CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187481 (2529400)

Formula C₂₈H₂₅N₃O

MW 419.53

InChIKey JQOGXZMMKDZGQY-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

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 5.75

logP 6.4434

PSA 57.78

MR 132.006

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.83736

PM7_Total_Energy_ev -4630.04903

PM7_Electronic_Energy_ev -43297.12854

PM7_Dipole_Debye 6.65642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 412.68

PM7_COSMO_Volue_cubic_ang 521.27

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 2.879893220452416

OPENEYE_Name ~{N}-(2,6-dimethylphenyl)-1-(2-phenylethyl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide

SMILES c1ccc(cc1)CCc2c3c(cc(n2)C(=O)Nc4c(cccc4C)C)c5ccccc5[nH]3

Canonical_SMILES O=C(c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2)Nc1c(C)cccc1C

InChI 1/C28H25N3O/c1-18-9-8-10-19(2)26(18)31-28(32)25-17-22-21-13-6-7-14-23(21)30-27(22)24(29-25)16-15-20-11-4-3-5-12-20/h3-14,17,30H,15-16H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H25N3O/c1-18-9-8-10-19(2)26(18)31-28(32)25-17-22-21-13-6-7-14-23(21)30-27(22)24(29-25)16-15-20-11-4-3-5-12-20/h3-14,17,30H,15-16H2,1-2H3,(H,31,32)

AuxInfo 1/1/N:25,26,1,3,4,2,5,6,10,11,8,9,7,12,27,28,13,17,18,16,14,15,19,23,22,21,20,24,29,30,31,32/E:(1,2)(4,5)(9,10)(11,12)(18,19)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s6;s5;;d7;d13s14;d8s9;s10;d11;d12s14;s15;d17s18;s13;d20;s22;s17;s18;s16;s23s27;d22s23;s19s20;s21s24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;/rC:5.4937,6.4707,0;;6.1656,5.73,0;4.5151,6.265,0;-.3143,.9606,0;7.1831,-4.4892,0;.9816,-.2059,0;5.8556,4.7738,0;4.2051,5.3088,0;7.4954,-3.5392,0;6.2054,-4.6993,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.8738,4.5583,0;6.8233,-2.7918,0;5.5332,-3.9519,0;1.3429,1.4971,0;2.9705,1.497,0;5.8388,-2.9943,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;7.1357,-1.8418,0;4.5556,-4.1621,0;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.9565,-.5349,0;5.6479,6.9464,0;-.3337,-.3724,0;6.6544,5.835,0;4.1808,6.6368,0;-.8034,1.0645,0;7.5174,-4.8609,0;1.1369,-.6812,0;6.1915,4.4034,0;3.7158,5.2059,0;7.9847,-3.4362,0;6.0513,-5.175,0;.2068,2.1833,0;3.1701,-.6803,0;7.6107,-1.998,0;6.6607,-1.6856,0;7.2919,-1.3668,0;4.4505,-3.6733,0;4.6607,-4.6509,0;4.0667,-4.2672,0;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;4.1794,-1.7968,0;

Duplicates CHEMBL5187481

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187481.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187481.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187481.sdf

Formula	C₂₈H₂₅N₃O
MW	419.53
InChIKey	JQOGXZMMKDZGQY-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
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	5.75
logP	6.4434
PSA	57.78
MR	132.006
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.83736
PM7_Total_Energy_ev	-4630.04903
PM7_Electronic_Energy_ev	-43297.12854
PM7_Dipole_Debye	6.65642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	412.68
PM7_COSMO_Volue_cubic_ang	521.27
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	2.879893220452416
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-1-(2-phenylethyl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc(cc1)CCc2c3c(cc(n2)C(=O)Nc4c(cccc4C)C)c5ccccc5[nH]3
Canonical_SMILES	O=C(c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2)Nc1c(C)cccc1C
InChI	1/C28H25N3O/c1-18-9-8-10-19(2)26(18)31-28(32)25-17-22-21-13-6-7-14-23(21)30-27(22)24(29-25)16-15-20-11-4-3-5-12-20/h3-14,17,30H,15-16H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H25N3O/c1-18-9-8-10-19(2)26(18)31-28(32)25-17-22-21-13-6-7-14-23(21)30-27(22)24(29-25)16-15-20-11-4-3-5-12-20/h3-14,17,30H,15-16H2,1-2H3,(H,31,32)
AuxInfo	1/1/N:25,26,1,3,4,2,5,6,10,11,8,9,7,12,27,28,13,17,18,16,14,15,19,23,22,21,20,24,29,30,31,32/E:(1,2)(4,5)(9,10)(11,12)(18,19)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s6;s5;;d7;d13s14;d8s9;s10;d11;d12s14;s15;d17s18;s13;d20;s22;s17;s18;s16;s23s27;d22s23;s19s20;s21s24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;/rC:5.4937,6.4707,0;;6.1656,5.73,0;4.5151,6.265,0;-.3143,.9606,0;7.1831,-4.4892,0;.9816,-.2059,0;5.8556,4.7738,0;4.2051,5.3088,0;7.4954,-3.5392,0;6.2054,-4.6993,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.8738,4.5583,0;6.8233,-2.7918,0;5.5332,-3.9519,0;1.3429,1.4971,0;2.9705,1.497,0;5.8388,-2.9943,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;7.1357,-1.8418,0;4.5556,-4.1621,0;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.9565,-.5349,0;5.6479,6.9464,0;-.3337,-.3724,0;6.6544,5.835,0;4.1808,6.6368,0;-.8034,1.0645,0;7.5174,-4.8609,0;1.1369,-.6812,0;6.1915,4.4034,0;3.7158,5.2059,0;7.9847,-3.4362,0;6.0513,-5.175,0;.2068,2.1833,0;3.1701,-.6803,0;7.6107,-1.998,0;6.6607,-1.6856,0;7.2919,-1.3668,0;4.4505,-3.6733,0;4.6607,-4.6509,0;4.0667,-4.2672,0;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;4.1794,-1.7968,0;
Duplicates	CHEMBL5187481
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187481.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187481.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187481.sdf