CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182265 (97463)

Formula C₁₇H₂₂O₃

MW 274.36

InChIKey KGTUUJMNKKRNKR-UHFFFAOYNA-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 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.3392

PSA 46.53

MR 79.5963

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.02256

PM7_Total_Energy_ev -3271.28408

PM7_Electronic_Energy_ev -24480.87876

PM7_Dipole_Debye 3.18392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 306.11

PM7_COSMO_Volue_cubic_ang 361.07

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.9552832556073727

OPENEYE_Name [(1~{S},2~{S},5~{R})-2-hydroxy-5-isopropenyl-2-methyl-cyclohexyl] benzoate

SMILES c1ccc(cc1)C(=O)OC2CC(CCC2(C)O)C(=C)C

Canonical_SMILES O=C(c1ccccc1)O[C@H]1C[C@@H](CC[C@]1(C)O)C(=C)C

InChI 1/C17H22O3/c1-12(2)14-9-10-17(3,19)15(11-14)20-16(18)13-7-5-4-6-8-13/h4-8,14-15,19H,1,9-11H2,2-3H3

InChI_3D 1S/C17H22O3/c1-12(2)14-9-10-17(3,19)15(11-14)20-16(18)13-7-5-4-6-8-13/h4-8,14-15,19H,1,9-11H2,2-3H3/t14-,15+,17+/m1/s1

AuxInfo 1/0/N:7,16,17,1,2,3,4,5,10,11,12,9,6,13,14,8,15,18,19,20/E:(5,6)(7,8)/rA:42cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;d7;;s10;;s9s10s12;s12;s11s14;s9;s15;d8;s15;s8s14;s1;s2;s3;s4;s5;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2221,8.0883,0;0,3.7604,0;.3576,8.5908,0;-2.1465,7.5534,0;-2.494,6.6102,0;-.5185,6.9536,0;-1.1605,7.7204,0;-.866,6.0104,0;-1.8556,5.8339,0;.3606,9.5908,0;-3.3762,4.9679,0;.866,4.2604,0;-1.5154,4.8935,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6559,8.337,0;1.2207,7.5883,0;-2.1436,8.0534,0;-2.6385,7.6427,0;-2.9256,6.8628,0;-2.8184,6.2297,0;-.0862,6.7023,0;-.1964,7.336,0;-1.3292,8.191,0;-.3738,5.9226,0;-.1394,9.5923,0;.8606,9.5894,0;.3621,10.0908,0;-3.6237,5.4024,0;-3.1288,4.5334,0;-3.8107,4.7204,0;-1.8375,4.5112,0;

Duplicates ChEBI182265

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182265.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182265.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182265.sdf

Formula	C₁₇H₂₂O₃
MW	274.36
InChIKey	KGTUUJMNKKRNKR-UHFFFAOYNA-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	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.3392
PSA	46.53
MR	79.5963
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.02256
PM7_Total_Energy_ev	-3271.28408
PM7_Electronic_Energy_ev	-24480.87876
PM7_Dipole_Debye	3.18392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	306.11
PM7_COSMO_Volue_cubic_ang	361.07
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.9552832556073727
OPENEYE_Name	[(1~{S},2~{S},5~{R})-2-hydroxy-5-isopropenyl-2-methyl-cyclohexyl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2CC(CCC2(C)O)C(=C)C
Canonical_SMILES	O=C(c1ccccc1)O[C@H]1C[C@@H](CC[C@]1(C)O)C(=C)C
InChI	1/C17H22O3/c1-12(2)14-9-10-17(3,19)15(11-14)20-16(18)13-7-5-4-6-8-13/h4-8,14-15,19H,1,9-11H2,2-3H3
InChI_3D	1S/C17H22O3/c1-12(2)14-9-10-17(3,19)15(11-14)20-16(18)13-7-5-4-6-8-13/h4-8,14-15,19H,1,9-11H2,2-3H3/t14-,15+,17+/m1/s1
AuxInfo	1/0/N:7,16,17,1,2,3,4,5,10,11,12,9,6,13,14,8,15,18,19,20/E:(5,6)(7,8)/rA:42cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;d7;;s10;;s9s10s12;s12;s11s14;s9;s15;d8;s15;s8s14;s1;s2;s3;s4;s5;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2221,8.0883,0;0,3.7604,0;.3576,8.5908,0;-2.1465,7.5534,0;-2.494,6.6102,0;-.5185,6.9536,0;-1.1605,7.7204,0;-.866,6.0104,0;-1.8556,5.8339,0;.3606,9.5908,0;-3.3762,4.9679,0;.866,4.2604,0;-1.5154,4.8935,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6559,8.337,0;1.2207,7.5883,0;-2.1436,8.0534,0;-2.6385,7.6427,0;-2.9256,6.8628,0;-2.8184,6.2297,0;-.0862,6.7023,0;-.1964,7.336,0;-1.3292,8.191,0;-.3738,5.9226,0;-.1394,9.5923,0;.8606,9.5894,0;.3621,10.0908,0;-3.6237,5.4024,0;-3.1288,4.5334,0;-3.8107,4.7204,0;-1.8375,4.5112,0;
Duplicates	ChEBI182265
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182265.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182265.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182265.sdf