CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187299 (2529195)

Formula C₁₆H₁₁N₃O₂

MW 277.28

InChIKey HYSMEOIFAVIAIF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.9038

PSA 75.97

MR 77.6583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.26157

PM7_Total_Energy_ev -3261.91029

PM7_Electronic_Energy_ev -21345.38995

PM7_Dipole_Debye 3.17128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 295.27

PM7_COSMO_Volue_cubic_ang 316.57

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -5.5175

PM7_Electronigativity_ev 5.5175

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 3.700353257566549

OPENEYE_Name 2-[6-(3-pyridyl)-2-pyridyl]pyridine-4-carboxylic acid

SMILES c1cc(nc(c1)c2cc(ccn2)C(=O)O)c3cccnc3

Canonical_SMILES OC(=O)c1ccnc(c1)c1cccc(n1)c1cccnc1

InChI 1/C16H11N3O2/c20-16(21)11-6-8-18-15(9-11)14-5-1-4-13(19-14)12-3-2-7-17-10-12/h1-10H,(H,20,21)/f/h20H

InChI_3D 1S/C16H11N3O2/c20-16(21)11-6-8-18-15(9-11)14-5-1-4-13(19-14)12-3-2-7-17-10-12/h1-10H,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,12,11,13,14,15,16,17,18,19,20,21/E:(20,21)/F:1,2,3,4,5,6,8,9,7,10,12,11,13,14,15,16,17,18,19,21,20/rA:32nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;d6;;s3d10;s6d7;s4s11;d5;s7s14;s12;d8s10;s9d15;d13s14;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;/rC:;-3.47,1.9925,0;-2.6003,1.4988,0;-.8675,.4975,0;.8675,.4975,0;3.47,3.0053,0;1.735,3.0053,0;-3.4744,2.9977,0;3.47,2.0001,0;-1.7394,3.0053,0;-1.735,2.0001,0;2.6025,3.5028,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,4.5028,0;-2.6091,3.5092,0;2.6025,1.4924,0;0,2.0104,0;3.4685,5.0028,0;1.7365,5.0028,0;0,-.5,0;-3.9015,1.74,0;-2.5981,.9988,0;-1.3001,.2469,0;1.3001,.2469,0;3.9026,3.256,0;1.3023,3.256,0;-3.9092,3.2445,0;3.9037,1.7514,0;-1.3068,3.256,0;1.7365,5.5028,0;

Duplicates CHEMBL5187299

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187299.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187299.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187299.sdf

Formula	C₁₆H₁₁N₃O₂
MW	277.28
InChIKey	HYSMEOIFAVIAIF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.9038
PSA	75.97
MR	77.6583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.26157
PM7_Total_Energy_ev	-3261.91029
PM7_Electronic_Energy_ev	-21345.38995
PM7_Dipole_Debye	3.17128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	295.27
PM7_COSMO_Volue_cubic_ang	316.57
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-5.5175
PM7_Electronigativity_ev	5.5175
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	3.700353257566549
OPENEYE_Name	2-[6-(3-pyridyl)-2-pyridyl]pyridine-4-carboxylic acid
SMILES	c1cc(nc(c1)c2cc(ccn2)C(=O)O)c3cccnc3
Canonical_SMILES	OC(=O)c1ccnc(c1)c1cccc(n1)c1cccnc1
InChI	1/C16H11N3O2/c20-16(21)11-6-8-18-15(9-11)14-5-1-4-13(19-14)12-3-2-7-17-10-12/h1-10H,(H,20,21)/f/h20H
InChI_3D	1S/C16H11N3O2/c20-16(21)11-6-8-18-15(9-11)14-5-1-4-13(19-14)12-3-2-7-17-10-12/h1-10H,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,12,11,13,14,15,16,17,18,19,20,21/E:(20,21)/F:1,2,3,4,5,6,8,9,7,10,12,11,13,14,15,16,17,18,19,21,20/rA:32nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;d6;;s3d10;s6d7;s4s11;d5;s7s14;s12;d8s10;s9d15;d13s14;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;/rC:;-3.47,1.9925,0;-2.6003,1.4988,0;-.8675,.4975,0;.8675,.4975,0;3.47,3.0053,0;1.735,3.0053,0;-3.4744,2.9977,0;3.47,2.0001,0;-1.7394,3.0053,0;-1.735,2.0001,0;2.6025,3.5028,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,4.5028,0;-2.6091,3.5092,0;2.6025,1.4924,0;0,2.0104,0;3.4685,5.0028,0;1.7365,5.0028,0;0,-.5,0;-3.9015,1.74,0;-2.5981,.9988,0;-1.3001,.2469,0;1.3001,.2469,0;3.9026,3.256,0;1.3023,3.256,0;-3.9092,3.2445,0;3.9037,1.7514,0;-1.3068,3.256,0;1.7365,5.5028,0;
Duplicates	CHEMBL5187299
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187299.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187299.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187299.sdf