CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03852 (4143)

Formula C₁₀H₁₈O

MW 154.25

InChIKey WEEGYLXZBRQIMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

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 2.82

logP 2.7441

PSA 9.23

MR 47.117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.15883

PM7_Total_Energy_ev -1767.63135

PM7_Electronic_Energy_ev -11422.46269

PM7_Dipole_Debye 1.47516

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev 2.681

PM7_COSMO_Area_square_ang 192.38

PM7_COSMO_Volue_cubic_ang 214.21

PM7_Electron_Affinity_ev -2.681

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 12.085

PM7_Global_Hardness_ev 6.0425

PM7_Global_Softness_ev 0.16549441456350847

PM7_Chemical_Potential_ev -3.3615

PM7_Electronigativity_ev 3.3615

PM7_Back_Donation_Energy_ev -1.510625

PM7_Electrophilicity_ev 0.9350171493587092

OPENEYE_Name 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

SMILES C1CC2(CCC1C(O2)(C)C)C

Canonical_SMILES C[C@]12CC[C@H](CC1)C(O2)(C)C

InChI 1/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3

InChI_3D 1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+

AuxInfo 1/0/N:9,10,8,1,2,3,4,5,7,6,11/E:(1,2)(4,5)(6,7)/rA:29nCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s5;s6;s7;s7;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;2.422,0,0;0,1.4031,0;2.422,1.4031,0;1.211,-.6945,0;1.211,2.1119,0;1.9631,-.0354,0;1.211,3.1119,0;3.6684,.3575,0;2.7604,-1.5932,0;1.9913,1.3678,0;-.1701,-.4702,0;-.4925,.0863,0;2.9145,.0863,0;2.5921,-.4702,0;-.4922,1.3153,0;-.1729,1.8723,0;2.5949,1.8723,0;2.9142,1.3153,0;1.211,-1.1945,0;1.711,3.1119,0;.711,3.1119,0;1.211,3.6119,0;3.5561,.8448,0;3.7807,-.1297,0;4.1556,.4698,0;3.2055,-1.3654,0;2.9882,-2.0383,0;2.3153,-1.821,0;

Duplicates DB03852

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03852.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03852.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03852.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	WEEGYLXZBRQIMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
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	2.82
logP	2.7441
PSA	9.23
MR	47.117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.15883
PM7_Total_Energy_ev	-1767.63135
PM7_Electronic_Energy_ev	-11422.46269
PM7_Dipole_Debye	1.47516
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	2.681
PM7_COSMO_Area_square_ang	192.38
PM7_COSMO_Volue_cubic_ang	214.21
PM7_Electron_Affinity_ev	-2.681
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	12.085
PM7_Global_Hardness_ev	6.0425
PM7_Global_Softness_ev	0.16549441456350847
PM7_Chemical_Potential_ev	-3.3615
PM7_Electronigativity_ev	3.3615
PM7_Back_Donation_Energy_ev	-1.510625
PM7_Electrophilicity_ev	0.9350171493587092
OPENEYE_Name	1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
SMILES	C1CC2(CCC1C(O2)(C)C)C
Canonical_SMILES	C[C@]12CC[C@H](CC1)C(O2)(C)C
InChI	1/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
InChI_3D	1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+
AuxInfo	1/0/N:9,10,8,1,2,3,4,5,7,6,11/E:(1,2)(4,5)(6,7)/rA:29nCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s5;s6;s7;s7;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;2.422,0,0;0,1.4031,0;2.422,1.4031,0;1.211,-.6945,0;1.211,2.1119,0;1.9631,-.0354,0;1.211,3.1119,0;3.6684,.3575,0;2.7604,-1.5932,0;1.9913,1.3678,0;-.1701,-.4702,0;-.4925,.0863,0;2.9145,.0863,0;2.5921,-.4702,0;-.4922,1.3153,0;-.1729,1.8723,0;2.5949,1.8723,0;2.9142,1.3153,0;1.211,-1.1945,0;1.711,3.1119,0;.711,3.1119,0;1.211,3.6119,0;3.5561,.8448,0;3.7807,-.1297,0;4.1556,.4698,0;3.2055,-1.3654,0;2.9882,-2.0383,0;2.3153,-1.821,0;
Duplicates	DB03852
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03852.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03852.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03852.sdf