CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181075_s0 (96775)

Formula C₁₄H₂₂O₄

MW 254.33

InChIKey SLVSUVFUFJKMCV-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

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 0.92

logP 1.5906

PSA 77.76

MR 70.4454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.98222

PM7_Total_Energy_ev -3197.91441

PM7_Electronic_Energy_ev -22188.22884

PM7_Dipole_Debye 1.5537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 289.43

PM7_COSMO_Volue_cubic_ang 328.03

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 9.346

PM7_Global_Hardness_ev 4.673

PM7_Global_Softness_ev 0.2139952921035737

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -1.16825

PM7_Electrophilicity_ev 2.501308046222983

OPENEYE_Name (~{E})-2-(hydroxymethyl)-3-[(1~{R},6~{S})-3-(hydroxymethyl)-6-isopropyl-cyclohex-2-en-1-yl]prop-2-enoic acid

SMILES C1=C(CCC(C1C=C(C(=O)O)CO)C(C)C)CO

Canonical_SMILES OCC1=C[C@@H]([C@@H](CC1)C(C)C)/C=C(/C(=O)O)CO

InChI 1/C14H22O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h5-6,9,11,13,15-16H,3-4,7-8H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H22O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h5-6,9,11,13,15-16H,3-4,7-8H2,1-2H3,(H,17,18)/b12-6+/t11-,13+/m1/s1

AuxInfo 1/1/N:10,11,6,7,1,3,12,13,14,2,8,4,9,5,17,18,15,16/E:(1,2)(17,18)/F:10,11,6,7,1,3,12,13,14,2,8,4,9,5,17,18,16,15/E:(1,2)/rA:40cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s2;s6;s1s3;s7s8;;;s2;s4;s9s10s11;d5;s5;s12;s13;s1;s3;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s17;s18;/rC:-.8675,.4975,0;;-2.5903,1.1954,0;-2.9305,.2551,0;-2.2862,-.5097,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7718,4.1135,0;-.3627,3.9931,0;0,-1,0;-3.9149,.0795,0;-1.1275,3.3488,0;-1.3017,-.3341,0;-2.6264,-1.4501,0;0,-2,0;-4.8994,-.0961,0;-1.3001,.2469,0;-2.9125,1.5778,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;.3221,2.3928,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;.5,-1,0;-.5,-1,0;-3.8272,-.4128,0;-4.0027,.5717,0;-1.5099,3.0266,0;-2.3042,-1.8325,0;.433,-2.25,0;-5.0695,-.5663,0;

Duplicates ChEBI181075_s0;ChEBI181498

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181075_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181075_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181075_s0.sdf

Formula	C₁₄H₂₂O₄
MW	254.33
InChIKey	SLVSUVFUFJKMCV-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
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	0.92
logP	1.5906
PSA	77.76
MR	70.4454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.98222
PM7_Total_Energy_ev	-3197.91441
PM7_Electronic_Energy_ev	-22188.22884
PM7_Dipole_Debye	1.5537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	289.43
PM7_COSMO_Volue_cubic_ang	328.03
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	9.346
PM7_Global_Hardness_ev	4.673
PM7_Global_Softness_ev	0.2139952921035737
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-1.16825
PM7_Electrophilicity_ev	2.501308046222983
OPENEYE_Name	(~{E})-2-(hydroxymethyl)-3-[(1~{R},6~{S})-3-(hydroxymethyl)-6-isopropyl-cyclohex-2-en-1-yl]prop-2-enoic acid
SMILES	C1=C(CCC(C1C=C(C(=O)O)CO)C(C)C)CO
Canonical_SMILES	OCC1=C[C@@H]([C@@H](CC1)C(C)C)/C=C(/C(=O)O)CO
InChI	1/C14H22O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h5-6,9,11,13,15-16H,3-4,7-8H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H22O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h5-6,9,11,13,15-16H,3-4,7-8H2,1-2H3,(H,17,18)/b12-6+/t11-,13+/m1/s1
AuxInfo	1/1/N:10,11,6,7,1,3,12,13,14,2,8,4,9,5,17,18,15,16/E:(1,2)(17,18)/F:10,11,6,7,1,3,12,13,14,2,8,4,9,5,17,18,16,15/E:(1,2)/rA:40cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s2;s6;s1s3;s7s8;;;s2;s4;s9s10s11;d5;s5;s12;s13;s1;s3;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s17;s18;/rC:-.8675,.4975,0;;-2.5903,1.1954,0;-2.9305,.2551,0;-2.2862,-.5097,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7718,4.1135,0;-.3627,3.9931,0;0,-1,0;-3.9149,.0795,0;-1.1275,3.3488,0;-1.3017,-.3341,0;-2.6264,-1.4501,0;0,-2,0;-4.8994,-.0961,0;-1.3001,.2469,0;-2.9125,1.5778,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;.3221,2.3928,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;.5,-1,0;-.5,-1,0;-3.8272,-.4128,0;-4.0027,.5717,0;-1.5099,3.0266,0;-2.3042,-1.8325,0;.433,-2.25,0;-5.0695,-.5663,0;
Duplicates	ChEBI181075_s0;ChEBI181498
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181075_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181075_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181075_s0.sdf