CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6041_t0 (2643)

Formula C₁₀H₁₄O

MW 150.22

InChIKey SEZLYIWMVRUIKT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

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 1.7

logP 2.4879

PSA 17.07

MR 47.322

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.41146

PM7_Total_Energy_ev -1712.39668

PM7_Electronic_Energy_ev -9607.60746

PM7_Dipole_Debye 4.80319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 200.02

PM7_COSMO_Volue_cubic_ang 209.84

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 9.514

PM7_Global_Hardness_ev 4.757

PM7_Global_Softness_ev 0.21021652301870927

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -1.18925

PM7_Electrophilicity_ev 2.4358414967416437

OPENEYE_Name (6~{S})-6-isopropenyl-3-methyl-cyclohex-2-en-1-one

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

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

InChI 1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3

InChI_3D 1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1

AuxInfo 1/0/N:4,10,9,6,7,1,5,2,8,3,11/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;s3s5s7;s2;s5;d3;s1;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:.8675,-.4975,0;;1.735,0,0;1.7002,3.4159,0;2.34,2.6473,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;-.8653,-.5013,0;3.3255,2.8171,0;2.6003,-.5013,0;.8675,-.9975,0;1.2075,3.331,0;1.8731,3.885,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;3.4104,2.3243,0;3.8182,2.902,0;3.2406,3.3098,0;

Duplicates ChEBI6041_t0;ChEBI15408_t0;ChEBI50110_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6041_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6041_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6041_t0.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	SEZLYIWMVRUIKT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
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	1.7
logP	2.4879
PSA	17.07
MR	47.322
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.41146
PM7_Total_Energy_ev	-1712.39668
PM7_Electronic_Energy_ev	-9607.60746
PM7_Dipole_Debye	4.80319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	200.02
PM7_COSMO_Volue_cubic_ang	209.84
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	9.514
PM7_Global_Hardness_ev	4.757
PM7_Global_Softness_ev	0.21021652301870927
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-1.18925
PM7_Electrophilicity_ev	2.4358414967416437
OPENEYE_Name	(6~{S})-6-isopropenyl-3-methyl-cyclohex-2-en-1-one
SMILES	C1=C(CCC(C1=O)C(=C)C)C
Canonical_SMILES	CC1=CC(=O)[C@@H](CC1)C(=C)C
InChI	1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3
InChI_3D	1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1
AuxInfo	1/0/N:4,10,9,6,7,1,5,2,8,3,11/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;s3s5s7;s2;s5;d3;s1;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:.8675,-.4975,0;;1.735,0,0;1.7002,3.4159,0;2.34,2.6473,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;-.8653,-.5013,0;3.3255,2.8171,0;2.6003,-.5013,0;.8675,-.9975,0;1.2075,3.331,0;1.8731,3.885,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;3.4104,2.3243,0;3.8182,2.902,0;3.2406,3.3098,0;
Duplicates	ChEBI6041_t0;ChEBI15408_t0;ChEBI50110_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6041_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6041_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6041_t0.sdf