CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9577 (4365)

Formula C₁₀H₁₆O

MW 152.24

InChIKey USMNOWBWPHYOEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.2576

PSA 17.07

MR 45.896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.98579

PM7_Total_Energy_ev -1739.59095

PM7_Electronic_Energy_ev -10370.09552

PM7_Dipole_Debye 3.1497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.982

PM7_LUMO_Energy_ev 0.818

PM7_COSMO_Area_square_ang 196.8

PM7_COSMO_Volue_cubic_ang 215.78

PM7_Electron_Affinity_ev -0.818

PM7_Ionization_Energy_ev 9.982

PM7_Energy_Gap_ev 10.8

PM7_Global_Hardness_ev 5.4

PM7_Global_Softness_ev 0.18518518518518517

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -1.35

PM7_Electrophilicity_ev 1.943955925925926

OPENEYE_Name (1~{S},4~{R},5~{R})-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-3-one

SMILES C1(=O)CC2(CC2C1C)C(C)C

Canonical_SMILES O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C

InChI 1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3

InChI_3D 1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1

AuxInfo 1/0/N:8,9,7,3,2,10,4,5,1,6,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:s1;;s1;s3s4;s2s3s5;s4;;;s6s8s9;d1;s2;s2;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;.5879,.809,0;2.405,-.0001,0;.5879,-.809,0;1.5389,-.5,0;1.5389,.5,0;.9947,-1.7225,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;-1,0,0;.1549,1.059,0;.7913,1.2658,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,-1.059,0;1.1344,-.2061,0;1.4514,-1.5191,0;.5379,-1.9259,0;1.1981,-2.1793,0;1.5406,2.9622,0;1.1338,2.0487,0;.8804,2.7088,0;3.1143,2.8088,0;2.8609,3.469,0;2.2007,3.2156,0;2.7075,1.8953,0;

Duplicates ChEBI9577;ChEBI50040_s0;ChEBI50043;ChEBI50045;ChEBI50046

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9577.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9577.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9577.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	USMNOWBWPHYOEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.2576
PSA	17.07
MR	45.896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.98579
PM7_Total_Energy_ev	-1739.59095
PM7_Electronic_Energy_ev	-10370.09552
PM7_Dipole_Debye	3.1497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.982
PM7_LUMO_Energy_ev	0.818
PM7_COSMO_Area_square_ang	196.8
PM7_COSMO_Volue_cubic_ang	215.78
PM7_Electron_Affinity_ev	-0.818
PM7_Ionization_Energy_ev	9.982
PM7_Energy_Gap_ev	10.8
PM7_Global_Hardness_ev	5.4
PM7_Global_Softness_ev	0.18518518518518517
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-1.35
PM7_Electrophilicity_ev	1.943955925925926
OPENEYE_Name	(1~{S},4~{R},5~{R})-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-3-one
SMILES	C1(=O)CC2(CC2C1C)C(C)C
Canonical_SMILES	O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C
InChI	1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3
InChI_3D	1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
AuxInfo	1/0/N:8,9,7,3,2,10,4,5,1,6,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:s1;;s1;s3s4;s2s3s5;s4;;;s6s8s9;d1;s2;s2;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;.5879,.809,0;2.405,-.0001,0;.5879,-.809,0;1.5389,-.5,0;1.5389,.5,0;.9947,-1.7225,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;-1,0,0;.1549,1.059,0;.7913,1.2658,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,-1.059,0;1.1344,-.2061,0;1.4514,-1.5191,0;.5379,-1.9259,0;1.1981,-2.1793,0;1.5406,2.9622,0;1.1338,2.0487,0;.8804,2.7088,0;3.1143,2.8088,0;2.8609,3.469,0;2.2007,3.2156,0;2.7075,1.8953,0;
Duplicates	ChEBI9577;ChEBI50040_s0;ChEBI50043;ChEBI50045;ChEBI50046
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9577.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9577.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9577.sdf