CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187384_p0 (2529291)

Formula C₉H₁₂N₂O₂

MW 180.21

InChIKey SPRYXRMJQASWIM-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

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 -1.57

logP 1.4658

PSA 55.12

MR 49.3613

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.57709

PM7_Total_Energy_ev -2229.70344

PM7_Electronic_Energy_ev -12518.93951

PM7_Dipole_Debye 3.77322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 214.86

PM7_COSMO_Volue_cubic_ang 225.72

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 9.178

PM7_Global_Hardness_ev 4.589

PM7_Global_Softness_ev 0.21791239921551536

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.14725

PM7_Electrophilicity_ev 2.682658967095228

OPENEYE_Name 1-but-3-enyl-4-methyl-imidazole-2-carboxylic acid

SMILES c1c(nc(n1CCC=C)C(=O)O)C

Canonical_SMILES Cc1cn(c(n1)C(=O)O)CCC=C

InChI 1/C9H12N2O2/c1-3-4-5-11-6-7(2)10-8(11)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H12N2O2/c1-3-4-5-11-6-7(2)10-8(11)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13)

AuxInfo 1/1/N:4,7,5,8,9,1,2,3,6,10,11,12,13/E:(12,13)/F:4,7,5,8,9,1,2,3,6,10,11,13,12/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;;d4;s3;s2;s5;s8;s2d3;s1s3s9;d6;s6;s1;s4;s4;s5;s7;s7;s7;s8;s8;s9;s9;s13;/rC:;.3065,-.9519,0;1.6196,0,0;1.6679,4.092,0;.8026,3.5907,0;2.5711,.3078,0;-.2824,-1.7601,0;.8041,2.5907,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;3.3133,-.3624,0;2.7803,1.2856,0;-.4756,.1543,0;1.6671,4.592,0;2.1013,3.8427,0;.3692,3.84,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;1.3041,2.5915,0;.3041,2.5899,0;1.3057,1.5915,0;.3057,1.5899,0;3.256,1.4395,0;

Duplicates CHEMBL5187384_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187384_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187384_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187384_p0.sdf

Formula	C₉H₁₂N₂O₂
MW	180.21
InChIKey	SPRYXRMJQASWIM-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
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	-1.57
logP	1.4658
PSA	55.12
MR	49.3613
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.57709
PM7_Total_Energy_ev	-2229.70344
PM7_Electronic_Energy_ev	-12518.93951
PM7_Dipole_Debye	3.77322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	214.86
PM7_COSMO_Volue_cubic_ang	225.72
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	9.178
PM7_Global_Hardness_ev	4.589
PM7_Global_Softness_ev	0.21791239921551536
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.14725
PM7_Electrophilicity_ev	2.682658967095228
OPENEYE_Name	1-but-3-enyl-4-methyl-imidazole-2-carboxylic acid
SMILES	c1c(nc(n1CCC=C)C(=O)O)C
Canonical_SMILES	Cc1cn(c(n1)C(=O)O)CCC=C
InChI	1/C9H12N2O2/c1-3-4-5-11-6-7(2)10-8(11)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H12N2O2/c1-3-4-5-11-6-7(2)10-8(11)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13)
AuxInfo	1/1/N:4,7,5,8,9,1,2,3,6,10,11,12,13/E:(12,13)/F:4,7,5,8,9,1,2,3,6,10,11,13,12/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;;d4;s3;s2;s5;s8;s2d3;s1s3s9;d6;s6;s1;s4;s4;s5;s7;s7;s7;s8;s8;s9;s9;s13;/rC:;.3065,-.9519,0;1.6196,0,0;1.6679,4.092,0;.8026,3.5907,0;2.5711,.3078,0;-.2824,-1.7601,0;.8041,2.5907,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;3.3133,-.3624,0;2.7803,1.2856,0;-.4756,.1543,0;1.6671,4.592,0;2.1013,3.8427,0;.3692,3.84,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;1.3041,2.5915,0;.3041,2.5899,0;1.3057,1.5915,0;.3057,1.5899,0;3.256,1.4395,0;
Duplicates	CHEMBL5187384_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187384_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187384_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187384_p0.sdf