CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106571 (6942)

Formula C₁₇H₁₂N₄O

MW 288.31

InChIKey FPQNQPZTVIHFSW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 3.1024

PSA 70.67

MR 87.5154

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.98416

PM7_Total_Energy_ev -3288.36514

PM7_Electronic_Energy_ev -22540.21361

PM7_Dipole_Debye 4.57646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.44

PM7_COSMO_Area_square_ang 304.58

PM7_COSMO_Volue_cubic_ang 328.17

PM7_Electron_Affinity_ev 1.44

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 3.5919062916555586

OPENEYE_Name (3~{Z})-5-(3-pyridyl)-3-(1~{H}-pyrrol-2-ylmethylene)-1~{H}-pyrrolo[2,3-c]pyridin-2-one

SMILES c1cc(cnc1)c2cc3c(cn2)NC(=O)C3=Cc4ccc[nH]4

Canonical_SMILES O=C1Nc2c(/C/1=C/c1ccc[nH]1)cc(nc2)c1cccnc1

InChI 1/C17H12N4O/c22-17-14(7-12-4-2-6-19-12)13-8-15(20-10-16(13)21-17)11-3-1-5-18-9-11/h1-10,19H,(H,21,22)/f/h21H

InChI_3D 1S/C17H12N4O/c22-17-14(7-12-4-2-6-19-12)13-8-15(20-10-16(13)21-17)11-3-1-5-18-9-11/h1-10,19H,(H,21,22)/b14-7-

AuxInfo 1/1/N:1,2,3,4,6,9,17,5,7,8,10,14,11,15,13,12,16,18,20,19,21,22/F:m/rA:34nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;d1;s2;;s1;;;d2;s3d7;d5;d8s11;s5s10;d4;s11;s15;s14w15;d6s7;s8d13;s9s14;s12s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s21;/rC:-2.6025,.4899,0;6.1191,2.4371,0;-1.7328,-.0038,0;5.123,2.5404,0;.868,.5079,0;-2.6068,1.4951,0;-.8719,1.5027,0;.868,-1.5037,0;6.3258,1.4587,0;-.8675,.4975,0;1.736,0,0;1.736,-1.0071,0;;4.7146,1.6258,0;2.6938,.311,0;3.2858,-.5036,0;3.0029,1.262,0;-1.7416,2.0066,0;0,-1.0058,0;5.4618,.9544,0;2.6938,-1.3184,0;4.2858,-.5035,0;-3.034,.2374,0;6.4537,2.8087,0;-1.7306,-.5038,0;4.8729,2.9734,0;.868,1.0079,0;-3.0417,1.7419,0;-.4392,1.7533,0;.8677,-2.0037,0;6.7829,1.2562,0;2.6683,1.6336,0;5.411,.4569,0;2.8483,-1.7939,0;

Duplicates CHEMBL106571

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106571.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106571.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106571.sdf

Formula	C₁₇H₁₂N₄O
MW	288.31
InChIKey	FPQNQPZTVIHFSW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	3.1024
PSA	70.67
MR	87.5154
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.98416
PM7_Total_Energy_ev	-3288.36514
PM7_Electronic_Energy_ev	-22540.21361
PM7_Dipole_Debye	4.57646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.44
PM7_COSMO_Area_square_ang	304.58
PM7_COSMO_Volue_cubic_ang	328.17
PM7_Electron_Affinity_ev	1.44
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	3.5919062916555586
OPENEYE_Name	(3~{Z})-5-(3-pyridyl)-3-(1~{H}-pyrrol-2-ylmethylene)-1~{H}-pyrrolo[2,3-c]pyridin-2-one
SMILES	c1cc(cnc1)c2cc3c(cn2)NC(=O)C3=Cc4ccc[nH]4
Canonical_SMILES	O=C1Nc2c(/C/1=C/c1ccc[nH]1)cc(nc2)c1cccnc1
InChI	1/C17H12N4O/c22-17-14(7-12-4-2-6-19-12)13-8-15(20-10-16(13)21-17)11-3-1-5-18-9-11/h1-10,19H,(H,21,22)/f/h21H
InChI_3D	1S/C17H12N4O/c22-17-14(7-12-4-2-6-19-12)13-8-15(20-10-16(13)21-17)11-3-1-5-18-9-11/h1-10,19H,(H,21,22)/b14-7-
AuxInfo	1/1/N:1,2,3,4,6,9,17,5,7,8,10,14,11,15,13,12,16,18,20,19,21,22/F:m/rA:34nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;d1;s2;;s1;;;d2;s3d7;d5;d8s11;s5s10;d4;s11;s15;s14w15;d6s7;s8d13;s9s14;s12s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s21;/rC:-2.6025,.4899,0;6.1191,2.4371,0;-1.7328,-.0038,0;5.123,2.5404,0;.868,.5079,0;-2.6068,1.4951,0;-.8719,1.5027,0;.868,-1.5037,0;6.3258,1.4587,0;-.8675,.4975,0;1.736,0,0;1.736,-1.0071,0;;4.7146,1.6258,0;2.6938,.311,0;3.2858,-.5036,0;3.0029,1.262,0;-1.7416,2.0066,0;0,-1.0058,0;5.4618,.9544,0;2.6938,-1.3184,0;4.2858,-.5035,0;-3.034,.2374,0;6.4537,2.8087,0;-1.7306,-.5038,0;4.8729,2.9734,0;.868,1.0079,0;-3.0417,1.7419,0;-.4392,1.7533,0;.8677,-2.0037,0;6.7829,1.2562,0;2.6683,1.6336,0;5.411,.4569,0;2.8483,-1.7939,0;
Duplicates	CHEMBL106571
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106571.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106571.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106571.sdf