CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02924 (3200)

Formula C₁₀H₁₆O

MW 152.24

InChIKey CCEFMUBVSUDRLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.5201

PSA 12.53

MR 46.605

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.18465

PM7_Total_Energy_ev -1738.78768

PM7_Electronic_Energy_ev -10264.59807

PM7_Dipole_Debye 1.37563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.76

PM7_LUMO_Energy_ev 1.15

PM7_COSMO_Area_square_ang 200.41

PM7_COSMO_Volue_cubic_ang 211.45

PM7_Electron_Affinity_ev -1.15

PM7_Ionization_Energy_ev 9.76

PM7_Energy_Gap_ev 10.91

PM7_Global_Hardness_ev 5.455

PM7_Global_Softness_ev 0.18331805682859761

PM7_Chemical_Potential_ev -4.305

PM7_Electronigativity_ev 4.305

PM7_Back_Donation_Energy_ev -1.36375

PM7_Electrophilicity_ev 1.6987190650779103

OPENEYE_Name (1~{R},4~{R},6~{S})-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane

SMILES C=C(C1CCC2(C(C1)O2)C)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@@]2([C@H](C1)O2)C

InChI 1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3

InChI_3D 1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1

AuxInfo 1/0/N:1,9,10,3,4,5,2,6,7,8,11/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;s3;;s2s3s5;s5;s4s7;s2;s8;s7s8;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:.0489,-3.4156,0;-.5954,-2.6508,0;;.8675,.5077,0;.8675,-1.5027,0;0,-1.0052,0;1.735,-1.0009,0;1.735,0,0;-1.5798,-2.8264,0;2.6144,1.513,0;2.6018,-.5004,0;-.1212,-3.8858,0;.5412,-3.3278,0;-.4922,-.0878,0;-.1729,.4692,0;.5454,.8901,0;1.1896,.8901,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;1.9852,-1.4338,0;-1.6676,-2.3341,0;-2.0721,-2.9141,0;-1.492,-3.3186,0;2.1822,1.7642,0;2.8657,1.9452,0;3.0467,1.2617,0;

Duplicates DB02924

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02924.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02924.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02924.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	CCEFMUBVSUDRLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.5201
PSA	12.53
MR	46.605
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.18465
PM7_Total_Energy_ev	-1738.78768
PM7_Electronic_Energy_ev	-10264.59807
PM7_Dipole_Debye	1.37563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.76
PM7_LUMO_Energy_ev	1.15
PM7_COSMO_Area_square_ang	200.41
PM7_COSMO_Volue_cubic_ang	211.45
PM7_Electron_Affinity_ev	-1.15
PM7_Ionization_Energy_ev	9.76
PM7_Energy_Gap_ev	10.91
PM7_Global_Hardness_ev	5.455
PM7_Global_Softness_ev	0.18331805682859761
PM7_Chemical_Potential_ev	-4.305
PM7_Electronigativity_ev	4.305
PM7_Back_Donation_Energy_ev	-1.36375
PM7_Electrophilicity_ev	1.6987190650779103
OPENEYE_Name	(1~{R},4~{R},6~{S})-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILES	C=C(C1CCC2(C(C1)O2)C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@@]2([C@H](C1)O2)C
InChI	1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3
InChI_3D	1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1
AuxInfo	1/0/N:1,9,10,3,4,5,2,6,7,8,11/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;s3;;s2s3s5;s5;s4s7;s2;s8;s7s8;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:.0489,-3.4156,0;-.5954,-2.6508,0;;.8675,.5077,0;.8675,-1.5027,0;0,-1.0052,0;1.735,-1.0009,0;1.735,0,0;-1.5798,-2.8264,0;2.6144,1.513,0;2.6018,-.5004,0;-.1212,-3.8858,0;.5412,-3.3278,0;-.4922,-.0878,0;-.1729,.4692,0;.5454,.8901,0;1.1896,.8901,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;1.9852,-1.4338,0;-1.6676,-2.3341,0;-2.0721,-2.9141,0;-1.492,-3.3186,0;2.1822,1.7642,0;2.8657,1.9452,0;3.0467,1.2617,0;
Duplicates	DB02924
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02924.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02924.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02924.sdf