CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196939 (2539788)

Formula C₁₈H₁₇N₅O

MW 319.37

InChIKey UKGQEXUWUBQQTP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.5851

PSA 93.79

MR 93.9521

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.71087

PM7_Total_Energy_ev -3664.91851

PM7_Electronic_Energy_ev -27140.68787

PM7_Dipole_Debye 3.63983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 344.66

PM7_COSMO_Volue_cubic_ang 379.68

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 7.041

PM7_Global_Hardness_ev 3.5205

PM7_Global_Softness_ev 0.284050560999858

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -0.880125

PM7_Electrophilicity_ev 3.4652265658287176

OPENEYE_Name ~{N}-[8-amino-6-(4-methyl-3-pyridyl)cinnolin-3-yl]cyclopropanecarboxamide

SMILES c1cncc(c1C)c2cc3cc(nnc3c(c2)N)NC(=O)C4CC4

Canonical_SMILES O=C(C1CC1)Nc1nnc2c(c1)cc(cc2N)c1cnccc1C

InChI 1/C18H17N5O/c1-10-4-5-20-9-14(10)12-6-13-8-16(21-18(24)11-2-3-11)22-23-17(13)15(19)7-12/h4-9,11H,2-3,19H2,1H3,(H,21,22,24)/f/h21H

InChI_3D 1S/C18H17N5O/c1-10-4-5-20-9-14(10)12-6-13-8-16(21-18(24)11-2-3-11)22-23-17(13)15(19)7-12/h4-9,11H,2-3,19H2,1H3,(H,21,22,24)

AuxInfo 1/1/N:18,15,16,1,5,2,4,3,6,10,17,8,7,9,12,13,11,14,22,19,23,21,20,24/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s3;s2d4;s6s8;s1d9;s7;s4d11;d3;;;s15;s14s15s16;s10;s5d6;s11;s13d20;s12;s13s14;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s18;s18;s22;s22;s23;/rC:-2.3775,-2.3822,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;-3.2495,-1.8821,0;-2.3863,-.3771,0;1.7371,0,0;;-1.5143,-.8772,0;-1.5143,-1.8772,0;1.7358,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;5.2069,.002,0;6.7175,.2688,0;7.0597,-.6708,0;6.0728,-.4981,0;-.6469,-2.3747,0;-3.2583,-.877,0;2.6012,1.5124,0;3.4735,1.0079,0;.8679,2.5135,0;4.3408,-.4979,0;5.207,1.002,0;-2.3753,-2.8822,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;-3.681,-2.1346,0;-2.3862,.1229,0;7.1505,.5188,0;6.3963,.652,0;7.0602,-1.1708,0;7.5521,-.5836,0;5.9021,-.9681,0;-.3981,-1.941,0;-.8956,-2.8084,0;-.2131,-2.6235,0;.4349,2.7635,0;1.3009,2.7635,0;4.3407,-.9979,0;

Duplicates CHEMBL5196939

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196939.sdf

Formula	C₁₈H₁₇N₅O
MW	319.37
InChIKey	UKGQEXUWUBQQTP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.5851
PSA	93.79
MR	93.9521
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.71087
PM7_Total_Energy_ev	-3664.91851
PM7_Electronic_Energy_ev	-27140.68787
PM7_Dipole_Debye	3.63983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	344.66
PM7_COSMO_Volue_cubic_ang	379.68
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	7.041
PM7_Global_Hardness_ev	3.5205
PM7_Global_Softness_ev	0.284050560999858
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-0.880125
PM7_Electrophilicity_ev	3.4652265658287176
OPENEYE_Name	~{N}-[8-amino-6-(4-methyl-3-pyridyl)cinnolin-3-yl]cyclopropanecarboxamide
SMILES	c1cncc(c1C)c2cc3cc(nnc3c(c2)N)NC(=O)C4CC4
Canonical_SMILES	O=C(C1CC1)Nc1nnc2c(c1)cc(cc2N)c1cnccc1C
InChI	1/C18H17N5O/c1-10-4-5-20-9-14(10)12-6-13-8-16(21-18(24)11-2-3-11)22-23-17(13)15(19)7-12/h4-9,11H,2-3,19H2,1H3,(H,21,22,24)/f/h21H
InChI_3D	1S/C18H17N5O/c1-10-4-5-20-9-14(10)12-6-13-8-16(21-18(24)11-2-3-11)22-23-17(13)15(19)7-12/h4-9,11H,2-3,19H2,1H3,(H,21,22,24)
AuxInfo	1/1/N:18,15,16,1,5,2,4,3,6,10,17,8,7,9,12,13,11,14,22,19,23,21,20,24/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s3;s2d4;s6s8;s1d9;s7;s4d11;d3;;;s15;s14s15s16;s10;s5d6;s11;s13d20;s12;s13s14;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s18;s18;s22;s22;s23;/rC:-2.3775,-2.3822,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;-3.2495,-1.8821,0;-2.3863,-.3771,0;1.7371,0,0;;-1.5143,-.8772,0;-1.5143,-1.8772,0;1.7358,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;5.2069,.002,0;6.7175,.2688,0;7.0597,-.6708,0;6.0728,-.4981,0;-.6469,-2.3747,0;-3.2583,-.877,0;2.6012,1.5124,0;3.4735,1.0079,0;.8679,2.5135,0;4.3408,-.4979,0;5.207,1.002,0;-2.3753,-2.8822,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;-3.681,-2.1346,0;-2.3862,.1229,0;7.1505,.5188,0;6.3963,.652,0;7.0602,-1.1708,0;7.5521,-.5836,0;5.9021,-.9681,0;-.3981,-1.941,0;-.8956,-2.8084,0;-.2131,-2.6235,0;.4349,2.7635,0;1.3009,2.7635,0;4.3407,-.9979,0;
Duplicates	CHEMBL5196939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196939.sdf