CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10471_s0 (4747)

Formula C₉H₁₂O₄

MW 184.19

InChIKey VVVNXNZZTJUXDV-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

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 -0.87

logP -0.0749

PSA 77.76

MR 46.4104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.93239

PM7_Total_Energy_ev -2448.55732

PM7_Electronic_Energy_ev -13492.61824

PM7_Dipole_Debye 2.62437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 203.05

PM7_COSMO_Volue_cubic_ang 216.76

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 9.079

PM7_Global_Hardness_ev 4.5395

PM7_Global_Softness_ev 0.22028857803722876

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.134875

PM7_Electrophilicity_ev 2.847465607445754

OPENEYE_Name (2~{S})-2-[(5~{S},6~{R})-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid

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

Canonical_SMILES OC(=O)[C@H](C1=CC=C[C@@H]([C@@H]1O)O)C

InChI 1/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/t5-,7-,8+/m0/s1

AuxInfo 1/1/N:8,1,2,3,9,4,6,7,5,12,13,10,11/E:(12,13)/F:8,1,2,3,9,4,6,7,5,12,13,11,10/rA:25cCCCCCCCCCOOOOHHHHHHHHHHHH/rB:s1;d1;d2;;s3;s4s6;;s4s5s8;d5;s5;s6;s7;s1;s2;s3;s6;s7;s8;s8;s8;s9;s11;s12;s13;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,4.2629,0;1.735,0,0;1.735,1.0052,0;-.1325,3.2629,0;.8675,3.2629,0;1.7335,4.7629,0;.0015,4.7629,0;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;-.1325,3.7629,0;-.6325,3.2629,0;-.1325,2.7629,0;1.3675,3.2629,0;.0015,5.2629,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI10471_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10471_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10471_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10471_s0.sdf

Formula	C₉H₁₂O₄
MW	184.19
InChIKey	VVVNXNZZTJUXDV-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
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	-0.87
logP	-0.0749
PSA	77.76
MR	46.4104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.93239
PM7_Total_Energy_ev	-2448.55732
PM7_Electronic_Energy_ev	-13492.61824
PM7_Dipole_Debye	2.62437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	203.05
PM7_COSMO_Volue_cubic_ang	216.76
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	9.079
PM7_Global_Hardness_ev	4.5395
PM7_Global_Softness_ev	0.22028857803722876
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.134875
PM7_Electrophilicity_ev	2.847465607445754
OPENEYE_Name	(2~{S})-2-[(5~{S},6~{R})-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid
SMILES	C1=CC(C(C(=C1)C(C(=O)O)C)O)O
Canonical_SMILES	OC(=O)[C@H](C1=CC=C[C@@H]([C@@H]1O)O)C
InChI	1/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/t5-,7-,8+/m0/s1
AuxInfo	1/1/N:8,1,2,3,9,4,6,7,5,12,13,10,11/E:(12,13)/F:8,1,2,3,9,4,6,7,5,12,13,11,10/rA:25cCCCCCCCCCOOOOHHHHHHHHHHHH/rB:s1;d1;d2;;s3;s4s6;;s4s5s8;d5;s5;s6;s7;s1;s2;s3;s6;s7;s8;s8;s8;s9;s11;s12;s13;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,4.2629,0;1.735,0,0;1.735,1.0052,0;-.1325,3.2629,0;.8675,3.2629,0;1.7335,4.7629,0;.0015,4.7629,0;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;-.1325,3.7629,0;-.6325,3.2629,0;-.1325,2.7629,0;1.3675,3.2629,0;.0015,5.2629,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI10471_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10471_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10471_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10471_s0.sdf