CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189400 (2531471)

Formula C₂₆H₂₇N₃O

MW 397.52

InChIKey YCBDDZSFBZRZSC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 5.9547

PSA 57.78

MR 122.777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.33206

PM7_Total_Energy_ev -4412.20824

PM7_Electronic_Energy_ev -39638.12825

PM7_Dipole_Debye 5.38514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 417.91

PM7_COSMO_Volue_cubic_ang 499.79

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 2.7717757390417943

OPENEYE_Name ~{N}-cyclohexyl-1-(2-phenylethyl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide

SMILES c1ccc(cc1)CCc2c3c(cc(n2)C(=O)NC4CCCCC4)c5ccccc5[nH]3

Canonical_SMILES O=C(c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2)NC1CCCCC1

InChI 1/C26H27N3O/c30-26(27-19-11-5-2-6-12-19)24-17-21-20-13-7-8-14-22(20)29-25(21)23(28-24)16-15-18-9-3-1-4-10-18/h1,3-4,7-10,13-14,17,19,29H,2,5-6,11-12,15-16H2,(H,27,30)/f/h27H

InChI_3D 1S/C26H27N3O/c30-26(27-19-11-5-2-6-12-19)24-17-21-20-13-7-8-14-22(20)29-25(21)23(28-24)16-15-18-9-3-1-4-10-18/h1,3-4,7-10,13-14,17,19,29H,2,5-6,11-12,15-16H2,(H,27,30)

AuxInfo 1/1/N:1,19,3,4,20,21,2,5,7,8,22,23,6,9,25,26,10,13,24,11,12,14,17,16,15,18,29,27,28,30/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;s10;d15;s16;;s19;s19;s20;s21;s22s23;s13;s17s25;d16s17;s14s15;s18s24;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s28;s29;/rC:5.4937,6.4707,0;;6.1656,5.73,0;4.5151,6.265,0;-.3143,.9606,0;.9816,-.2059,0;5.8556,4.7738,0;4.2051,5.3088,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.8738,4.5583,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;9.1179,-2.1132,0;8.7447,-1.1854,0;8.5055,-2.9039,0;7.7491,-1.0469,0;7.5099,-2.7653,0;7.1266,-1.8361,0;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;5.9565,-.5349,0;4.6686,-1.6931,0;5.6479,6.9464,0;-.3337,-.3724,0;6.6544,5.835,0;4.1808,6.6368,0;-.8034,1.0645,0;1.1369,-.6812,0;6.1915,4.4034,0;3.7158,5.2059,0;.2068,2.1833,0;3.1701,-.6803,0;9.4533,-2.484,0;9.5418,-1.8481,0;9.2338,-1.0818,0;8.727,-.6858,0;8.3521,-3.3798,0;8.9478,-3.1372,0;7.9039,-.5715,0;7.3082,-.811,0;7.0214,-2.8719,0;7.529,-3.265,0;6.7035,-2.1025,0;5.0411,3.4529,0;4.0898,3.7612,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;6.1112,-.0595,0;

Duplicates CHEMBL5189400

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189400.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189400.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189400.sdf

Formula	C₂₆H₂₇N₃O
MW	397.52
InChIKey	YCBDDZSFBZRZSC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	5.9547
PSA	57.78
MR	122.777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.33206
PM7_Total_Energy_ev	-4412.20824
PM7_Electronic_Energy_ev	-39638.12825
PM7_Dipole_Debye	5.38514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	417.91
PM7_COSMO_Volue_cubic_ang	499.79
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	2.7717757390417943
OPENEYE_Name	~{N}-cyclohexyl-1-(2-phenylethyl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc(cc1)CCc2c3c(cc(n2)C(=O)NC4CCCCC4)c5ccccc5[nH]3
Canonical_SMILES	O=C(c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2)NC1CCCCC1
InChI	1/C26H27N3O/c30-26(27-19-11-5-2-6-12-19)24-17-21-20-13-7-8-14-22(20)29-25(21)23(28-24)16-15-18-9-3-1-4-10-18/h1,3-4,7-10,13-14,17,19,29H,2,5-6,11-12,15-16H2,(H,27,30)/f/h27H
InChI_3D	1S/C26H27N3O/c30-26(27-19-11-5-2-6-12-19)24-17-21-20-13-7-8-14-22(20)29-25(21)23(28-24)16-15-18-9-3-1-4-10-18/h1,3-4,7-10,13-14,17,19,29H,2,5-6,11-12,15-16H2,(H,27,30)
AuxInfo	1/1/N:1,19,3,4,20,21,2,5,7,8,22,23,6,9,25,26,10,13,24,11,12,14,17,16,15,18,29,27,28,30/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;s10;d15;s16;;s19;s19;s20;s21;s22s23;s13;s17s25;d16s17;s14s15;s18s24;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s28;s29;/rC:5.4937,6.4707,0;;6.1656,5.73,0;4.5151,6.265,0;-.3143,.9606,0;.9816,-.2059,0;5.8556,4.7738,0;4.2051,5.3088,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.8738,4.5583,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;9.1179,-2.1132,0;8.7447,-1.1854,0;8.5055,-2.9039,0;7.7491,-1.0469,0;7.5099,-2.7653,0;7.1266,-1.8361,0;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;5.9565,-.5349,0;4.6686,-1.6931,0;5.6479,6.9464,0;-.3337,-.3724,0;6.6544,5.835,0;4.1808,6.6368,0;-.8034,1.0645,0;1.1369,-.6812,0;6.1915,4.4034,0;3.7158,5.2059,0;.2068,2.1833,0;3.1701,-.6803,0;9.4533,-2.484,0;9.5418,-1.8481,0;9.2338,-1.0818,0;8.727,-.6858,0;8.3521,-3.3798,0;8.9478,-3.1372,0;7.9039,-.5715,0;7.3082,-.811,0;7.0214,-2.8719,0;7.529,-3.265,0;6.7035,-2.1025,0;5.0411,3.4529,0;4.0898,3.7612,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;6.1112,-.0595,0;
Duplicates	CHEMBL5189400
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189400.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189400.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189400.sdf