CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34610_s0 (11109)

Formula C₁₇H₂₂O₃

MW 274.36

InChIKey VJKVHUZOVAWKEB-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.9895

PSA 46.53

MR 81.1388

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.95376

PM7_Total_Energy_ev -3271.48449

PM7_Electronic_Energy_ev -23814.16819

PM7_Dipole_Debye 3.01201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev 0.11

PM7_COSMO_Area_square_ang 305.38

PM7_COSMO_Volue_cubic_ang 353.8

PM7_Electron_Affinity_ev -0.11

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 2.147840571681808

OPENEYE_Name (1~{S},2~{S})-3-ethyl-4-(4-methoxyphenyl)-2-methyl-cyclohex-3-ene-1-carboxylic acid

SMILES c1cc(ccc1C2=C(C(C(CC2)C(=O)O)C)CC)OC

Canonical_SMILES CCC1=C(CC[C@@H]([C@@H]1C)C(=O)O)c1ccc(cc1)OC

InChI 1/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)/t11-,15+/m1/s1

AuxInfo 1/1/N:15,14,16,17,1,2,3,4,11,10,12,5,6,8,13,7,9,18,19,20/E:(5,6)(7,8)(18,19)/F:15,14,16,17,1,2,3,4,11,10,12,5,6,8,13,7,9,19,18,20/E:(5,6)(7,8)/rA:42cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s7;s10;s8;s9s11s12;s12;;;s8s15;d9;s9;s6s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.8675,-1.4975,0;-1.1275,-4.3488,0;-.8675,-1.4975,0;-.8675,-2.5027,0;.8675,-2.5027,0;0,-3.0104,0;1.4725,-4.1448,0;3.2471,-.119,0;-.866,3.5104,0;2.3818,-.6203,0;-2.112,-4.1732,0;-.7873,-5.2891,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.36,-1.5838,0;-1.0376,-1.0273,0;-1.0404,-2.9719,0;-1.3597,-2.4149,0;1.3597,-2.4149,0;.3221,-3.3928,0;1.9417,-3.9719,0;1.0033,-4.3177,0;1.6454,-4.614,0;2.9964,.3136,0;3.4977,-.5517,0;3.6797,.1316,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.1311,-.1877,0;2.6324,-1.053,0;-1.1095,-5.6715,0;

Duplicates ChEBI34610_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34610_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34610_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34610_s0.sdf

Formula	C₁₇H₂₂O₃
MW	274.36
InChIKey	VJKVHUZOVAWKEB-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.9895
PSA	46.53
MR	81.1388
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.95376
PM7_Total_Energy_ev	-3271.48449
PM7_Electronic_Energy_ev	-23814.16819
PM7_Dipole_Debye	3.01201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	0.11
PM7_COSMO_Area_square_ang	305.38
PM7_COSMO_Volue_cubic_ang	353.8
PM7_Electron_Affinity_ev	-0.11
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	2.147840571681808
OPENEYE_Name	(1~{S},2~{S})-3-ethyl-4-(4-methoxyphenyl)-2-methyl-cyclohex-3-ene-1-carboxylic acid
SMILES	c1cc(ccc1C2=C(C(C(CC2)C(=O)O)C)CC)OC
Canonical_SMILES	CCC1=C(CC[C@@H]([C@@H]1C)C(=O)O)c1ccc(cc1)OC
InChI	1/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)/t11-,15+/m1/s1
AuxInfo	1/1/N:15,14,16,17,1,2,3,4,11,10,12,5,6,8,13,7,9,18,19,20/E:(5,6)(7,8)(18,19)/F:15,14,16,17,1,2,3,4,11,10,12,5,6,8,13,7,9,19,18,20/E:(5,6)(7,8)/rA:42cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s7;s10;s8;s9s11s12;s12;;;s8s15;d9;s9;s6s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.8675,-1.4975,0;-1.1275,-4.3488,0;-.8675,-1.4975,0;-.8675,-2.5027,0;.8675,-2.5027,0;0,-3.0104,0;1.4725,-4.1448,0;3.2471,-.119,0;-.866,3.5104,0;2.3818,-.6203,0;-2.112,-4.1732,0;-.7873,-5.2891,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.36,-1.5838,0;-1.0376,-1.0273,0;-1.0404,-2.9719,0;-1.3597,-2.4149,0;1.3597,-2.4149,0;.3221,-3.3928,0;1.9417,-3.9719,0;1.0033,-4.3177,0;1.6454,-4.614,0;2.9964,.3136,0;3.4977,-.5517,0;3.6797,.1316,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.1311,-.1877,0;2.6324,-1.053,0;-1.1095,-5.6715,0;
Duplicates	ChEBI34610_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34610_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34610_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34610_s0.sdf