CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185742 (2527541)

Formula C₃₂H₃₆N₄O

MW 492.66

InChIKey JQTBLQBOBNNBKG-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 79

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 7.0344

PSA 59.81

MR 148.701

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.55646

PM7_Total_Energy_ev -5455.75921

PM7_Electronic_Energy_ev -54906.72077

PM7_Dipole_Debye 4.57497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 494.71

PM7_COSMO_Volue_cubic_ang 611.87

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 2.9352347250509165

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-4-carboxamide

SMILES c1ccc2c(c1)ncn2C3=CCC4C3(CCC5C4CC=C6C5(CCC(C6)NC(=O)c7ccncc7)C)C

Canonical_SMILES O=C(c1ccncc1)N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2cnc3c2cccc3)C)C1)C

InChI 1/C32H36N4O/c1-31-15-11-23(35-30(37)21-13-17-33-18-14-21)19-22(31)7-8-24-25-9-10-29(32(25,2)16-12-26(24)31)36-20-34-27-5-3-4-6-28(27)36/h3-7,10,13-14,17-18,20,23-26H,8-9,11-12,15-16,19H2,1-2H3,(H,35,37)/f/h35H

InChI_3D 1S/C32H36N4O/c1-31-15-11-23(35-30(37)21-13-17-33-18-14-21)19-22(31)7-8-24-25-9-10-29(32(25,2)16-12-26(24)31)36-20-34-27-5-3-4-6-28(27)36/h3-7,10,13-14,17-18,20,23-26H,8-9,11-12,15-16,19H2,1-2H3,(H,35,37)/t23-,24-,25-,26-,31-,32-/m0/s1

AuxInfo 1/1/N:31,32,1,2,3,4,13,18,19,14,22,21,5,6,23,24,7,8,20,9,10,15,28,25,26,27,11,12,16,17,29,30,33,34,36,35,37/E:(13,14)(17,18)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s5d6;d3;d4s11;;;d13;d14;s10;s13;s14;s15;;;s22;s21;s18;s19s25;s21s25;s20s22;s15s23s27;s16s24s26;s29;s30;s7d8;d9s11;s9s12s16;s17s28;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s36;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;12.572,5.426,0;11.2029,6.4917,0;13.1894,6.2192,0;11.8204,7.2849,0;3.2858,.5022,0;11.5818,5.5663,0;1.736,-.0013,0;1.736,1.0058,0;6.5802,4.8132,0;2.3298,3.0247,0;7.2501,4.0708,0;3.0029,2.2678,0;10.9675,4.7772,0;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;12.8168,7.1527,0;2.6938,-.3126,0;2.6938,1.3168,0;9.977,4.9146,0;11.3438,3.8507,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;12.7594,4.9624,0;10.7075,6.5597,0;13.6845,6.149,0;11.6309,7.7476,0;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 CHEMBL5185742

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185742.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185742.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185742.sdf

Formula	C₃₂H₃₆N₄O
MW	492.66
InChIKey	JQTBLQBOBNNBKG-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	79
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	7.0344
PSA	59.81
MR	148.701
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.55646
PM7_Total_Energy_ev	-5455.75921
PM7_Electronic_Energy_ev	-54906.72077
PM7_Dipole_Debye	4.57497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	494.71
PM7_COSMO_Volue_cubic_ang	611.87
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	2.9352347250509165
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-4-carboxamide
SMILES	c1ccc2c(c1)ncn2C3=CCC4C3(CCC5C4CC=C6C5(CCC(C6)NC(=O)c7ccncc7)C)C
Canonical_SMILES	O=C(c1ccncc1)N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2cnc3c2cccc3)C)C1)C
InChI	1/C32H36N4O/c1-31-15-11-23(35-30(37)21-13-17-33-18-14-21)19-22(31)7-8-24-25-9-10-29(32(25,2)16-12-26(24)31)36-20-34-27-5-3-4-6-28(27)36/h3-7,10,13-14,17-18,20,23-26H,8-9,11-12,15-16,19H2,1-2H3,(H,35,37)/f/h35H
InChI_3D	1S/C32H36N4O/c1-31-15-11-23(35-30(37)21-13-17-33-18-14-21)19-22(31)7-8-24-25-9-10-29(32(25,2)16-12-26(24)31)36-20-34-27-5-3-4-6-28(27)36/h3-7,10,13-14,17-18,20,23-26H,8-9,11-12,15-16,19H2,1-2H3,(H,35,37)/t23-,24-,25-,26-,31-,32-/m0/s1
AuxInfo	1/1/N:31,32,1,2,3,4,13,18,19,14,22,21,5,6,23,24,7,8,20,9,10,15,28,25,26,27,11,12,16,17,29,30,33,34,36,35,37/E:(13,14)(17,18)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s5d6;d3;d4s11;;;d13;d14;s10;s13;s14;s15;;;s22;s21;s18;s19s25;s21s25;s20s22;s15s23s27;s16s24s26;s29;s30;s7d8;d9s11;s9s12s16;s17s28;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s36;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;12.572,5.426,0;11.2029,6.4917,0;13.1894,6.2192,0;11.8204,7.2849,0;3.2858,.5022,0;11.5818,5.5663,0;1.736,-.0013,0;1.736,1.0058,0;6.5802,4.8132,0;2.3298,3.0247,0;7.2501,4.0708,0;3.0029,2.2678,0;10.9675,4.7772,0;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;12.8168,7.1527,0;2.6938,-.3126,0;2.6938,1.3168,0;9.977,4.9146,0;11.3438,3.8507,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;12.7594,4.9624,0;10.7075,6.5597,0;13.6845,6.149,0;11.6309,7.7476,0;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	CHEMBL5185742
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185742.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185742.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185742.sdf