CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192160 (2534525)

Formula C₁₄H₁₂N₂O₂

MW 240.26

InChIKey KVNABHVEDZOFTP-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.8111

PSA 54.98

MR 69.8452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.0164

PM7_Total_Energy_ev -2844.16638

PM7_Electronic_Energy_ev -18162.67676

PM7_Dipole_Debye 2.57071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 262.23

PM7_COSMO_Volue_cubic_ang 276.52

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 2.8935484175289106

OPENEYE_Name methyl 2-methyl-9~{H}-pyrido[2,3-b]indole-3-carboxylate

SMILES c1ccc2c(c1)c3cc(c(nc3[nH]2)C)C(=O)OC

Canonical_SMILES COC(=O)c1cc2c(nc1C)[nH]c1c2cccc1

InChI 1/C14H12N2O2/c1-8-10(14(17)18-2)7-11-9-5-3-4-6-12(9)16-13(11)15-8/h3-7H,1-2H3,(H,15,16)/f/h16H

InChI_3D 1S/C14H12N2O2/c1-8-10(14(17)18-2)7-11-9-5-3-4-6-12(9)16-13(11)15-8/h3-7H,1-2H3,(H,15,16)

AuxInfo 1/1/N:13,14,1,2,3,4,5,10,6,8,7,9,11,12,15,16,17,18/F:m/rA:30nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;s5;d4s6;d8;s7;s8;s10;;s10d11;s9s11;d12;s12s14;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s16;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-4.6369,-.9329,0;-1.6599,.5538,0;-4.9434,.0258,0;-3.2868,.5554,0;-5.3103,-1.6722,0;-5.9203,.2397,0;-5.6801,-3.3643,0;-4.2648,.7681,0;-2.4768,1.1478,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-6.0272,-.2487,0;-5.8133,.7281,0;-6.4087,.3467,0;-5.3104,-3.701,0;-6.0497,-3.0276,0;-6.0167,-3.734,0;-2.4775,1.6478,0;

Duplicates CHEMBL5192160

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192160.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192160.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192160.sdf

Formula	C₁₄H₁₂N₂O₂
MW	240.26
InChIKey	KVNABHVEDZOFTP-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.8111
PSA	54.98
MR	69.8452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.0164
PM7_Total_Energy_ev	-2844.16638
PM7_Electronic_Energy_ev	-18162.67676
PM7_Dipole_Debye	2.57071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	262.23
PM7_COSMO_Volue_cubic_ang	276.52
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	2.8935484175289106
OPENEYE_Name	methyl 2-methyl-9~{H}-pyrido[2,3-b]indole-3-carboxylate
SMILES	c1ccc2c(c1)c3cc(c(nc3[nH]2)C)C(=O)OC
Canonical_SMILES	COC(=O)c1cc2c(nc1C)[nH]c1c2cccc1
InChI	1/C14H12N2O2/c1-8-10(14(17)18-2)7-11-9-5-3-4-6-12(9)16-13(11)15-8/h3-7H,1-2H3,(H,15,16)/f/h16H
InChI_3D	1S/C14H12N2O2/c1-8-10(14(17)18-2)7-11-9-5-3-4-6-12(9)16-13(11)15-8/h3-7H,1-2H3,(H,15,16)
AuxInfo	1/1/N:13,14,1,2,3,4,5,10,6,8,7,9,11,12,15,16,17,18/F:m/rA:30nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;s5;d4s6;d8;s7;s8;s10;;s10d11;s9s11;d12;s12s14;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s16;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-4.6369,-.9329,0;-1.6599,.5538,0;-4.9434,.0258,0;-3.2868,.5554,0;-5.3103,-1.6722,0;-5.9203,.2397,0;-5.6801,-3.3643,0;-4.2648,.7681,0;-2.4768,1.1478,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-6.0272,-.2487,0;-5.8133,.7281,0;-6.4087,.3467,0;-5.3104,-3.701,0;-6.0497,-3.0276,0;-6.0167,-3.734,0;-2.4775,1.6478,0;
Duplicates	CHEMBL5192160
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192160.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192160.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192160.sdf