CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3935 (1573)

Formula C₁₅H₂₄O₃

MW 252.35

InChIKey JYWBCQDZTOFWOI-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 2

Unbranched_Chain 1

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 1.03

logP 2.2139

PSA 57.53

MR 71.8186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.73065

PM7_Total_Energy_ev -3053.43705

PM7_Electronic_Energy_ev -23262.48208

PM7_Dipole_Debye 3.5096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev 0.464

PM7_COSMO_Area_square_ang 272.12

PM7_COSMO_Volue_cubic_ang 327.75

PM7_Electron_Affinity_ev -0.464

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 9.854

PM7_Global_Hardness_ev 4.927

PM7_Global_Softness_ev 0.20296326364927947

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -1.23175

PM7_Electrophilicity_ev 2.0213485894053176

OPENEYE_Name (4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5,6-dihydroxy-3-isopropylidene-5,8~{a}-dimethyl-decalin-2-one

SMILES C1(=C(C)C)C(=O)CC2(CCC(C(C2C1)(C)O)O)C

Canonical_SMILES CC(=C1C[C@@H]2[C@](CC1=O)(C)CC[C@H]([C@@]2(C)O)O)C

InChI 1/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3

InChI_3D 1S/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1

AuxInfo 1/0/N:12,13,14,15,6,7,4,5,3,1,2,8,9,10,11,16,17,18/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s1;s2;;s6;s4;s6;s5s7s8;s8s9;s3;s3;s10;s11;d2;s9;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:0,1.0057,0;;-.8675,1.5032,0;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;-1.732,1.0007,0;-.8704,2.5032,0;.8716,.5009,0;1.4712,2.8487,0;-.8653,-.5012,0;5.1971,.7051,0;3.724,2.8547,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8813,0;.5468,-.8811,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.6445,1.4777,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.3704,2.5017,0;-.8718,3.0032,0;-.3704,2.5046,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.853,3.1715,0;1.0894,2.5258,0;1.1484,3.2305,0;5.5183,1.0883,0;3.5523,3.3243,0;

Duplicates ChEBI3935

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3935.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3935.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3935.sdf

Formula	C₁₅H₂₄O₃
MW	252.35
InChIKey	JYWBCQDZTOFWOI-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	2
Unbranched_Chain	1
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	1.03
logP	2.2139
PSA	57.53
MR	71.8186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.73065
PM7_Total_Energy_ev	-3053.43705
PM7_Electronic_Energy_ev	-23262.48208
PM7_Dipole_Debye	3.5096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	0.464
PM7_COSMO_Area_square_ang	272.12
PM7_COSMO_Volue_cubic_ang	327.75
PM7_Electron_Affinity_ev	-0.464
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	9.854
PM7_Global_Hardness_ev	4.927
PM7_Global_Softness_ev	0.20296326364927947
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-1.23175
PM7_Electrophilicity_ev	2.0213485894053176
OPENEYE_Name	(4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5,6-dihydroxy-3-isopropylidene-5,8~{a}-dimethyl-decalin-2-one
SMILES	C1(=C(C)C)C(=O)CC2(CCC(C(C2C1)(C)O)O)C
Canonical_SMILES	CC(=C1C[C@@H]2[C@](CC1=O)(C)CC[C@H]([C@@]2(C)O)O)C
InChI	1/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3
InChI_3D	1S/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1
AuxInfo	1/0/N:12,13,14,15,6,7,4,5,3,1,2,8,9,10,11,16,17,18/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s1;s2;;s6;s4;s6;s5s7s8;s8s9;s3;s3;s10;s11;d2;s9;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:0,1.0057,0;;-.8675,1.5032,0;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;-1.732,1.0007,0;-.8704,2.5032,0;.8716,.5009,0;1.4712,2.8487,0;-.8653,-.5012,0;5.1971,.7051,0;3.724,2.8547,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8813,0;.5468,-.8811,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.6445,1.4777,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.3704,2.5017,0;-.8718,3.0032,0;-.3704,2.5046,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.853,3.1715,0;1.0894,2.5258,0;1.1484,3.2305,0;5.5183,1.0883,0;3.5523,3.3243,0;
Duplicates	ChEBI3935
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3935.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3935.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3935.sdf