CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16295 (12981)

Formula C₁₄H₂₀O

MW 204.31

InChIKey BMEARIQHWSVDBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.0291

PSA 20.23

MR 65.125

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.76289

PM7_Total_Energy_ev -2284.61872

PM7_Electronic_Energy_ev -15537.67762

PM7_Dipole_Debye 1.33598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev 0.229

PM7_COSMO_Area_square_ang 258.73

PM7_COSMO_Volue_cubic_ang 286.37

PM7_Electron_Affinity_ev -0.229

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 9.255

PM7_Global_Hardness_ev 4.6275

PM7_Global_Softness_ev 0.21609940572663425

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -1.156875

PM7_Electrophilicity_ev 2.090416234467855

OPENEYE_Name 2-[(1~{R})-1-cyclopropylethyl]-6-isopropyl-phenol

SMILES c1cc(c(c(c1)C(C)C)O)C(C2CC2)C

Canonical_SMILES C[C@@H](c1cccc(c1O)C(C)C)C1CC1

InChI 1/C14H20O/c1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11/h4-6,9-11,15H,7-8H2,1-3H3

InChI_3D 1S/C14H20O/c1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11/h4-6,9-11,15H,7-8H2,1-3H3/t10-/m1/s1

AuxInfo 1/0/N:11,12,10,1,3,2,7,8,14,13,9,5,4,6,15/E:(1,2)(7,8)/rA:35cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7s8;;;;s4s9s10;s5s11s12;s6;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.9139,3.8134,0;-3.8983,3.6372,0;-3.2531,2.8707,0;-2.2324,1.1326,0;1.2376,2.8676,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.9154,4.3134,0;-2.4212,3.7282,0;-4.3308,3.3864,0;-4.0703,4.1067,0;-3.5737,2.4869,0;-1.7987,.8839,0;-2.4812,.6989,0;-2.6662,1.3814,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.4863,2.4339,0;1.9837,1.5664,0;-.433,4.0104,0;

Duplicates DB16295

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16295.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16295.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16295.sdf

Formula	C₁₄H₂₀O
MW	204.31
InChIKey	BMEARIQHWSVDBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.0291
PSA	20.23
MR	65.125
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.76289
PM7_Total_Energy_ev	-2284.61872
PM7_Electronic_Energy_ev	-15537.67762
PM7_Dipole_Debye	1.33598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	0.229
PM7_COSMO_Area_square_ang	258.73
PM7_COSMO_Volue_cubic_ang	286.37
PM7_Electron_Affinity_ev	-0.229
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	9.255
PM7_Global_Hardness_ev	4.6275
PM7_Global_Softness_ev	0.21609940572663425
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-1.156875
PM7_Electrophilicity_ev	2.090416234467855
OPENEYE_Name	2-[(1~{R})-1-cyclopropylethyl]-6-isopropyl-phenol
SMILES	c1cc(c(c(c1)C(C)C)O)C(C2CC2)C
Canonical_SMILES	C[C@@H](c1cccc(c1O)C(C)C)C1CC1
InChI	1/C14H20O/c1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11/h4-6,9-11,15H,7-8H2,1-3H3
InChI_3D	1S/C14H20O/c1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11/h4-6,9-11,15H,7-8H2,1-3H3/t10-/m1/s1
AuxInfo	1/0/N:11,12,10,1,3,2,7,8,14,13,9,5,4,6,15/E:(1,2)(7,8)/rA:35cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7s8;;;;s4s9s10;s5s11s12;s6;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.9139,3.8134,0;-3.8983,3.6372,0;-3.2531,2.8707,0;-2.2324,1.1326,0;1.2376,2.8676,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.9154,4.3134,0;-2.4212,3.7282,0;-4.3308,3.3864,0;-4.0703,4.1067,0;-3.5737,2.4869,0;-1.7987,.8839,0;-2.4812,.6989,0;-2.6662,1.3814,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.4863,2.4339,0;1.9837,1.5664,0;-.433,4.0104,0;
Duplicates	DB16295
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16295.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16295.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16295.sdf