CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13315 (11049)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey OMDMTHRBGUBUCO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.4745

PSA 40.46

MR 49.9576

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.47998

PM7_Total_Energy_ev -2062.57808

PM7_Electronic_Energy_ev -12557.78957

PM7_Dipole_Debye 2.04239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev 1.153

PM7_COSMO_Area_square_ang 212.83

PM7_COSMO_Volue_cubic_ang 233.25

PM7_Electron_Affinity_ev -1.153

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 10.489

PM7_Global_Hardness_ev 5.2445

PM7_Global_Softness_ev 0.19067594622938316

PM7_Chemical_Potential_ev -4.0915

PM7_Electronigativity_ev 4.0915

PM7_Back_Donation_Energy_ev -1.311125

PM7_Electrophilicity_ev 1.595993159500429

OPENEYE_Name (1~{S},5~{R})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-cyclohex-2-en-1-ol

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

Canonical_SMILES CC1=CC[C@H](C[C@@H]1O)C(O)(C)C

InChI 1/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3

InChI_3D 1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9+/m1/s1

AuxInfo 1/0/N:7,8,9,1,3,4,2,6,5,10,11,12/E:(2,3)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4;s2;;;s6s8s9;s5;s10;s1;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;2.5912,.7997,0;-1.8923,2.7045,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;2.9122,.4164,0;-2.3625,2.8746,0;

Duplicates DB13315

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13315.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13315.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13315.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	OMDMTHRBGUBUCO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.4745
PSA	40.46
MR	49.9576
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.47998
PM7_Total_Energy_ev	-2062.57808
PM7_Electronic_Energy_ev	-12557.78957
PM7_Dipole_Debye	2.04239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	1.153
PM7_COSMO_Area_square_ang	212.83
PM7_COSMO_Volue_cubic_ang	233.25
PM7_Electron_Affinity_ev	-1.153
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	10.489
PM7_Global_Hardness_ev	5.2445
PM7_Global_Softness_ev	0.19067594622938316
PM7_Chemical_Potential_ev	-4.0915
PM7_Electronigativity_ev	4.0915
PM7_Back_Donation_Energy_ev	-1.311125
PM7_Electrophilicity_ev	1.595993159500429
OPENEYE_Name	(1~{S},5~{R})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-cyclohex-2-en-1-ol
SMILES	C1=C(C(CC(C1)C(C)(C)O)O)C
Canonical_SMILES	CC1=CC[C@H](C[C@@H]1O)C(O)(C)C
InChI	1/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3
InChI_3D	1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9+/m1/s1
AuxInfo	1/0/N:7,8,9,1,3,4,2,6,5,10,11,12/E:(2,3)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4;s2;;;s6s8s9;s5;s10;s1;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;2.5912,.7997,0;-1.8923,2.7045,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;2.9122,.4164,0;-2.3625,2.8746,0;
Duplicates	DB13315
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13315.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13315.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13315.sdf