CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13163_m1 (10910)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey RBNWAMSGVWEHFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

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 1.65

logP 1.6985

PSA 40.46

MR 50.4696

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.06104

PM7_Total_Energy_ev -2090.29979

PM7_Electronic_Energy_ev -13220.38992

PM7_Dipole_Debye 3.0509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.174

PM7_LUMO_Energy_ev 3.138

PM7_COSMO_Area_square_ang 215.88

PM7_COSMO_Volue_cubic_ang 240.9

PM7_Electron_Affinity_ev -3.138

PM7_Ionization_Energy_ev 10.174

PM7_Energy_Gap_ev 13.312

PM7_Global_Hardness_ev 6.656

PM7_Global_Softness_ev 0.1502403846153846

PM7_Chemical_Potential_ev -3.518

PM7_Electronigativity_ev 3.518

PM7_Back_Donation_Energy_ev -1.664

PM7_Electrophilicity_ev 0.9297118389423077

OPENEYE_Name 4-(1-hydroxy-1-methyl-ethyl)-1-methyl-cyclohexanol

SMILES C1CC(CCC1C(C)(C)O)(C)O

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

InChI 1/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3

InChI_3D 1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3/t8-,10+

AuxInfo 1/0/N:8,9,7,1,2,3,4,5,10,6,12,11/E:(1,2)(4,5)(6,7)/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s6;;;s5s8s9;s6;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.1275,3.3488,0;1.7656,-2.1083,0;.3569,-1.9837,0;1.1236,-1.3417,0;1.1275,3.3488,0;1.8902,-.6996,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0867,-2.4917,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;.9574,3.8189,0;2.3599,-.8711,0;

Duplicates DB13163_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13163_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13163_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13163_m1.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	RBNWAMSGVWEHFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
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	1.65
logP	1.6985
PSA	40.46
MR	50.4696
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.06104
PM7_Total_Energy_ev	-2090.29979
PM7_Electronic_Energy_ev	-13220.38992
PM7_Dipole_Debye	3.0509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.174
PM7_LUMO_Energy_ev	3.138
PM7_COSMO_Area_square_ang	215.88
PM7_COSMO_Volue_cubic_ang	240.9
PM7_Electron_Affinity_ev	-3.138
PM7_Ionization_Energy_ev	10.174
PM7_Energy_Gap_ev	13.312
PM7_Global_Hardness_ev	6.656
PM7_Global_Softness_ev	0.1502403846153846
PM7_Chemical_Potential_ev	-3.518
PM7_Electronigativity_ev	3.518
PM7_Back_Donation_Energy_ev	-1.664
PM7_Electrophilicity_ev	0.9297118389423077
OPENEYE_Name	4-(1-hydroxy-1-methyl-ethyl)-1-methyl-cyclohexanol
SMILES	C1CC(CCC1C(C)(C)O)(C)O
Canonical_SMILES	C[C@]1(O)CC[C@H](CC1)C(O)(C)C
InChI	1/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3
InChI_3D	1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3/t8-,10+
AuxInfo	1/0/N:8,9,7,1,2,3,4,5,10,6,12,11/E:(1,2)(4,5)(6,7)/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s6;;;s5s8s9;s6;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.1275,3.3488,0;1.7656,-2.1083,0;.3569,-1.9837,0;1.1236,-1.3417,0;1.1275,3.3488,0;1.8902,-.6996,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0867,-2.4917,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;.9574,3.8189,0;2.3599,-.8711,0;
Duplicates	DB13163_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13163_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13163_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13163_m1.sdf