CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193996 (2536556)

Formula C₇H₁₀N₂O₂

MW 154.17

InChIKey UYQIJWNHWBWSBU-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP 0.9913

PSA 55.12

MR 40.0623

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.12114

PM7_Total_Energy_ev -1957.54073

PM7_Electronic_Energy_ev -9956.93795

PM7_Dipole_Debye 4.21724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.996

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 185.21

PM7_COSMO_Volue_cubic_ang 188.43

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 9.996

PM7_Energy_Gap_ev 9.538

PM7_Global_Hardness_ev 4.769

PM7_Global_Softness_ev 0.20968756552736423

PM7_Chemical_Potential_ev -5.227

PM7_Electronigativity_ev 5.227

PM7_Back_Donation_Energy_ev -1.19225

PM7_Electrophilicity_ev 2.864492451247641

OPENEYE_Name 1-propylimidazole-2-carboxylic acid

SMILES c1cn(c(n1)C(=O)O)CCC

Canonical_SMILES CCCn1ccnc1C(=O)O

InChI 1/C7H10N2O2/c1-2-4-9-5-3-8-6(9)7(10)11/h3,5H,2,4H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H10N2O2/c1-2-4-9-5-3-8-6(9)7(10)11/h3,5H,2,4H2,1H3,(H,10,11)

AuxInfo 1/1/N:5,6,1,7,2,3,4,8,9,10,11/E:(10,11)/F:5,6,1,7,2,3,4,8,9,11,10/rA:21nCCCCCCCNNOOHHHHHHHHHH/rB:d1;;s3;;s5;s6;s1d3;s2s3s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4961,4.5426,0;.4976,3.5426,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0039,4.5418,0;.9961,4.5434,0;.4953,5.0426,0;.9976,3.5434,0;-.0024,3.5418,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;

Duplicates CHEMBL5193996

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193996.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193996.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193996.sdf

Formula	C₇H₁₀N₂O₂
MW	154.17
InChIKey	UYQIJWNHWBWSBU-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	0.9913
PSA	55.12
MR	40.0623
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.12114
PM7_Total_Energy_ev	-1957.54073
PM7_Electronic_Energy_ev	-9956.93795
PM7_Dipole_Debye	4.21724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.996
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	185.21
PM7_COSMO_Volue_cubic_ang	188.43
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	9.996
PM7_Energy_Gap_ev	9.538
PM7_Global_Hardness_ev	4.769
PM7_Global_Softness_ev	0.20968756552736423
PM7_Chemical_Potential_ev	-5.227
PM7_Electronigativity_ev	5.227
PM7_Back_Donation_Energy_ev	-1.19225
PM7_Electrophilicity_ev	2.864492451247641
OPENEYE_Name	1-propylimidazole-2-carboxylic acid
SMILES	c1cn(c(n1)C(=O)O)CCC
Canonical_SMILES	CCCn1ccnc1C(=O)O
InChI	1/C7H10N2O2/c1-2-4-9-5-3-8-6(9)7(10)11/h3,5H,2,4H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H10N2O2/c1-2-4-9-5-3-8-6(9)7(10)11/h3,5H,2,4H2,1H3,(H,10,11)
AuxInfo	1/1/N:5,6,1,7,2,3,4,8,9,10,11/E:(10,11)/F:5,6,1,7,2,3,4,8,9,11,10/rA:21nCCCCCCCNNOOHHHHHHHHHH/rB:d1;;s3;;s5;s6;s1d3;s2s3s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4961,4.5426,0;.4976,3.5426,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0039,4.5418,0;.9961,4.5434,0;.4953,5.0426,0;.9976,3.5434,0;-.0024,3.5418,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;
Duplicates	CHEMBL5193996
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193996.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193996.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193996.sdf