CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197717 (2540615)

Formula C₁₉H₁₅N₅

MW 313.36

InChIKey FPKSAJTWJYHTQB-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.9732

PSA 59.39

MR 96.3497

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.33086

PM7_Total_Energy_ev -3465.61138

PM7_Electronic_Energy_ev -26152.90487

PM7_Dipole_Debye 7.72977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 326.82

PM7_COSMO_Volue_cubic_ang 360.29

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.9743234624145787

OPENEYE_Name 1,2-dimethyl-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinoline

SMILES c1cc2c(cc1c3cc4cc[nH]c4nc3)c5c(cn2)nc(n5C)C

Canonical_SMILES Cn1c(C)nc2c1c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2

InChI 1/C19H15N5/c1-11-23-17-10-21-16-4-3-12(8-15(16)18(17)24(11)2)14-7-13-5-6-20-19(13)22-9-14/h3-10H,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H15N5/c1-11-23-17-10-21-16-4-3-12(8-15(16)18(17)24(11)2)14-7-13-5-6-20-19(13)22-9-14/h3-10H,1-2H3,(H,20,22)

AuxInfo 1/1/N:18,19,1,2,3,8,4,5,6,7,17,11,9,12,10,13,14,15,16,23,20,21,22,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s3d4;s5;s1d5;s4d6s11;s2s10;d7;d10s14;s9;;s17;;s7d13;s6d16;s14d17;s8s16;s15s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s23;/rC:;.8679,-.4978,0;-3.5613,1.1921,0;-1.7355,.9952,0;.8679,1.5134,0;-.8674,2.5089,0;3.4748,.0022,0;-4.1533,2.0068,0;-2.6035,1.5031,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6035,2.5102,0;3.817,2.5999,0;4.3198,3.4643,0;1.6472,3.8018,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-.4327,-.2506,0;.8677,-.9978,0;-3.7158,.7166,0;-1.7355,.4952,0;.8679,2.0134,0;-.4348,2.7595,0;3.9079,-.2477,0;-4.6533,2.0067,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;1.2745,3.4684,0;2.0198,4.1352,0;1.3138,4.1745,0;-3.7157,3.2971,0;

Duplicates CHEMBL5197717

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197717.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197717.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197717.sdf

Formula	C₁₉H₁₅N₅
MW	313.36
InChIKey	FPKSAJTWJYHTQB-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.9732
PSA	59.39
MR	96.3497
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.33086
PM7_Total_Energy_ev	-3465.61138
PM7_Electronic_Energy_ev	-26152.90487
PM7_Dipole_Debye	7.72977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	326.82
PM7_COSMO_Volue_cubic_ang	360.29
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.9743234624145787
OPENEYE_Name	1,2-dimethyl-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinoline
SMILES	c1cc2c(cc1c3cc4cc[nH]c4nc3)c5c(cn2)nc(n5C)C
Canonical_SMILES	Cn1c(C)nc2c1c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2
InChI	1/C19H15N5/c1-11-23-17-10-21-16-4-3-12(8-15(16)18(17)24(11)2)14-7-13-5-6-20-19(13)22-9-14/h3-10H,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H15N5/c1-11-23-17-10-21-16-4-3-12(8-15(16)18(17)24(11)2)14-7-13-5-6-20-19(13)22-9-14/h3-10H,1-2H3,(H,20,22)
AuxInfo	1/1/N:18,19,1,2,3,8,4,5,6,7,17,11,9,12,10,13,14,15,16,23,20,21,22,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s3d4;s5;s1d5;s4d6s11;s2s10;d7;d10s14;s9;;s17;;s7d13;s6d16;s14d17;s8s16;s15s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s23;/rC:;.8679,-.4978,0;-3.5613,1.1921,0;-1.7355,.9952,0;.8679,1.5134,0;-.8674,2.5089,0;3.4748,.0022,0;-4.1533,2.0068,0;-2.6035,1.5031,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6035,2.5102,0;3.817,2.5999,0;4.3198,3.4643,0;1.6472,3.8018,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-.4327,-.2506,0;.8677,-.9978,0;-3.7158,.7166,0;-1.7355,.4952,0;.8679,2.0134,0;-.4348,2.7595,0;3.9079,-.2477,0;-4.6533,2.0067,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;1.2745,3.4684,0;2.0198,4.1352,0;1.3138,4.1745,0;-3.7157,3.2971,0;
Duplicates	CHEMBL5197717
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197717.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197717.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197717.sdf