CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188458 (2530442)

Formula C₁₈H₁₂N₂O

MW 272.31

InChIKey SCEDCHYJNNPGRC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.1956

PSA 45.75

MR 84.4232

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.36508

PM7_Total_Energy_ev -3038.91662

PM7_Electronic_Energy_ev -21061.76243

PM7_Dipole_Debye 5.7568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 295.04

PM7_COSMO_Volue_cubic_ang 318.21

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 3.1106895703933746

OPENEYE_Name 1-phenyl-9~{H}-pyrido[3,4-b]indole-3-carbaldehyde

SMILES c1ccc(cc1)c2c3c(cc(n2)C=O)c4ccccc4[nH]3

Canonical_SMILES O=Cc1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2

InChI 1/C18H12N2O/c21-11-13-10-15-14-8-4-5-9-16(14)20-18(15)17(19-13)12-6-2-1-3-7-12/h1-11,20H

InChI_3D 1S/C18H12N2O/c21-11-13-10-15-14-8-4-5-9-16(14)20-18(15)17(19-13)12-6-2-1-3-7-12/h1-11,20H

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,10,18,13,17,11,12,14,16,15,19,20,21/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;s13d15;s10;s17;s16d17;s14s15;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;/rC:4.877,4.5682,0;;5.5488,3.8274,0;3.8984,4.3624,0;-.3143,.9606,0;.9816,-.2059,0;5.2388,2.8712,0;3.5884,3.4062,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.3095,.0013,0;4.9782,-.7423,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.0312,5.0438,0;-.3337,-.3724,0;6.0377,3.9324,0;3.5641,4.7343,0;-.8034,1.0645,0;1.1369,-.6812,0;5.5748,2.5009,0;3.0991,3.3034,0;.2068,2.1833,0;3.1701,-.6803,0;5.4673,-.6386,0;2.1548,2.5893,0;

Duplicates CHEMBL5188458

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188458.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188458.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188458.sdf

Formula	C₁₈H₁₂N₂O
MW	272.31
InChIKey	SCEDCHYJNNPGRC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.1956
PSA	45.75
MR	84.4232
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.36508
PM7_Total_Energy_ev	-3038.91662
PM7_Electronic_Energy_ev	-21061.76243
PM7_Dipole_Debye	5.7568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	295.04
PM7_COSMO_Volue_cubic_ang	318.21
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	3.1106895703933746
OPENEYE_Name	1-phenyl-9~{H}-pyrido[3,4-b]indole-3-carbaldehyde
SMILES	c1ccc(cc1)c2c3c(cc(n2)C=O)c4ccccc4[nH]3
Canonical_SMILES	O=Cc1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
InChI	1/C18H12N2O/c21-11-13-10-15-14-8-4-5-9-16(14)20-18(15)17(19-13)12-6-2-1-3-7-12/h1-11,20H
InChI_3D	1S/C18H12N2O/c21-11-13-10-15-14-8-4-5-9-16(14)20-18(15)17(19-13)12-6-2-1-3-7-12/h1-11,20H
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,10,18,13,17,11,12,14,16,15,19,20,21/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;s13d15;s10;s17;s16d17;s14s15;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;/rC:4.877,4.5682,0;;5.5488,3.8274,0;3.8984,4.3624,0;-.3143,.9606,0;.9816,-.2059,0;5.2388,2.8712,0;3.5884,3.4062,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.3095,.0013,0;4.9782,-.7423,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.0312,5.0438,0;-.3337,-.3724,0;6.0377,3.9324,0;3.5641,4.7343,0;-.8034,1.0645,0;1.1369,-.6812,0;5.5748,2.5009,0;3.0991,3.3034,0;.2068,2.1833,0;3.1701,-.6803,0;5.4673,-.6386,0;2.1548,2.5893,0;
Duplicates	CHEMBL5188458
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188458.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188458.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188458.sdf