CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192912_s0 (106407)

Formula C₁₂H₁₂O₃

MW 204.22

InChIKey JBHZDNMPKRGXNW-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 0.9501

PSA 57.53

MR 57.2876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.15001

PM7_Total_Energy_ev -2517.91469

PM7_Electronic_Energy_ev -14043.56402

PM7_Dipole_Debye 2.18459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 247.66

PM7_COSMO_Volue_cubic_ang 267.21

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 3.0084498998623106

OPENEYE_Name (4~{S})-4-hydroxydodeca-5,6-dien-8,10-diynoic acid

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

Canonical_SMILES CC#CC#CC=C=C[C@H](CCC(=O)O)O

InChI 1/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15)/t7-,11-/m1/s1

AuxInfo 1/1/N:9,4,2,1,3,6,5,7,11,10,12,8,15,13,14/E:(14,15)/F:9,4,2,1,3,6,5,7,11,10,12,8,15,14,13/rA:27cCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:s1;t1;t2;;s3d5;d5;;s4;s8;s10;s7s11;d8;s8;s12;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:;1,0,0;-1,0,0;2,0,0;-2.5,-.866,0;-2,0,0;-3,-1.7321,0;-1,-5.1962,0;3,0,0;-1.5,-4.3301,0;-2,-3.4641,0;-2.5,-2.5981,0;-1.5,-6.0622,0;0,-5.1962,0;-1.634,-2.0981,0;-2.25,.433,0;-3.5,-1.7321,0;3,.5,0;3.5,0,0;3,-.5,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-2.433,-3.7141,0;-1.567,-3.2141,0;-2.933,-2.8481,0;.25,-5.6292,0;-1.634,-1.5981,0;

Duplicates ChEBI192912_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192912_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192912_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192912_s0.sdf

Formula	C₁₂H₁₂O₃
MW	204.22
InChIKey	JBHZDNMPKRGXNW-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	0.9501
PSA	57.53
MR	57.2876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.15001
PM7_Total_Energy_ev	-2517.91469
PM7_Electronic_Energy_ev	-14043.56402
PM7_Dipole_Debye	2.18459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	247.66
PM7_COSMO_Volue_cubic_ang	267.21
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	3.0084498998623106
OPENEYE_Name	(4~{S})-4-hydroxydodeca-5,6-dien-8,10-diynoic acid
SMILES	C(#CC=C=CC(CCC(=O)O)O)C#CC
Canonical_SMILES	CC#CC#CC=C=C[C@H](CCC(=O)O)O
InChI	1/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15)/t7-,11-/m1/s1
AuxInfo	1/1/N:9,4,2,1,3,6,5,7,11,10,12,8,15,13,14/E:(14,15)/F:9,4,2,1,3,6,5,7,11,10,12,8,15,14,13/rA:27cCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:s1;t1;t2;;s3d5;d5;;s4;s8;s10;s7s11;d8;s8;s12;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:;1,0,0;-1,0,0;2,0,0;-2.5,-.866,0;-2,0,0;-3,-1.7321,0;-1,-5.1962,0;3,0,0;-1.5,-4.3301,0;-2,-3.4641,0;-2.5,-2.5981,0;-1.5,-6.0622,0;0,-5.1962,0;-1.634,-2.0981,0;-2.25,.433,0;-3.5,-1.7321,0;3,.5,0;3.5,0,0;3,-.5,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-2.433,-3.7141,0;-1.567,-3.2141,0;-2.933,-2.8481,0;.25,-5.6292,0;-1.634,-1.5981,0;
Duplicates	ChEBI192912_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192912_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192912_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192912_s0.sdf