CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12816_s0 (10589)

Formula C₁₀H₁₈O

MW 154.25

InChIKey WRYLYDPHFGVWKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.5037

PSA 20.23

MR 48.7958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.16209

PM7_Total_Energy_ev -1767.37791

PM7_Electronic_Energy_ev -10825.61273

PM7_Dipole_Debye 1.82711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev 1.166

PM7_COSMO_Area_square_ang 203.91

PM7_COSMO_Volue_cubic_ang 220.64

PM7_Electron_Affinity_ev -1.166

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 10.566

PM7_Global_Hardness_ev 5.283

PM7_Global_Softness_ev 0.1892863903085368

PM7_Chemical_Potential_ev -4.117

PM7_Electronigativity_ev 4.117

PM7_Back_Donation_Energy_ev -1.32075

PM7_Electrophilicity_ev 1.6041727238311565

OPENEYE_Name (1~{R})-1-isopropyl-4-methyl-cyclohex-3-en-1-ol

SMILES C1=C(CCC(C1)(C(C)C)O)C

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

InChI 1/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3

InChI_3D 1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m0/s1

AuxInfo 1/0/N:8,9,7,1,4,3,5,10,2,6,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s2;;;s6s8s9;s6;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.1205,3.4195,0;-1.2886,3.54,0;-.6443,2.7752,0;1.1275,3.3488,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.2017,3.8019,0;.4426,3.0371,0;.5029,3.7416,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;-1.0267,2.453,0;1.6197,3.261,0;

Duplicates DB12816_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12816_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12816_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12816_s0.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	WRYLYDPHFGVWKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.5037
PSA	20.23
MR	48.7958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.16209
PM7_Total_Energy_ev	-1767.37791
PM7_Electronic_Energy_ev	-10825.61273
PM7_Dipole_Debye	1.82711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	1.166
PM7_COSMO_Area_square_ang	203.91
PM7_COSMO_Volue_cubic_ang	220.64
PM7_Electron_Affinity_ev	-1.166
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	10.566
PM7_Global_Hardness_ev	5.283
PM7_Global_Softness_ev	0.1892863903085368
PM7_Chemical_Potential_ev	-4.117
PM7_Electronigativity_ev	4.117
PM7_Back_Donation_Energy_ev	-1.32075
PM7_Electrophilicity_ev	1.6041727238311565
OPENEYE_Name	(1~{R})-1-isopropyl-4-methyl-cyclohex-3-en-1-ol
SMILES	C1=C(CCC(C1)(C(C)C)O)C
Canonical_SMILES	CC1=CC[C@@](CC1)(O)C(C)C
InChI	1/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3
InChI_3D	1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m0/s1
AuxInfo	1/0/N:8,9,7,1,4,3,5,10,2,6,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s2;;;s6s8s9;s6;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.1205,3.4195,0;-1.2886,3.54,0;-.6443,2.7752,0;1.1275,3.3488,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.2017,3.8019,0;.4426,3.0371,0;.5029,3.7416,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;-1.0267,2.453,0;1.6197,3.261,0;
Duplicates	DB12816_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12816_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12816_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12816_s0.sdf