CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182254_s0 (97456)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey CDVMOSRXPDTXBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.9565

PSA 37.3

MR 70.3588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.49863

PM7_Total_Energy_ev -2757.56078

PM7_Electronic_Energy_ev -21073.06538

PM7_Dipole_Debye 4.59548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 258.94

PM7_COSMO_Volue_cubic_ang 315.37

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 9.649

PM7_Global_Hardness_ev 4.8245

PM7_Global_Softness_ev 0.2072753653228314

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.206125

PM7_Electrophilicity_ev 2.2830285262721524

OPENEYE_Name (4~{S},4~{a}~{R},8~{a}~{S})-4-(hydroxymethyl)-3,4~{a},8,8-tetramethyl-5,6,7,8~{a}-tetrahydro-4~{H}-naphthalen-1-one

SMILES C1=C(C(C2(CCCC(C2C1=O)(C)C)C)CO)C

Canonical_SMILES OC[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C

InChI 1/C15H24O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8,11,13,16H,5-7,9H2,1-4H3

InChI_3D 1S/C15H24O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8,11,13,16H,5-7,9H2,1-4H3/t11-,13-,15+/m0/s1

AuxInfo 1/0/N:11,13,14,12,4,6,5,1,15,2,7,3,8,10,9,17,16/E:(2,3)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s2;s3;s5s7s8;s6s8;s2;s9;s10;s10;s7;d3;s15;s1;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;/rC:0,-1.0057,0;;.8679,-1.5035,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;.8679,.5078,0;1.7371,-1.0057,0;1.7358,0,0;2.6038,-1.5046,0;-.8675,.4975,0;2.6037,-.4968,0;3.7279,-2.8458,0;1.9613,-2.2709,0;-.2596,1.8462,0;.8676,-2.5035,0;-.9038,2.611,0;-.4327,-1.2563,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.9672,-.9165,0;3.6455,-1.4734,0;1.19,.8902,0;1.3044,-.7552,0;-1.1162,.0638,0;-.6187,.9312,0;-1.3012,.7462,0;2.3553,-.9307,0;2.8521,-.0629,0;3.0376,-.7452,0;4.1111,-2.5247,0;3.3447,-3.167,0;4.0491,-3.229,0;2.3444,-2.5921,0;1.5781,-1.9496,0;1.64,-2.654,0;-.642,1.5241,0;.1228,2.1683,0;-1.3961,2.5232,0;

Duplicates ChEBI182254_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182254_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182254_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182254_s0.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	CDVMOSRXPDTXBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.9565
PSA	37.3
MR	70.3588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.49863
PM7_Total_Energy_ev	-2757.56078
PM7_Electronic_Energy_ev	-21073.06538
PM7_Dipole_Debye	4.59548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	258.94
PM7_COSMO_Volue_cubic_ang	315.37
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	9.649
PM7_Global_Hardness_ev	4.8245
PM7_Global_Softness_ev	0.2072753653228314
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.206125
PM7_Electrophilicity_ev	2.2830285262721524
OPENEYE_Name	(4~{S},4~{a}~{R},8~{a}~{S})-4-(hydroxymethyl)-3,4~{a},8,8-tetramethyl-5,6,7,8~{a}-tetrahydro-4~{H}-naphthalen-1-one
SMILES	C1=C(C(C2(CCCC(C2C1=O)(C)C)C)CO)C
Canonical_SMILES	OC[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C
InChI	1/C15H24O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8,11,13,16H,5-7,9H2,1-4H3
InChI_3D	1S/C15H24O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8,11,13,16H,5-7,9H2,1-4H3/t11-,13-,15+/m0/s1
AuxInfo	1/0/N:11,13,14,12,4,6,5,1,15,2,7,3,8,10,9,17,16/E:(2,3)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s2;s3;s5s7s8;s6s8;s2;s9;s10;s10;s7;d3;s15;s1;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;/rC:0,-1.0057,0;;.8679,-1.5035,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;.8679,.5078,0;1.7371,-1.0057,0;1.7358,0,0;2.6038,-1.5046,0;-.8675,.4975,0;2.6037,-.4968,0;3.7279,-2.8458,0;1.9613,-2.2709,0;-.2596,1.8462,0;.8676,-2.5035,0;-.9038,2.611,0;-.4327,-1.2563,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.9672,-.9165,0;3.6455,-1.4734,0;1.19,.8902,0;1.3044,-.7552,0;-1.1162,.0638,0;-.6187,.9312,0;-1.3012,.7462,0;2.3553,-.9307,0;2.8521,-.0629,0;3.0376,-.7452,0;4.1111,-2.5247,0;3.3447,-3.167,0;4.0491,-3.229,0;2.3444,-2.5921,0;1.5781,-1.9496,0;1.64,-2.654,0;-.642,1.5241,0;.1228,2.1683,0;-1.3961,2.5232,0;
Duplicates	ChEBI182254_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182254_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182254_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182254_s0.sdf