CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193101_p0 (2535562)

Formula C₂₈H₂₉N₅O₂

MW 467.57

InChIKey STFZCQCCFVPNQE-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.8608

PSA 90.12

MR 141.628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.72883

PM7_Total_Energy_ev -5350.7473

PM7_Electronic_Energy_ev -47132.96666

PM7_Dipole_Debye 6.28799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 498.99

PM7_COSMO_Volue_cubic_ang 567.34

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 3.1001334400854015

OPENEYE_Name ~{N}-(1-benzyl-4-piperidyl)-1-(cyclopropanecarbonylamino)-9~{H}-pyrido[3,4-b]indole-7-carboxamide

SMILES c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC1CCN(CC1)Cc1ccccc1

InChI 1/C28H29N5O2/c34-27(19-6-7-19)32-26-25-23(10-13-29-26)22-9-8-20(16-24(22)31-25)28(35)30-21-11-14-33(15-12-21)17-18-4-2-1-3-5-18/h1-5,8-10,13,16,19,21,31H,6-7,11-12,14-15,17H2,(H,30,35)(H,29,32,34)/f/h30,32H

InChI_3D 1S/C28H29N5O2/c34-27(19-6-7-19)32-26-25-23(10-13-29-26)22-9-8-20(16-24(22)31-25)28(35)30-21-11-14-33(15-12-21)17-18-4-2-1-3-5-18/h1-5,8-10,13,16,19,21,31H,6-7,11-12,14-15,17H2,(H,30,35)(H,29,32,34)

AuxInfo 1/1/N:1,2,3,6,7,20,21,5,4,8,22,23,10,24,25,9,28,14,26,13,27,11,12,15,16,17,19,18,29,33,30,32,31,35,34/E:(2,3)(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s4;s8s11;s5d9;d6s7;s9d11;d12;s16;s13;;;s20;;;s22;s23;s19s20s21;s22s23;s14;s10d17;s15s16;s24s25s28;s17s19;s18s27;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s30;s32;s33;/rC:-8.9916,-2.0338,0;-8.1455,-2.5669,0;-8.9588,-1.0343,0;.9816,-.2059,0;;-7.2576,-2.0957,0;-8.0709,-.5631,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-7.2158,-1.0914,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;-1.2925,1.1683,0;5.2351,2.8643,0;6.5358,3.6776,0;6.1609,4.6046,0;-4.5194,1.3217,0;-3.7061,-.2109,0;-5.4073,.8504,0;-4.594,-.6821,0;5.5434,3.8156,0;-3.6733,.7886,0;-6.3324,-.6226,0;4.6201,.9615,0;2.1552,2.0893,0;-5.4491,-.1538,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-9.4332,-2.2682,0;-8.164,-3.0665,0;-9.383,-.7696,0;1.1369,-.6812,0;-.3337,-.3724,0;-6.8345,-2.3622,0;-8.0545,-.0634,0;3.1701,-.6803,0;.2068,2.1833,0;4.6438,-.3705,0;7.0248,3.7819,0;6.5537,3.1779,0;5.8264,4.9763,0;6.5849,4.8696,0;-4.1838,1.6923,0;-4.8266,1.7162,0;-3.5515,-.6864,0;-3.211,-.1407,0;-5.5605,1.3264,0;-5.9028,.7832,0;-4.9274,-1.0547,0;-4.2857,-1.0758,0;5.102,4.0504,0;-3.4852,1.2519,0;-6.0981,-1.0643,0;-6.5668,-.181,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;

Duplicates CHEMBL5193101_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193101_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193101_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193101_p0.sdf

Formula	C₂₈H₂₉N₅O₂
MW	467.57
InChIKey	STFZCQCCFVPNQE-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.8608
PSA	90.12
MR	141.628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.72883
PM7_Total_Energy_ev	-5350.7473
PM7_Electronic_Energy_ev	-47132.96666
PM7_Dipole_Debye	6.28799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	498.99
PM7_COSMO_Volue_cubic_ang	567.34
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	3.1001334400854015
OPENEYE_Name	~{N}-(1-benzyl-4-piperidyl)-1-(cyclopropanecarbonylamino)-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC1CCN(CC1)Cc1ccccc1
InChI	1/C28H29N5O2/c34-27(19-6-7-19)32-26-25-23(10-13-29-26)22-9-8-20(16-24(22)31-25)28(35)30-21-11-14-33(15-12-21)17-18-4-2-1-3-5-18/h1-5,8-10,13,16,19,21,31H,6-7,11-12,14-15,17H2,(H,30,35)(H,29,32,34)/f/h30,32H
InChI_3D	1S/C28H29N5O2/c34-27(19-6-7-19)32-26-25-23(10-13-29-26)22-9-8-20(16-24(22)31-25)28(35)30-21-11-14-33(15-12-21)17-18-4-2-1-3-5-18/h1-5,8-10,13,16,19,21,31H,6-7,11-12,14-15,17H2,(H,30,35)(H,29,32,34)
AuxInfo	1/1/N:1,2,3,6,7,20,21,5,4,8,22,23,10,24,25,9,28,14,26,13,27,11,12,15,16,17,19,18,29,33,30,32,31,35,34/E:(2,3)(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s4;s8s11;s5d9;d6s7;s9d11;d12;s16;s13;;;s20;;;s22;s23;s19s20s21;s22s23;s14;s10d17;s15s16;s24s25s28;s17s19;s18s27;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s30;s32;s33;/rC:-8.9916,-2.0338,0;-8.1455,-2.5669,0;-8.9588,-1.0343,0;.9816,-.2059,0;;-7.2576,-2.0957,0;-8.0709,-.5631,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-7.2158,-1.0914,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;-1.2925,1.1683,0;5.2351,2.8643,0;6.5358,3.6776,0;6.1609,4.6046,0;-4.5194,1.3217,0;-3.7061,-.2109,0;-5.4073,.8504,0;-4.594,-.6821,0;5.5434,3.8156,0;-3.6733,.7886,0;-6.3324,-.6226,0;4.6201,.9615,0;2.1552,2.0893,0;-5.4491,-.1538,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-9.4332,-2.2682,0;-8.164,-3.0665,0;-9.383,-.7696,0;1.1369,-.6812,0;-.3337,-.3724,0;-6.8345,-2.3622,0;-8.0545,-.0634,0;3.1701,-.6803,0;.2068,2.1833,0;4.6438,-.3705,0;7.0248,3.7819,0;6.5537,3.1779,0;5.8264,4.9763,0;6.5849,4.8696,0;-4.1838,1.6923,0;-4.8266,1.7162,0;-3.5515,-.6864,0;-3.211,-.1407,0;-5.5605,1.3264,0;-5.9028,.7832,0;-4.9274,-1.0547,0;-4.2857,-1.0758,0;5.102,4.0504,0;-3.4852,1.2519,0;-6.0981,-1.0643,0;-6.5668,-.181,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;
Duplicates	CHEMBL5193101_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193101_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193101_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193101_p0.sdf