10-11,13-16,18H2,1-2H3

InChI_3D 1S/C31H36N4O2S/c1-30-15-13-22(34-38(36,37)23-6-5-17-32-19-23)18-21(30)9-10-24-25-11-12-29(31(25,2)16-14-26(24)30)35-20-33-27-7-3-4-8-28(27)35/h3-9,12,17,19-20,22,24-26,34H,10-11,13-16,18H2,1-2H3/t22-,24-,25-,26-,30-,31-/m0/s1

AuxInfo 1/0/N:30,31,1,2,3,6,4,5,13,17,18,14,21,20,22,23,7,19,8,9,15,27,12,24,25,26,10,11,16,28,29,32,33,35,34,36,37,38/E:(36,37)/CRV:38.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d5s10;s6d8;;;d13;d14;s13;s14;s15;;;s21;s20;s17;s18s24;s20s24;s19s21;s15s22s26;s16s23s25;s28;s29;d7s8;d9s10;s9s11s16;s27;;;s12s35d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s35;/rC:;0,1.0058,0;13.3256,3.572,0;.868,-.4979,0;.868,1.5137,0;12.3356,3.7138,0;13.9442,4.3643,0;12.5767,5.4321,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;11.9581,4.6398,0;6.5802,4.8132,0;2.3298,3.0247,0;7.2501,4.0708,0;3.0029,2.2678,0;5.5968,4.606,0;2.6434,3.9849,0;8.2306,4.2754,0;5.6535,1.9405,0;8.5911,2.5774,0;7.6087,2.3627,0;4.6631,1.7325,0;5.2851,3.6507,0;4.301,3.4436,0;5.9607,2.8998,0;8.902,3.5337,0;6.9404,3.1141,0;3.9875,2.4835,0;7.919,3.3196,0;3.3166,3.225,0;13.5729,5.2983,0;2.6938,-.3126,0;2.6938,1.3168,0;9.977,4.9146,0;11.105,5.7677,0;10.8301,3.7867,0;10.9675,4.7772,0;-.4327,-.2506,0;-.4337,1.2545,0;13.5124,3.1082,0;.8677,-.9979,0;.868,2.0137,0;12.0279,3.3197,0;14.4391,4.2934,0;12.3879,5.895,0;3.7858,.5022,0;6.7349,5.2887,0;1.8403,2.9227,0;5.1018,4.6762,0;5.5801,5.1057,0;2.1681,4.1402,0;2.7986,4.4602,0;8.044,4.7393,0;8.6544,4.5406,0;6.1488,1.8719,0;5.6709,1.4408,0;9.0864,2.5087,0;8.6104,2.0778,0;7.7968,1.8995,0;7.1841,2.0987,0;4.8496,1.2685,0;4.2387,1.468,0;5.13,3.1754,0;4.328,3.9428,0;6.1139,3.3758,0;9.3437,3.2993,0;8.0218,2.8303,0;7.8163,3.8089,0;8.4084,3.4223,0;2.9458,2.8896,0;3.6874,3.5605,0;2.9812,3.5958,0;9.7889,5.3779,0;

Duplicates CHEMBL5193132

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193132.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193132.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193132.sdf

Formula	C₃₁H₃₆N₄O₂S
MW	528.71
InChIKey	HOZFCSASOBABKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	80
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.02
logP	7.6637
PSA	85.26
MR	151.601
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.40627
PM7_Total_Energy_ev	-5804.66134
PM7_Electronic_Energy_ev	-59473.20161
PM7_Dipole_Debye	4.53004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	500.41
PM7_COSMO_Volue_cubic_ang	638.21
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	2.978512839301644
OPENEYE_Name	~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]pyridine-3-sulfonamide
SMILES	c1ccc2c(c1)ncn2C3=CCC4C3(CCC5C4CC=C6C5(CCC(C6)NS(=O)(=O)c7cccnc7)C)C
Canonical_SMILES	C[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2n1cnc2c1cccc2)C)NS(=O)(=O)c1cccnc1
InChI	1/C31H36N4O2S/c1-30-15-13-22(34-38(36,37)23-6-5-17-32-19-23)18-21(30)9-10-24-25-11-12-29(31(25,2)16-14-26(24)30)35-20-33-27-7-3-4-8-28(27)35/h3-9,12,17,19-20,22,24-26,34H,10-11,13-16,18H2,1-2H3
InChI_3D	1S/C31H36N4O2S/c1-30-15-13-22(34-38(36,37)23-6-5-17-32-19-23)18-21(30)9-10-24-25-11-12-29(31(25,2)16-14-26(24)30)35-20-33-27-7-3-4-8-28(27)35/h3-9,12,17,19-20,22,24-26,34H,10-11,13-16,18H2,1-2H3/t22-,24-,25-,26-,30-,31-/m0/s1
AuxInfo	1/0/N:30,31,1,2,3,6,4,5,13,17,18,14,21,20,22,23,7,19,8,9,15,27,12,24,25,26,10,11,16,28,29,32,33,35,34,36,37,38/E:(36,37)/CRV:38.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d5s10;s6d8;;;d13;d14;s13;s14;s15;;;s21;s20;s17;s18s24;s20s24;s19s21;s15s22s26;s16s23s25;s28;s29;d7s8;d9s10;s9s11s16;s27;;;s12s35d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s35;/rC:;0,1.0058,0;13.3256,3.572,0;.868,-.4979,0;.868,1.5137,0;12.3356,3.7138,0;13.9442,4.3643,0;12.5767,5.4321,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;11.9581,4.6398,0;6.5802,4.8132,0;2.3298,3.0247,0;7.2501,4.0708,0;3.0029,2.2678,0;5.5968,4.606,0;2.6434,3.9849,0;8.2306,4.2754,0;5.6535,1.9405,0;8.5911,2.5774,0;7.6087,2.3627,0;4.6631,1.7325,0;5.2851,3.6507,0;4.301,3.4436,0;5.9607,2.8998,0;8.902,3.5337,0;6.9404,3.1141,0;3.9875,2.4835,0;7.919,3.3196,0;3.3166,3.225,0;13.5729,5.2983,0;2.6938,-.3126,0;2.6938,1.3168,0;9.977,4.9146,0;11.105,5.7677,0;10.8301,3.7867,0;10.9675,4.7772,0;-.4327,-.2506,0;-.4337,1.2545,0;13.5124,3.1082,0;.8677,-.9979,0;.868,2.0137,0;12.0279,3.3197,0;14.4391,4.2934,0;12.3879,5.895,0;3.7858,.5022,0;6.7349,5.2887,0;1.8403,2.9227,0;5.1018,4.6762,0;5.5801,5.1057,0;2.1681,4.1402,0;2.7986,4.4602,0;8.044,4.7393,0;8.6544,4.5406,0;6.1488,1.8719,0;5.6709,1.4408,0;9.0864,2.5087,0;8.6104,2.0778,0;7.7968,1.8995,0;7.1841,2.0987,0;4.8496,1.2685,0;4.2387,1.468,0;5.13,3.1754,0;4.328,3.9428,0;6.1139,3.3758,0;9.3437,3.2993,0;8.0218,2.8303,0;7.8163,3.8089,0;8.4084,3.4223,0;2.9458,2.8896,0;3.6874,3.5605,0;2.9812,3.5958,0;9.7889,5.3779,0;
Duplicates	CHEMBL5193132
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193132.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193132.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193132.sdf