CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10339 (4713)

Formula C₁₅H₂₂O

MW 218.34

InChIKey NIIPDXITZPFFTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 2.09

logP 4.0483

PSA 17.07

MR 68.983

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.1928

PM7_Total_Energy_ev -2435.30178

PM7_Electronic_Energy_ev -17711.12829

PM7_Dipole_Debye 5.32201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev 0.023

PM7_COSMO_Area_square_ang 258.2

PM7_COSMO_Volue_cubic_ang 302.27

PM7_Electron_Affinity_ev -0.023

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 2.281557387719679

OPENEYE_Name (4~{R},4~{a}~{S})-6-isopropylidene-4,4~{a}-dimethyl-4,5,7,8-tetrahydro-3~{H}-naphthalen-2-one

SMILES C1=C2CCC(=C(C)C)CC2(C(CC1=O)C)C

Canonical_SMILES O=C1C[C@@H](C)[C@]2(C(=C1)CCC(=C(C)C)C2)C

InChI 1/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3

InChI_3D 1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1

AuxInfo 1/0/N:12,13,14,15,8,6,7,1,9,5,10,4,2,3,11,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;s4s6;s4;s7;s2s9s10;s5;s5;s10;s11;d3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.8679,-1.5035,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;4.9888,.8776,0;2.6038,-1.5046,0;;3.4748,-1.0035,0;2.6012,.5067,0;.8679,.5078,0;1.7358,0,0;5.855,.3778,0;4.9885,1.8776,0;-.2596,1.8462,0;.8687,-.4981,0;-.8653,-1.5069,0;.8677,-2.0035,0;2.925,-1.8878,0;2.2825,-1.8877,0;-.4922,-.0878,0;-.1728,.4692,0;3.9672,-.9165,0;3.6455,-1.4734,0;2.2783,.8885,0;2.922,.8902,0;1.19,.8902,0;5.6051,-.0552,0;6.1049,.8109,0;6.288,.128,0;5.4885,1.8777,0;4.4885,1.8775,0;4.9884,2.3776,0;-.642,1.5241,0;.1228,2.1683,0;-.5817,2.2286,0;.6196,-.0645,0;.4351,-.7471,0;1.1177,-.9316,0;

Duplicates ChEBI10339

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10339.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10339.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10339.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	NIIPDXITZPFFTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	2.09
logP	4.0483
PSA	17.07
MR	68.983
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.1928
PM7_Total_Energy_ev	-2435.30178
PM7_Electronic_Energy_ev	-17711.12829
PM7_Dipole_Debye	5.32201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	0.023
PM7_COSMO_Area_square_ang	258.2
PM7_COSMO_Volue_cubic_ang	302.27
PM7_Electron_Affinity_ev	-0.023
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	2.281557387719679
OPENEYE_Name	(4~{R},4~{a}~{S})-6-isopropylidene-4,4~{a}-dimethyl-4,5,7,8-tetrahydro-3~{H}-naphthalen-2-one
SMILES	C1=C2CCC(=C(C)C)CC2(C(CC1=O)C)C
Canonical_SMILES	O=C1C[C@@H](C)[C@]2(C(=C1)CCC(=C(C)C)C2)C
InChI	1/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3
InChI_3D	1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1
AuxInfo	1/0/N:12,13,14,15,8,6,7,1,9,5,10,4,2,3,11,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;s4s6;s4;s7;s2s9s10;s5;s5;s10;s11;d3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.8679,-1.5035,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;4.9888,.8776,0;2.6038,-1.5046,0;;3.4748,-1.0035,0;2.6012,.5067,0;.8679,.5078,0;1.7358,0,0;5.855,.3778,0;4.9885,1.8776,0;-.2596,1.8462,0;.8687,-.4981,0;-.8653,-1.5069,0;.8677,-2.0035,0;2.925,-1.8878,0;2.2825,-1.8877,0;-.4922,-.0878,0;-.1728,.4692,0;3.9672,-.9165,0;3.6455,-1.4734,0;2.2783,.8885,0;2.922,.8902,0;1.19,.8902,0;5.6051,-.0552,0;6.1049,.8109,0;6.288,.128,0;5.4885,1.8777,0;4.4885,1.8775,0;4.9884,2.3776,0;-.642,1.5241,0;.1228,2.1683,0;-.5817,2.2286,0;.6196,-.0645,0;.4351,-.7471,0;1.1177,-.9316,0;
Duplicates	ChEBI10339
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10339.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10339.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10339.sdf