CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183408 (98223)

Formula C₁₃H₁₄N₂O₃

MW 246.27

InChIKey CBCMTURGULPQFR-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.4003

PSA 75.21

MR 67.407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.49383

PM7_Total_Energy_ev -3043.35325

PM7_Electronic_Energy_ev -19882.0478

PM7_Dipole_Debye 4.31177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 264.61

PM7_COSMO_Volue_cubic_ang 295.01

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.6864648662975616

OPENEYE_Name 2-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-5-methoxy-benzoic acid

SMILES c1cc(cc(c1c2c(n[nH]c2C)C)C(=O)O)OC

Canonical_SMILES COc1ccc(c(c1)C(=O)O)c1c(C)n[nH]c1C

InChI 1/C13H14N2O3/c1-7-12(8(2)15-14-7)10-5-4-9(18-3)6-11(10)13(16)17/h4-6H,1-3H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C13H14N2O3/c1-7-12(8(2)15-14-7)10-5-4-9(18-3)6-11(10)13(16)17/h4-6H,1-3H3,(H,14,15)(H,16,17)

AuxInfo 1/1/N:11,12,13,2,1,3,8,9,7,4,6,5,10,14,15,16,17,18/E:(1,2)(7,8)(14,15)(16,17)/F:12,11,13,2,1,3,9,8,7,4,6,5,10,15,14,17,16,18/rA:32nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;s5;d5;s6;s8;s9;;d8;s9s14;d10;s10;s7s13;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s17;/rC:-.1806,-1.7212,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.5888,-.8082,0;;-1.583,-.6995,0;-1.7727,-2.4331,0;-.3065,.9518,0;1.0015,0,0;-1.9872,.2151,0;-1.9711,1.4919,0;1.5883,-.8097,0;-1.956,-4.1555,0;.5008,1.5426,0;1.3133,.9518,0;-1.3971,1.0225,0;-2.9814,.3224,0;-2.3615,-3.2414,0;.3166,-1.7734,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-2.1254,1.0163,0;-1.8168,1.9675,0;-2.4467,1.6462,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.4989,-3.9527,0;-2.413,-4.3582,0;-1.7532,-4.6125,0;1.789,1.1056,0;-3.1835,.7798,0;

Duplicates ChEBI183408

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183408.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183408.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183408.sdf

Formula	C₁₃H₁₄N₂O₃
MW	246.27
InChIKey	CBCMTURGULPQFR-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.4003
PSA	75.21
MR	67.407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.49383
PM7_Total_Energy_ev	-3043.35325
PM7_Electronic_Energy_ev	-19882.0478
PM7_Dipole_Debye	4.31177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	264.61
PM7_COSMO_Volue_cubic_ang	295.01
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.6864648662975616
OPENEYE_Name	2-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-5-methoxy-benzoic acid
SMILES	c1cc(cc(c1c2c(n[nH]c2C)C)C(=O)O)OC
Canonical_SMILES	COc1ccc(c(c1)C(=O)O)c1c(C)n[nH]c1C
InChI	1/C13H14N2O3/c1-7-12(8(2)15-14-7)10-5-4-9(18-3)6-11(10)13(16)17/h4-6H,1-3H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C13H14N2O3/c1-7-12(8(2)15-14-7)10-5-4-9(18-3)6-11(10)13(16)17/h4-6H,1-3H3,(H,14,15)(H,16,17)
AuxInfo	1/1/N:11,12,13,2,1,3,8,9,7,4,6,5,10,14,15,16,17,18/E:(1,2)(7,8)(14,15)(16,17)/F:12,11,13,2,1,3,9,8,7,4,6,5,10,15,14,17,16,18/rA:32nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;s5;d5;s6;s8;s9;;d8;s9s14;d10;s10;s7s13;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s17;/rC:-.1806,-1.7212,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.5888,-.8082,0;;-1.583,-.6995,0;-1.7727,-2.4331,0;-.3065,.9518,0;1.0015,0,0;-1.9872,.2151,0;-1.9711,1.4919,0;1.5883,-.8097,0;-1.956,-4.1555,0;.5008,1.5426,0;1.3133,.9518,0;-1.3971,1.0225,0;-2.9814,.3224,0;-2.3615,-3.2414,0;.3166,-1.7734,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-2.1254,1.0163,0;-1.8168,1.9675,0;-2.4467,1.6462,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.4989,-3.9527,0;-2.413,-4.3582,0;-1.7532,-4.6125,0;1.789,1.1056,0;-3.1835,.7798,0;
Duplicates	ChEBI183408
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183408.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183408.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183408.sdf