CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195062_p0 (2537726)

Formula C₂₉H₃₁N₅O₂

MW 481.6

InChIKey UVTDQJDUEXMZIB-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 72

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 4.29

logP 5.1692

PSA 90.12

MR 146.594

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.41811

PM7_Total_Energy_ev -5500.88597

PM7_Electronic_Energy_ev -49182.99859

PM7_Dipole_Debye 6.66352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 517.86

PM7_COSMO_Volue_cubic_ang 587.23

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 3.0877429295624332

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

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NC5CCN(CC5)Cc6ccc(cc6)C

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC1CCN(CC1)Cc1ccc(cc1)C

InChI 1/C29H31N5O2/c1-18-2-4-19(5-3-18)17-34-14-11-22(12-15-34)31-29(36)21-8-9-23-24-10-13-30-27(26(24)32-25(23)16-21)33-28(35)20-6-7-20/h2-5,8-10,13,16,20,22,32H,6-7,11-12,14-15,17H2,1H3,(H,31,36)(H,30,33,35)/f/h31,33H

InChI_3D 1S/C29H31N5O2/c1-18-2-4-19(5-3-18)17-34-14-11-22(12-15-34)31-29(36)21-8-9-23-24-10-13-30-27(26(24)32-25(23)16-21)33-28(35)20-6-7-20/h2-5,8-10,13,16,20,22,32H,6-7,11-12,14-15,17H2,1H3,(H,31,36)(H,30,33,35)

AuxInfo 1/1/N:28,3,4,5,6,20,21,2,1,7,22,23,9,24,25,8,29,13,14,26,12,27,10,11,15,16,17,19,18,30,34,31,33,32,36,35/E:(2,3)(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1;s7s10;s2d8;s3d4;s5d6;s8d10;d11;s16;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s14;s9d17;s15s16;s24s25s29;s17s19;s18s27;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s31;s33;s34;/rC:.9816,-.2059,0;;-5.3024,7.2104,0;-6.6683,6.1407,0;-4.6826,6.419,0;-6.0486,5.3493,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-6.2921,7.0673,0;-5.0525,5.4845,0;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;-3.5696,2.1839,0;-2.2036,3.2536,0;-4.1894,2.9753,0;-2.8234,4.045,0;5.5434,3.8156,0;-2.5799,2.3271,0;-6.9087,7.8546,0;-4.436,4.6972,0;4.6201,.9615,0;2.1552,2.0893,0;-3.8194,3.9099,0;4.2571,2.6558,0;-1.6017,2.1193,0;-1.9615,.4251,0;5.9047,2.1217,0;1.1369,-.6812,0;-.3337,-.3724,0;-5.1163,7.6745,0;-7.1635,6.0713,0;-4.1877,6.4907,0;-6.2367,4.886,0;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;-3.4136,1.7088,0;-4.0106,1.9482,0;-1.8691,3.6253,0;-1.7798,2.9883,0;-4.5228,2.6027,0;-4.6147,3.2381,0;-2.9766,4.521,0;-2.3817,4.2794,0;5.102,4.0504,0;-2.5963,1.8273,0;-7.3023,7.5463,0;-6.515,8.1628,0;-7.2169,8.2482,0;-4.0423,5.0054,0;-4.8296,4.3889,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.2672,2.491,0;

Duplicates CHEMBL5195062_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195062_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195062_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195062_p0.sdf

Formula	C₂₉H₃₁N₅O₂
MW	481.6
InChIKey	UVTDQJDUEXMZIB-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	72
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	4.29
logP	5.1692
PSA	90.12
MR	146.594
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.41811
PM7_Total_Energy_ev	-5500.88597
PM7_Electronic_Energy_ev	-49182.99859
PM7_Dipole_Debye	6.66352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	517.86
PM7_COSMO_Volue_cubic_ang	587.23
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	3.0877429295624332
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[1-(p-tolylmethyl)-4-piperidyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NC5CCN(CC5)Cc6ccc(cc6)C
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC1CCN(CC1)Cc1ccc(cc1)C
InChI	1/C29H31N5O2/c1-18-2-4-19(5-3-18)17-34-14-11-22(12-15-34)31-29(36)21-8-9-23-24-10-13-30-27(26(24)32-25(23)16-21)33-28(35)20-6-7-20/h2-5,8-10,13,16,20,22,32H,6-7,11-12,14-15,17H2,1H3,(H,31,36)(H,30,33,35)/f/h31,33H
InChI_3D	1S/C29H31N5O2/c1-18-2-4-19(5-3-18)17-34-14-11-22(12-15-34)31-29(36)21-8-9-23-24-10-13-30-27(26(24)32-25(23)16-21)33-28(35)20-6-7-20/h2-5,8-10,13,16,20,22,32H,6-7,11-12,14-15,17H2,1H3,(H,31,36)(H,30,33,35)
AuxInfo	1/1/N:28,3,4,5,6,20,21,2,1,7,22,23,9,24,25,8,29,13,14,26,12,27,10,11,15,16,17,19,18,30,34,31,33,32,36,35/E:(2,3)(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1;s7s10;s2d8;s3d4;s5d6;s8d10;d11;s16;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s14;s9d17;s15s16;s24s25s29;s17s19;s18s27;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s31;s33;s34;/rC:.9816,-.2059,0;;-5.3024,7.2104,0;-6.6683,6.1407,0;-4.6826,6.419,0;-6.0486,5.3493,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-6.2921,7.0673,0;-5.0525,5.4845,0;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;-3.5696,2.1839,0;-2.2036,3.2536,0;-4.1894,2.9753,0;-2.8234,4.045,0;5.5434,3.8156,0;-2.5799,2.3271,0;-6.9087,7.8546,0;-4.436,4.6972,0;4.6201,.9615,0;2.1552,2.0893,0;-3.8194,3.9099,0;4.2571,2.6558,0;-1.6017,2.1193,0;-1.9615,.4251,0;5.9047,2.1217,0;1.1369,-.6812,0;-.3337,-.3724,0;-5.1163,7.6745,0;-7.1635,6.0713,0;-4.1877,6.4907,0;-6.2367,4.886,0;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;-3.4136,1.7088,0;-4.0106,1.9482,0;-1.8691,3.6253,0;-1.7798,2.9883,0;-4.5228,2.6027,0;-4.6147,3.2381,0;-2.9766,4.521,0;-2.3817,4.2794,0;5.102,4.0504,0;-2.5963,1.8273,0;-7.3023,7.5463,0;-6.515,8.1628,0;-7.2169,8.2482,0;-4.0423,5.0054,0;-4.8296,4.3889,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.2672,2.491,0;
Duplicates	CHEMBL5195062_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195062_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195062_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195062_p0.sdf