CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199200 (2542152)

Formula C₁₈H₁₆N₄O

MW 304.35

InChIKey KPEBGDVLSIQPRN-UYBDAZJANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.4217

PSA 67.77

MR 89.5477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.77397

PM7_Total_Energy_ev -3464.83863

PM7_Electronic_Energy_ev -24941.07805

PM7_Dipole_Debye 3.51276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -1.736

PM7_COSMO_Area_square_ang 332.69

PM7_COSMO_Volue_cubic_ang 364.65

PM7_Electron_Affinity_ev 1.736

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -5.491

PM7_Electronigativity_ev 5.491

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 4.014791078561918

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

SMILES c1cc2c(cc1c3cnccc3C)cc(nn2)NC(=O)C4CC4

Canonical_SMILES O=C(C1CC1)Nc1nnc2c(c1)cc(cc2)c1cnccc1C

InChI 1/C18H16N4O/c1-11-6-7-19-10-15(11)13-4-5-16-14(8-13)9-17(22-21-16)20-18(23)12-2-3-12/h4-10,12H,2-3H2,1H3,(H,20,22,23)/f/h20H

InChI_3D 1S/C18H16N4O/c1-11-6-7-19-10-15(11)13-4-5-16-14(8-13)9-17(22-21-16)20-18(23)12-2-3-12/h4-10,12H,2-3H2,1H3,(H,20,22,23)

AuxInfo 1/1/N:18,15,16,1,2,3,6,4,5,7,11,17,9,8,10,12,13,14,19,22,20,21,23/E:(2,3)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4d5;s1d4;s7s9;s3d10;s2s8;s5;;;s15;s14s15s16;s11;s6d7;d12;d13s20;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s18;s18;s22;/rC:0,1.0057,0;.8679,1.5135,0;-2.3775,-2.3822,0;.8679,-.4978,0;2.6038,-.4989,0;-3.2494,-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;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;4.3408,-.4979,0;5.207,1.002,0;-.4337,1.2544,0;.8679,2.0135,0;-2.3753,-2.8822,0;.8677,-.9978,0;2.6037,-.9989,0;-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;-.8956,-2.8084,0;-.3981,-1.941,0;-.2131,-2.6235,0;4.3407,-.9979,0;

Duplicates CHEMBL5199200

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199200.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199200.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199200.sdf

Formula	C₁₈H₁₆N₄O
MW	304.35
InChIKey	KPEBGDVLSIQPRN-UYBDAZJANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.4217
PSA	67.77
MR	89.5477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.77397
PM7_Total_Energy_ev	-3464.83863
PM7_Electronic_Energy_ev	-24941.07805
PM7_Dipole_Debye	3.51276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-1.736
PM7_COSMO_Area_square_ang	332.69
PM7_COSMO_Volue_cubic_ang	364.65
PM7_Electron_Affinity_ev	1.736
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-5.491
PM7_Electronigativity_ev	5.491
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	4.014791078561918
OPENEYE_Name	~{N}-[6-(4-methyl-3-pyridyl)cinnolin-3-yl]cyclopropanecarboxamide
SMILES	c1cc2c(cc1c3cnccc3C)cc(nn2)NC(=O)C4CC4
Canonical_SMILES	O=C(C1CC1)Nc1nnc2c(c1)cc(cc2)c1cnccc1C
InChI	1/C18H16N4O/c1-11-6-7-19-10-15(11)13-4-5-16-14(8-13)9-17(22-21-16)20-18(23)12-2-3-12/h4-10,12H,2-3H2,1H3,(H,20,22,23)/f/h20H
InChI_3D	1S/C18H16N4O/c1-11-6-7-19-10-15(11)13-4-5-16-14(8-13)9-17(22-21-16)20-18(23)12-2-3-12/h4-10,12H,2-3H2,1H3,(H,20,22,23)
AuxInfo	1/1/N:18,15,16,1,2,3,6,4,5,7,11,17,9,8,10,12,13,14,19,22,20,21,23/E:(2,3)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4d5;s1d4;s7s9;s3d10;s2s8;s5;;;s15;s14s15s16;s11;s6d7;d12;d13s20;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s18;s18;s22;/rC:0,1.0057,0;.8679,1.5135,0;-2.3775,-2.3822,0;.8679,-.4978,0;2.6038,-.4989,0;-3.2494,-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;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;4.3408,-.4979,0;5.207,1.002,0;-.4337,1.2544,0;.8679,2.0135,0;-2.3753,-2.8822,0;.8677,-.9978,0;2.6037,-.9989,0;-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;-.8956,-2.8084,0;-.3981,-1.941,0;-.2131,-2.6235,0;4.3407,-.9979,0;
Duplicates	CHEMBL5199200
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199200.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199200.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199200.sdf