CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49262 (14212)

Formula C₇H₈O₂

MW 124.14

InChIKey QXHJRNVPNQKMLR-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.3474

PSA 37.3

MR 34.4728

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.63302

PM7_Total_Energy_ev -1558.14688

PM7_Electronic_Energy_ev -6936.62581

PM7_Dipole_Debye 2.64857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 156.97

PM7_COSMO_Volue_cubic_ang 151.38

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 8.891

PM7_Global_Hardness_ev 4.4455

PM7_Global_Softness_ev 0.22494657518839276

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.111375

PM7_Electrophilicity_ev 2.6845248284782364

OPENEYE_Name cyclohexa-1,5-diene-1-carboxylic acid

SMILES C1=CCCC=C1C(=O)O

Canonical_SMILES OC(=O)C1=CCCC=C1

InChI 1/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)/f/h8H

InChI_3D 1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)

AuxInfo 1/1/N:6,2,7,1,3,4,5,8,9/E:(8,9)/F:6,2,7,1,3,4,5,9,8/rA:17nCCCCCCCOOHHHHHHHH/rB:d1;;s1d3;s4;s2;s3s6;d5;s5;s1;s2;s3;s6;s6;s7;s7;s9;/rC:;.8675,-.4975,0;.8675,1.5129,0;0,1.0052,0;-.8675,1.5026,0;1.735,0,0;1.735,1.0052,0;-.8704,2.5026,0;-1.732,1.0001,0;-.4326,-.2506,0;.8675,-.9975,0;.8675,2.0129,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;-2.1658,1.2488,0;

Duplicates ChEBI49262

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49262.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49262.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49262.sdf

Formula	C₇H₈O₂
MW	124.14
InChIKey	QXHJRNVPNQKMLR-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.3474
PSA	37.3
MR	34.4728
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.63302
PM7_Total_Energy_ev	-1558.14688
PM7_Electronic_Energy_ev	-6936.62581
PM7_Dipole_Debye	2.64857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	156.97
PM7_COSMO_Volue_cubic_ang	151.38
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	8.891
PM7_Global_Hardness_ev	4.4455
PM7_Global_Softness_ev	0.22494657518839276
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.111375
PM7_Electrophilicity_ev	2.6845248284782364
OPENEYE_Name	cyclohexa-1,5-diene-1-carboxylic acid
SMILES	C1=CCCC=C1C(=O)O
Canonical_SMILES	OC(=O)C1=CCCC=C1
InChI	1/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)/f/h8H
InChI_3D	1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)
AuxInfo	1/1/N:6,2,7,1,3,4,5,8,9/E:(8,9)/F:6,2,7,1,3,4,5,9,8/rA:17nCCCCCCCOOHHHHHHHH/rB:d1;;s1d3;s4;s2;s3s6;d5;s5;s1;s2;s3;s6;s6;s7;s7;s9;/rC:;.8675,-.4975,0;.8675,1.5129,0;0,1.0052,0;-.8675,1.5026,0;1.735,0,0;1.735,1.0052,0;-.8704,2.5026,0;-1.732,1.0001,0;-.4326,-.2506,0;.8675,-.9975,0;.8675,2.0129,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;-2.1658,1.2488,0;
Duplicates	ChEBI49262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49262.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49262.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49262.sdf