CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187486 (2529407)

Formula C₁₄H₁₃N₃O

MW 239.28

InChIKey OHKBGCVXCMCYHZ-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

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 0

XLogP3 0

XLogP 2.23

logP 2.775

PSA 57.78

MR 71.5619

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.7027

PM7_Total_Energy_ev -2748.78295

PM7_Electronic_Energy_ev -18017.43869

PM7_Dipole_Debye 4.24588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 265.79

PM7_COSMO_Volue_cubic_ang 281

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 2.8798177447017026

OPENEYE_Name ~{N},2-dimethyl-9~{H}-pyrido[2,3-b]indole-3-carboxamide

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

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

InChI 1/C14H13N3O/c1-8-10(14(18)15-2)7-11-9-5-3-4-6-12(9)17-13(11)16-8/h3-7H,1-2H3,(H,15,18)(H,16,17)/f/h15,17H

InChI_3D 1S/C14H13N3O/c1-8-10(14(18)15-2)7-11-9-5-3-4-6-12(9)17-13(11)16-8/h3-7H,1-2H3,(H,15,18)(H,16,17)

AuxInfo 1/1/N:13,14,1,2,3,4,5,10,6,8,7,9,11,12,17,15,16,18/F:m/rA:31nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;s5;d4s6;d8;s7;s8;s10;;s10d11;s9s11;s12s14;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s16;s17;/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;-5.0067,-2.625,0;-6.2872,-1.4587,0;.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;-4.5182,-2.7318,0;

Duplicates CHEMBL5187486

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187486.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187486.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187486.sdf

Formula	C₁₄H₁₃N₃O
MW	239.28
InChIKey	OHKBGCVXCMCYHZ-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
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	0
XLogP3	0
XLogP	2.23
logP	2.775
PSA	57.78
MR	71.5619
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.7027
PM7_Total_Energy_ev	-2748.78295
PM7_Electronic_Energy_ev	-18017.43869
PM7_Dipole_Debye	4.24588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	265.79
PM7_COSMO_Volue_cubic_ang	281
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	2.8798177447017026
OPENEYE_Name	~{N},2-dimethyl-9~{H}-pyrido[2,3-b]indole-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(c(nc3[nH]2)C)C(=O)NC
Canonical_SMILES	CNC(=O)c1cc2c(nc1C)[nH]c1c2cccc1
InChI	1/C14H13N3O/c1-8-10(14(18)15-2)7-11-9-5-3-4-6-12(9)17-13(11)16-8/h3-7H,1-2H3,(H,15,18)(H,16,17)/f/h15,17H
InChI_3D	1S/C14H13N3O/c1-8-10(14(18)15-2)7-11-9-5-3-4-6-12(9)17-13(11)16-8/h3-7H,1-2H3,(H,15,18)(H,16,17)
AuxInfo	1/1/N:13,14,1,2,3,4,5,10,6,8,7,9,11,12,17,15,16,18/F:m/rA:31nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;s5;d4s6;d8;s7;s8;s10;;s10d11;s9s11;s12s14;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s16;s17;/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;-5.0067,-2.625,0;-6.2872,-1.4587,0;.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;-4.5182,-2.7318,0;
Duplicates	CHEMBL5187486
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187486.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187486.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187486.sdf