CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37379_s0 (12058)

Formula C₁₀H₁₆O₃

MW 184.23

InChIKey MYINPIFJBYJQKQ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

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 1.01

logP 1.4243

PSA 57.53

MR 50.5296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.36845

PM7_Total_Energy_ev -2330.80091

PM7_Electronic_Energy_ev -13863.60574

PM7_Dipole_Debye 3.26851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev 0.997

PM7_COSMO_Area_square_ang 216.95

PM7_COSMO_Volue_cubic_ang 237.84

PM7_Electron_Affinity_ev -0.997

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 10.858

PM7_Global_Hardness_ev 5.429

PM7_Global_Softness_ev 0.1841959845275373

PM7_Chemical_Potential_ev -4.432

PM7_Electronigativity_ev 4.432

PM7_Back_Donation_Energy_ev -1.35725

PM7_Electrophilicity_ev 1.8090462331921164

OPENEYE_Name (1~{S},2~{R},4~{R})-2-hydroxy-4-isopropenyl-cyclohexanecarboxylic acid

SMILES C=C(C1CCC(C(C1)O)C(=O)O)C

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

InChI 1/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)/t7-,8+,9-/m1/s1

AuxInfo 1/1/N:1,10,4,5,6,2,7,8,9,3,13,11,12/E:(12,13)/F:1,10,4,5,6,2,7,8,9,3,13,12,11/rA:29cCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2s4s6;s3s5;s6s8;s2;d3;s3;s9;s1;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s12;s13;/rC:2.9341,1.7391,0;2.5912,.7997,0;-2.5903,1.1954,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2333,.0331,0;-3.2346,1.9602,0;-2.9305,.2551,0;-1.1275,3.3488,0;3.4266,1.8254,0;2.6131,2.1224,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;3.6166,.3541,0;2.8499,-.288,0;3.5543,-.3503,0;-3.4227,.1673,0;-.9574,3.8189,0;

Duplicates ChEBI37379_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37379_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37379_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37379_s0.sdf

Formula	C₁₀H₁₆O₃
MW	184.23
InChIKey	MYINPIFJBYJQKQ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
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	1.01
logP	1.4243
PSA	57.53
MR	50.5296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.36845
PM7_Total_Energy_ev	-2330.80091
PM7_Electronic_Energy_ev	-13863.60574
PM7_Dipole_Debye	3.26851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	0.997
PM7_COSMO_Area_square_ang	216.95
PM7_COSMO_Volue_cubic_ang	237.84
PM7_Electron_Affinity_ev	-0.997
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	10.858
PM7_Global_Hardness_ev	5.429
PM7_Global_Softness_ev	0.1841959845275373
PM7_Chemical_Potential_ev	-4.432
PM7_Electronigativity_ev	4.432
PM7_Back_Donation_Energy_ev	-1.35725
PM7_Electrophilicity_ev	1.8090462331921164
OPENEYE_Name	(1~{S},2~{R},4~{R})-2-hydroxy-4-isopropenyl-cyclohexanecarboxylic acid
SMILES	C=C(C1CCC(C(C1)O)C(=O)O)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@@H]([C@@H](C1)O)C(=O)O
InChI	1/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)/t7-,8+,9-/m1/s1
AuxInfo	1/1/N:1,10,4,5,6,2,7,8,9,3,13,11,12/E:(12,13)/F:1,10,4,5,6,2,7,8,9,3,13,12,11/rA:29cCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2s4s6;s3s5;s6s8;s2;d3;s3;s9;s1;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s12;s13;/rC:2.9341,1.7391,0;2.5912,.7997,0;-2.5903,1.1954,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2333,.0331,0;-3.2346,1.9602,0;-2.9305,.2551,0;-1.1275,3.3488,0;3.4266,1.8254,0;2.6131,2.1224,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;3.6166,.3541,0;2.8499,-.288,0;3.5543,-.3503,0;-3.4227,.1673,0;-.9574,3.8189,0;
Duplicates	ChEBI37379_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37379_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37379_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37379_s0.sdf