CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28283 (8130)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey BXXSHQYDJWZXPB-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 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.6668

PSA 40.46

MR 71.1066

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.69122

PM7_Total_Energy_ev -2757.13921

PM7_Electronic_Energy_ev -20838.39896

PM7_Dipole_Debye 1.79955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev 0.904

PM7_COSMO_Area_square_ang 265.15

PM7_COSMO_Volue_cubic_ang 319.4

PM7_Electron_Affinity_ev -0.904

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 10.447

PM7_Global_Hardness_ev 5.2235

PM7_Global_Softness_ev 0.19144251938355508

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -1.305875

PM7_Electrophilicity_ev 1.7859749449602758

OPENEYE_Name (1~{R},3~{R},4~{S},4~{a}~{R},6~{R})-6-isopropenyl-4,4~{a}-dimethyl-2,3,4,5,6,7-hexahydro-1~{H}-naphthalene-1,3-diol

SMILES C1=C2C(CC(C(C2(CC(C1)C(=C)C)C)C)O)O

Canonical_SMILES CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)[C@@H](C[C@H]2O)O

InChI 1/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3

InChI_3D 1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1

AuxInfo 1/0/N:3,13,14,15,5,1,6,7,4,10,9,2,11,8,12,17,16/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2s6;s4s5s7;;s6s10;s2s7s10;s4;s10;s12;s8;s11;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:.8679,-.4978,0;1.7371,0,0;-2.063,-.2419,0;-1.7228,.6985,0;;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;-2.3671,1.4633,0;1.9555,2.276,0;2.6037,.5089,0;3.7279,-1.8401,0;4.0722,2.6523,0;.8677,-.9978,0;-2.5553,-.3296,0;-1.7409,-.6243,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;.5458,1.8959,0;1.19,1.8959,0;2.2825,-.882,0;-.1728,1.4749,0;2.922,1.8959,0;3.966,.9214,0;-1.9847,1.7854,0;-2.7495,1.1412,0;-2.6892,1.8457,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;2.3553,.075,0;2.8521,.9428,0;3.0376,.2605,0;3.5566,-2.3099,0;4.5646,2.7391,0;

Duplicates ChEBI28283

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28283.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28283.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28283.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	BXXSHQYDJWZXPB-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	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.6668
PSA	40.46
MR	71.1066
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.69122
PM7_Total_Energy_ev	-2757.13921
PM7_Electronic_Energy_ev	-20838.39896
PM7_Dipole_Debye	1.79955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	0.904
PM7_COSMO_Area_square_ang	265.15
PM7_COSMO_Volue_cubic_ang	319.4
PM7_Electron_Affinity_ev	-0.904
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	10.447
PM7_Global_Hardness_ev	5.2235
PM7_Global_Softness_ev	0.19144251938355508
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-1.305875
PM7_Electrophilicity_ev	1.7859749449602758
OPENEYE_Name	(1~{R},3~{R},4~{S},4~{a}~{R},6~{R})-6-isopropenyl-4,4~{a}-dimethyl-2,3,4,5,6,7-hexahydro-1~{H}-naphthalene-1,3-diol
SMILES	C1=C2C(CC(C(C2(CC(C1)C(=C)C)C)C)O)O
Canonical_SMILES	CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)[C@@H](C[C@H]2O)O
InChI	1/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3
InChI_3D	1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1
AuxInfo	1/0/N:3,13,14,15,5,1,6,7,4,10,9,2,11,8,12,17,16/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2s6;s4s5s7;;s6s10;s2s7s10;s4;s10;s12;s8;s11;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:.8679,-.4978,0;1.7371,0,0;-2.063,-.2419,0;-1.7228,.6985,0;;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;-2.3671,1.4633,0;1.9555,2.276,0;2.6037,.5089,0;3.7279,-1.8401,0;4.0722,2.6523,0;.8677,-.9978,0;-2.5553,-.3296,0;-1.7409,-.6243,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;.5458,1.8959,0;1.19,1.8959,0;2.2825,-.882,0;-.1728,1.4749,0;2.922,1.8959,0;3.966,.9214,0;-1.9847,1.7854,0;-2.7495,1.1412,0;-2.6892,1.8457,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;2.3553,.075,0;2.8521,.9428,0;3.0376,.2605,0;3.5566,-2.3099,0;4.5646,2.7391,0;
Duplicates	ChEBI28283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28283.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28283.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28283.sdf