CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194479_s0 (107689)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey ZJWNTFRBIBFJFC-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

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 3.44

logP 4.6533

PSA 57.53

MR 96.9176

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.82996

PM7_Total_Energy_ev -3747.8628

PM7_Electronic_Energy_ev -28534.89672

PM7_Dipole_Debye 3.51171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 382.2

PM7_COSMO_Volue_cubic_ang 437.46

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -4.4395

PM7_Electronigativity_ev 4.4395

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 2.402091438147471

OPENEYE_Name (3~{R},4~{E},6~{E},8~{E})-9-[(3~{S})-3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7-dimethyl-nona-4,6,8-trienoic acid

SMILES C1(=C(C(CCC1(C)C)O)C)C=CC(=CC=CC(C)CC(=O)O)C

Canonical_SMILES OC(=O)C[C@H](/C=C/C=C(/C=C/C1=C(C)[C@@H](O)CCC1(C)C)C)C

InChI 1/C20H30O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15,18,21H,11-13H2,1-5H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15,18,21H,11-13H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+/t15-,18-/m0/s1

AuxInfo 1/1/N:15,18,14,16,17,5,6,7,4,3,10,11,19,8,20,2,1,12,9,13,23,21,22/E:(4,5)(22,23)/F:15,18,14,16,17,5,6,7,4,3,10,11,19,8,20,2,1,12,9,13,23,22,21/E:(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;s5;w5;s4w6;;;s10;s2s10;s1s11;s2;s8;s13;s13;;s9;s7s18s19;d9;s9;s12;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s23;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-3.2478,-1.8772,0;-3.2449,-3.8772,0;-4.1117,-3.3785,0;-3.2435,-4.8772,0;-4.1131,-2.3785,0;-3.3742,-7.1094,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;-.8675,-1.4975,0;-4.9799,-1.8797,0;-2.7195,.8296,0;-2.34,2.6473,0;-1.878,-4.5092,0;-2.8755,-6.2427,0;-2.3767,-5.3759,0;-4.3742,-7.1109,0;-2.8729,-7.9747,0;1.7237,.3022,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;-2.8123,-3.6266,0;-4.5443,-3.6291,0;-3.6761,-5.1278,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.2292,-2.3131,0;-4.7305,-1.4463,0;-5.4132,-1.6303,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-2.3114,-4.2598,0;-1.4446,-4.7586,0;-1.6286,-4.0758,0;-3.3088,-5.9933,0;-2.4421,-6.4921,0;-1.9433,-5.6253,0;-3.1223,-8.4081,0;2.0447,-.0811,0;

Duplicates ChEBI194479_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194479_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194479_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194479_s0.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	ZJWNTFRBIBFJFC-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
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	3.44
logP	4.6533
PSA	57.53
MR	96.9176
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.82996
PM7_Total_Energy_ev	-3747.8628
PM7_Electronic_Energy_ev	-28534.89672
PM7_Dipole_Debye	3.51171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	382.2
PM7_COSMO_Volue_cubic_ang	437.46
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-4.4395
PM7_Electronigativity_ev	4.4395
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	2.402091438147471
OPENEYE_Name	(3~{R},4~{E},6~{E},8~{E})-9-[(3~{S})-3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7-dimethyl-nona-4,6,8-trienoic acid
SMILES	C1(=C(C(CCC1(C)C)O)C)C=CC(=CC=CC(C)CC(=O)O)C
Canonical_SMILES	OC(=O)C[C@H](/C=C/C=C(/C=C/C1=C(C)[C@@H](O)CCC1(C)C)C)C
InChI	1/C20H30O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15,18,21H,11-13H2,1-5H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15,18,21H,11-13H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+/t15-,18-/m0/s1
AuxInfo	1/1/N:15,18,14,16,17,5,6,7,4,3,10,11,19,8,20,2,1,12,9,13,23,21,22/E:(4,5)(22,23)/F:15,18,14,16,17,5,6,7,4,3,10,11,19,8,20,2,1,12,9,13,23,22,21/E:(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;s5;w5;s4w6;;;s10;s2s10;s1s11;s2;s8;s13;s13;;s9;s7s18s19;d9;s9;s12;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s23;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-3.2478,-1.8772,0;-3.2449,-3.8772,0;-4.1117,-3.3785,0;-3.2435,-4.8772,0;-4.1131,-2.3785,0;-3.3742,-7.1094,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;-.8675,-1.4975,0;-4.9799,-1.8797,0;-2.7195,.8296,0;-2.34,2.6473,0;-1.878,-4.5092,0;-2.8755,-6.2427,0;-2.3767,-5.3759,0;-4.3742,-7.1109,0;-2.8729,-7.9747,0;1.7237,.3022,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;-2.8123,-3.6266,0;-4.5443,-3.6291,0;-3.6761,-5.1278,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.2292,-2.3131,0;-4.7305,-1.4463,0;-5.4132,-1.6303,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-2.3114,-4.2598,0;-1.4446,-4.7586,0;-1.6286,-4.0758,0;-3.3088,-5.9933,0;-2.4421,-6.4921,0;-1.9433,-5.6253,0;-3.1223,-8.4081,0;2.0447,-.0811,0;
Duplicates	ChEBI194479_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194479_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194479_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194479_s0.sdf