CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182932_s0 (97839)

Formula C₁₅H₂₄O₃

MW 252.35

InChIKey QXTBAOJTASJFAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 1.9273

PSA 57.53

MR 71.5206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.96786

PM7_Total_Energy_ev -3052.73154

PM7_Electronic_Energy_ev -23609.10265

PM7_Dipole_Debye 3.17732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev 0.007

PM7_COSMO_Area_square_ang 265.45

PM7_COSMO_Volue_cubic_ang 328.7

PM7_Electron_Affinity_ev -0.007

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 9.741

PM7_Global_Hardness_ev 4.8705

PM7_Global_Softness_ev 0.2053177291859152

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.217625

PM7_Electrophilicity_ev 2.428255030284365

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

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

Canonical_SMILES OC[C@H]1C(=CC(=O)[C@@H]2[C@@]1(C)C[C@H](O)CC2(C)C)C

InChI 1/C15H24O3/c1-9-5-12(18)13-14(2,3)6-10(17)7-15(13,4)11(9)8-16/h5,10-11,13,16-17H,6-8H2,1-4H3

InChI_3D 1S/C15H24O3/c1-9-5-12(18)13-14(2,3)6-10(17)7-15(13,4)11(9)8-16/h5,10-11,13,16-17H,6-8H2,1-4H3/t10-,11+,13+,15+/m1/s1

AuxInfo 1/0/N:11,13,14,12,1,5,4,15,2,8,6,3,7,10,9,18,17,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4s5;s4s6s7;s5s7;s2;s9;s10;s10;s6;d3;s8;s15;s1;s4;s4;s5;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;/rC:;0,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;1.7371,0,0;3.4735,1.0079,0;1.7358,1.0057,0;2.6038,-.4989,0;-1.5181,1.8763,0;2.6037,.5089,0;3.7279,-1.8401,0;1.9613,-1.2652,0;.2236,2.2783,0;.8676,-1.4978,0;4.0722,2.6523,0;-.4206,3.0431,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;1.19,1.8959,0;1.3044,.2505,0;3.966,.9214,0;-1.2693,2.31,0;-1.7668,1.4426,0;-1.9518,2.1251,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;4.1111,-1.519,0;4.0491,-2.2234,0;3.3447,-2.1613,0;2.3444,-1.5864,0;1.64,-1.6483,0;1.5781,-.9439,0;-.1588,1.9562,0;.606,2.6004,0;4.5646,2.7391,0;-.9129,2.9553,0;

Duplicates ChEBI182932_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182932_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182932_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182932_s0.sdf

Formula	C₁₅H₂₄O₃
MW	252.35
InChIKey	QXTBAOJTASJFAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	1.9273
PSA	57.53
MR	71.5206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.96786
PM7_Total_Energy_ev	-3052.73154
PM7_Electronic_Energy_ev	-23609.10265
PM7_Dipole_Debye	3.17732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	0.007
PM7_COSMO_Area_square_ang	265.45
PM7_COSMO_Volue_cubic_ang	328.7
PM7_Electron_Affinity_ev	-0.007
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	9.741
PM7_Global_Hardness_ev	4.8705
PM7_Global_Softness_ev	0.2053177291859152
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.217625
PM7_Electrophilicity_ev	2.428255030284365
OPENEYE_Name	(4~{S},4~{a}~{S},6~{R},8~{a}~{S})-6-hydroxy-4-(hydroxymethyl)-3,4~{a},8,8-tetramethyl-5,6,7,8~{a}-tetrahydro-4~{H}-naphthalen-1-one
SMILES	C1=C(C(C2(CC(CC(C2C1=O)(C)C)O)C)CO)C
Canonical_SMILES	OC[C@H]1C(=CC(=O)[C@@H]2[C@@]1(C)C[C@H](O)CC2(C)C)C
InChI	1/C15H24O3/c1-9-5-12(18)13-14(2,3)6-10(17)7-15(13,4)11(9)8-16/h5,10-11,13,16-17H,6-8H2,1-4H3
InChI_3D	1S/C15H24O3/c1-9-5-12(18)13-14(2,3)6-10(17)7-15(13,4)11(9)8-16/h5,10-11,13,16-17H,6-8H2,1-4H3/t10-,11+,13+,15+/m1/s1
AuxInfo	1/0/N:11,13,14,12,1,5,4,15,2,8,6,3,7,10,9,18,17,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4s5;s4s6s7;s5s7;s2;s9;s10;s10;s6;d3;s8;s15;s1;s4;s4;s5;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;/rC:;0,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;1.7371,0,0;3.4735,1.0079,0;1.7358,1.0057,0;2.6038,-.4989,0;-1.5181,1.8763,0;2.6037,.5089,0;3.7279,-1.8401,0;1.9613,-1.2652,0;.2236,2.2783,0;.8676,-1.4978,0;4.0722,2.6523,0;-.4206,3.0431,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;1.19,1.8959,0;1.3044,.2505,0;3.966,.9214,0;-1.2693,2.31,0;-1.7668,1.4426,0;-1.9518,2.1251,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;4.1111,-1.519,0;4.0491,-2.2234,0;3.3447,-2.1613,0;2.3444,-1.5864,0;1.64,-1.6483,0;1.5781,-.9439,0;-.1588,1.9562,0;.606,2.6004,0;4.5646,2.7391,0;-.9129,2.9553,0;
Duplicates	ChEBI182932_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182932_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182932_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182932_s0.sdf