CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10472 (4748)

Formula C₉H₁₂O₄

MW 184.19

InChIKey RKDFGWAXBBGKMR-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.21

logP 0.0692

PSA 77.76

MR 46.4104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.81828

PM7_Total_Energy_ev -2448.65642

PM7_Electronic_Energy_ev -13089.78129

PM7_Dipole_Debye 2.68581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 207.64

PM7_COSMO_Volue_cubic_ang 217.15

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 2.9095947023875013

OPENEYE_Name 3-[(5~{S},6~{R})-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid

SMILES C1=CC(C(C(=C1)CCC(=O)O)O)O

Canonical_SMILES OC(=O)CCC1=CC=C[C@@H]([C@@H]1O)O

InChI 1/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1

AuxInfo 1/1/N:1,2,3,8,9,4,6,5,7,12,10,11,13/E:(11,12)/F:1,2,3,8,9,4,6,5,7,12,11,10,13/rA:25cCCCCCCCCCOOOOHHHHHHHHHHHH/rB:s1;d1;d2;;s3;s4s6;s4;s5s8;d5;s5;s6;s7;s1;s2;s3;s6;s7;s8;s8;s9;s9;s11;s12;s13;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,5.2629,0;1.735,0,0;1.735,1.0052,0;.8675,3.2629,0;.8675,4.2629,0;1.7335,5.7629,0;.0015,5.7629,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;.3675,3.2629,0;1.3675,3.2629,0;1.3675,4.2629,0;.3675,4.2629,0;.0015,6.2629,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI10472;ChEBI48690

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10472.sdf

Formula	C₉H₁₂O₄
MW	184.19
InChIKey	RKDFGWAXBBGKMR-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.21
logP	0.0692
PSA	77.76
MR	46.4104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.81828
PM7_Total_Energy_ev	-2448.65642
PM7_Electronic_Energy_ev	-13089.78129
PM7_Dipole_Debye	2.68581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	207.64
PM7_COSMO_Volue_cubic_ang	217.15
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	2.9095947023875013
OPENEYE_Name	3-[(5~{S},6~{R})-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid
SMILES	C1=CC(C(C(=C1)CCC(=O)O)O)O
Canonical_SMILES	OC(=O)CCC1=CC=C[C@@H]([C@@H]1O)O
InChI	1/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1
AuxInfo	1/1/N:1,2,3,8,9,4,6,5,7,12,10,11,13/E:(11,12)/F:1,2,3,8,9,4,6,5,7,12,11,10,13/rA:25cCCCCCCCCCOOOOHHHHHHHHHHHH/rB:s1;d1;d2;;s3;s4s6;s4;s5s8;d5;s5;s6;s7;s1;s2;s3;s6;s7;s8;s8;s9;s9;s11;s12;s13;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,5.2629,0;1.735,0,0;1.735,1.0052,0;.8675,3.2629,0;.8675,4.2629,0;1.7335,5.7629,0;.0015,5.7629,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;.3675,3.2629,0;1.3675,3.2629,0;1.3675,4.2629,0;.3675,4.2629,0;.0015,6.2629,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI10472;ChEBI48690
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10472.sdf