CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191004 (2533273)

Formula C₁₄H₁₀N₄O

MW 250.26

InChIKey KHNAPETXEDWLRN-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

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 1.11

logP 2.3501

PSA 67.77

MR 71.5472

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.08142

PM7_Total_Energy_ev -2893.33894

PM7_Electronic_Energy_ev -18563.4743

PM7_Dipole_Debye 4.32228

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 268.2

PM7_COSMO_Volue_cubic_ang 283.89

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 7.216

PM7_Global_Hardness_ev 3.608

PM7_Global_Softness_ev 0.2771618625277162

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.902

PM7_Electrophilicity_ev 3.407938054323725

OPENEYE_Name ~{N}-(8-quinolyl)pyrimidine-2-carboxamide

SMILES c1cc2cccnc2c(c1)NC(=O)c3ncccn3

Canonical_SMILES O=C(c1ncccn1)Nc1cccc2c1nccc2

InChI 1/C14H10N4O/c19-14(13-16-8-3-9-17-13)18-11-6-1-4-10-5-2-7-15-12(10)11/h1-9H,(H,18,19)/f/h18H

InChI_3D 1S/C14H10N4O/c19-14(13-16-8-3-9-17-13)18-11-6-1-4-10-5-2-7-15-12(10)11/h1-9H,(H,18,19)

AuxInfo 1/1/N:1,2,6,3,4,5,7,8,9,10,12,11,13,14,15,16,17,18,19/E:(8,9)(16,17)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNNNOHHHHHHHHHH/rB:;d1;d2;s1;;s2;d6;s6;s3s4;d10;d5s11;;s13;d7s11;s8d13;d9s13;s12s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;-.0042,6.0234,0;3.4848,1.0014,0;.8677,5.5234,0;-.8673,5.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.0047,4.0185,0;.0047,3.0185,0;2.6125,1.5125,0;.8764,4.5185,0;-.8672,4.5185,0;.8707,2.5185,0;-.8614,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;-.0063,6.5234,0;3.9191,1.2491,0;1.2993,5.7759,0;-1.3011,5.7673,0;1.3037,2.7685,0;

Duplicates CHEMBL5191004

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191004.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191004.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191004.sdf

Formula	C₁₄H₁₀N₄O
MW	250.26
InChIKey	KHNAPETXEDWLRN-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
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	1.11
logP	2.3501
PSA	67.77
MR	71.5472
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.08142
PM7_Total_Energy_ev	-2893.33894
PM7_Electronic_Energy_ev	-18563.4743
PM7_Dipole_Debye	4.32228
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	268.2
PM7_COSMO_Volue_cubic_ang	283.89
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	7.216
PM7_Global_Hardness_ev	3.608
PM7_Global_Softness_ev	0.2771618625277162
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.902
PM7_Electrophilicity_ev	3.407938054323725
OPENEYE_Name	~{N}-(8-quinolyl)pyrimidine-2-carboxamide
SMILES	c1cc2cccnc2c(c1)NC(=O)c3ncccn3
Canonical_SMILES	O=C(c1ncccn1)Nc1cccc2c1nccc2
InChI	1/C14H10N4O/c19-14(13-16-8-3-9-17-13)18-11-6-1-4-10-5-2-7-15-12(10)11/h1-9H,(H,18,19)/f/h18H
InChI_3D	1S/C14H10N4O/c19-14(13-16-8-3-9-17-13)18-11-6-1-4-10-5-2-7-15-12(10)11/h1-9H,(H,18,19)
AuxInfo	1/1/N:1,2,6,3,4,5,7,8,9,10,12,11,13,14,15,16,17,18,19/E:(8,9)(16,17)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNNNOHHHHHHHHHH/rB:;d1;d2;s1;;s2;d6;s6;s3s4;d10;d5s11;;s13;d7s11;s8d13;d9s13;s12s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;-.0042,6.0234,0;3.4848,1.0014,0;.8677,5.5234,0;-.8673,5.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.0047,4.0185,0;.0047,3.0185,0;2.6125,1.5125,0;.8764,4.5185,0;-.8672,4.5185,0;.8707,2.5185,0;-.8614,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;-.0063,6.5234,0;3.9191,1.2491,0;1.2993,5.7759,0;-1.3011,5.7673,0;1.3037,2.7685,0;
Duplicates	CHEMBL5191004
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191004.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191004.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191004.sdf