CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11064_s0 (9022)

Formula C₁₆H₂₂O₃

MW 262.35

InChIKey WSSJONWNBBTCMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

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 4.27

logP 3.7638

PSA 46.53

MR 75.8265

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.61421

PM7_Total_Energy_ev -3149.41315

PM7_Electronic_Energy_ev -22666.17938

PM7_Dipole_Debye 3.32003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 299.95

PM7_COSMO_Volue_cubic_ang 336.17

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 2.8757678449258837

OPENEYE_Name [(1~{S},5~{S})-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate

SMILES c1ccc(c(c1)C(=O)OC2CC(CC(C2)(C)C)C)O

Canonical_SMILES C[C@@H]1C[C@H](OC(=O)c2ccccc2O)CC(C1)(C)C

InChI 1/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3

InChI_3D 1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3/t11-,12+/m1/s1

AuxInfo 1/0/N:14,15,16,1,2,3,4,8,9,10,11,12,5,6,7,13,18,17,19/E:(2,3)/rA:41cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9;s8s10;s9s10;s11;s13;s13;d7;s6;s7s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.5905,3.6702,0;3.2958,5.3802,0;1.9623,4.2701,0;3.9389,4.6076,0;2.6054,3.4976,0;2.3042,5.2153,0;5.4493,3.7237,0;2.3145,6.9653,0;.5814,5.5226,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.589,3.1702,0;4.0824,3.581,0;3.7303,5.6276,0;3.1285,5.8513,0;1.5293,4.5201,0;1.6402,3.8877,0;4.2622,4.989,0;2.7755,3.0274,0;5.1968,3.2922,0;5.7018,4.1553,0;5.8808,3.4712,0;2.8145,6.9624,0;1.8146,6.9683,0;2.3175,7.4653,0;.6692,6.0148,0;.4936,5.0304,0;.0892,5.6104,0;-.433,3.2604,0;

Duplicates DB11064_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11064_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11064_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11064_s0.sdf

Formula	C₁₆H₂₂O₃
MW	262.35
InChIKey	WSSJONWNBBTCMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
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	4.27
logP	3.7638
PSA	46.53
MR	75.8265
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.61421
PM7_Total_Energy_ev	-3149.41315
PM7_Electronic_Energy_ev	-22666.17938
PM7_Dipole_Debye	3.32003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	299.95
PM7_COSMO_Volue_cubic_ang	336.17
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	2.8757678449258837
OPENEYE_Name	[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl] 2-hydroxybenzoate
SMILES	c1ccc(c(c1)C(=O)OC2CC(CC(C2)(C)C)C)O
Canonical_SMILES	C[C@@H]1C[C@H](OC(=O)c2ccccc2O)CC(C1)(C)C
InChI	1/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3
InChI_3D	1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3/t11-,12+/m1/s1
AuxInfo	1/0/N:14,15,16,1,2,3,4,8,9,10,11,12,5,6,7,13,18,17,19/E:(2,3)/rA:41cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9;s8s10;s9s10;s11;s13;s13;d7;s6;s7s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.5905,3.6702,0;3.2958,5.3802,0;1.9623,4.2701,0;3.9389,4.6076,0;2.6054,3.4976,0;2.3042,5.2153,0;5.4493,3.7237,0;2.3145,6.9653,0;.5814,5.5226,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.589,3.1702,0;4.0824,3.581,0;3.7303,5.6276,0;3.1285,5.8513,0;1.5293,4.5201,0;1.6402,3.8877,0;4.2622,4.989,0;2.7755,3.0274,0;5.1968,3.2922,0;5.7018,4.1553,0;5.8808,3.4712,0;2.8145,6.9624,0;1.8146,6.9683,0;2.3175,7.4653,0;.6692,6.0148,0;.4936,5.0304,0;.0892,5.6104,0;-.433,3.2604,0;
Duplicates	DB11064_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11064_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11064_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11064_s0.sdf