CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11174 (9051)

Formula C₁₂H₂₄O₂

MW 200.32

InChIKey FVBGFZNFXUIHNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.4561

PSA 29.46

MR 59.9308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.58933

PM7_Total_Energy_ev -2389.3371

PM7_Electronic_Energy_ev -16336.30374

PM7_Dipole_Debye 1.88509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev 2.35

PM7_COSMO_Area_square_ang 257.78

PM7_COSMO_Volue_cubic_ang 286.38

PM7_Electron_Affinity_ev -2.35

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 11.957

PM7_Global_Hardness_ev 5.9785

PM7_Global_Softness_ev 0.16726603663126202

PM7_Chemical_Potential_ev -3.6285

PM7_Electronigativity_ev 3.6285

PM7_Back_Donation_Energy_ev -1.494625

PM7_Electrophilicity_ev 1.1011133436480722

OPENEYE_Name 2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]ethanol

SMILES C1CC(C(CC1C)OCCO)C(C)C

Canonical_SMILES OCCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C

InChI 1/C12H24O2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-13H,4-8H2,1-3H3

InChI_3D 1S/C12H24O2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-13H,4-8H2,1-3H3/t10-,11+,12-/m1/s1

AuxInfo 1/0/N:8,9,7,1,2,10,11,3,12,4,5,6,13,14/E:(1,2)/rA:38cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s4;;;;s10;s5s8s9;s10;s6s11;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.7659,2.1799,0;2.4161,4.8783,0;1.7718,4.1135,0;-2.5903,1.1954,0;3.0604,5.6431,0;1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;-.3221,2.3928,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;2.0337,5.2005,0;2.7985,4.5562,0;2.1542,3.7914,0;1.3894,4.4357,0;-2.5025,.7032,0;2.8903,6.1133,0;

Duplicates DB11174

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11174.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11174.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11174.sdf

Formula	C₁₂H₂₄O₂
MW	200.32
InChIKey	FVBGFZNFXUIHNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.4561
PSA	29.46
MR	59.9308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.58933
PM7_Total_Energy_ev	-2389.3371
PM7_Electronic_Energy_ev	-16336.30374
PM7_Dipole_Debye	1.88509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	2.35
PM7_COSMO_Area_square_ang	257.78
PM7_COSMO_Volue_cubic_ang	286.38
PM7_Electron_Affinity_ev	-2.35
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	11.957
PM7_Global_Hardness_ev	5.9785
PM7_Global_Softness_ev	0.16726603663126202
PM7_Chemical_Potential_ev	-3.6285
PM7_Electronigativity_ev	3.6285
PM7_Back_Donation_Energy_ev	-1.494625
PM7_Electrophilicity_ev	1.1011133436480722
OPENEYE_Name	2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]ethanol
SMILES	C1CC(C(CC1C)OCCO)C(C)C
Canonical_SMILES	OCCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChI	1/C12H24O2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-13H,4-8H2,1-3H3
InChI_3D	1S/C12H24O2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-13H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
AuxInfo	1/0/N:8,9,7,1,2,10,11,3,12,4,5,6,13,14/E:(1,2)/rA:38cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s4;;;;s10;s5s8s9;s10;s6s11;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.7659,2.1799,0;2.4161,4.8783,0;1.7718,4.1135,0;-2.5903,1.1954,0;3.0604,5.6431,0;1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;-.3221,2.3928,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;2.0337,5.2005,0;2.7985,4.5562,0;2.1542,3.7914,0;1.3894,4.4357,0;-2.5025,.7032,0;2.8903,6.1133,0;
Duplicates	DB11174
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11174.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11174.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11174.sdf