CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191937 (105651)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey XNCRUNXWPDJHGV-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

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 1.77

logP 2.1745

PSA 37.3

MR 47.9188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.88693

PM7_Total_Energy_ev -1953.74864

PM7_Electronic_Energy_ev -9991.95443

PM7_Dipole_Debye 2.2021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 199.84

PM7_COSMO_Volue_cubic_ang 204.29

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 9.419

PM7_Global_Hardness_ev 4.7095

PM7_Global_Softness_ev 0.21233676611105212

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.177375

PM7_Electrophilicity_ev 2.7945673903811445

OPENEYE_Name (~{E})-2-methyl-3-phenyl-prop-2-enoic acid

SMILES c1ccc(cc1)C=C(C(=O)O)C

Canonical_SMILES C/C(=Cc1ccccc1)/C(=O)O

InChI 1/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+

AuxInfo 1/1/N:10,1,2,3,4,5,7,8,6,9,11,12/E:(3,4)(5,6)(11,12)/F:10,1,2,3,4,5,7,8,6,9,12,11/E:(3,4)(5,6)/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s8;d9;s9;s1;s2;s3;s4;s5;s7;s10;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;-.866,5.2604,0;-1.7321,3.7604,0;-1.7321,5.7604,0;0,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;0,6.2604,0;

Duplicates ChEBI191937

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191937.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191937.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191937.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	XNCRUNXWPDJHGV-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
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	1.77
logP	2.1745
PSA	37.3
MR	47.9188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.88693
PM7_Total_Energy_ev	-1953.74864
PM7_Electronic_Energy_ev	-9991.95443
PM7_Dipole_Debye	2.2021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	199.84
PM7_COSMO_Volue_cubic_ang	204.29
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	9.419
PM7_Global_Hardness_ev	4.7095
PM7_Global_Softness_ev	0.21233676611105212
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.177375
PM7_Electrophilicity_ev	2.7945673903811445
OPENEYE_Name	(~{E})-2-methyl-3-phenyl-prop-2-enoic acid
SMILES	c1ccc(cc1)C=C(C(=O)O)C
Canonical_SMILES	C/C(=Cc1ccccc1)/C(=O)O
InChI	1/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+
AuxInfo	1/1/N:10,1,2,3,4,5,7,8,6,9,11,12/E:(3,4)(5,6)(11,12)/F:10,1,2,3,4,5,7,8,6,9,12,11/E:(3,4)(5,6)/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s8;d9;s9;s1;s2;s3;s4;s5;s7;s10;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;-.866,5.2604,0;-1.7321,3.7604,0;-1.7321,5.7604,0;0,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;0,6.2604,0;
Duplicates	ChEBI191937
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191937.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191937.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191937.sdf