CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190833 (104716)

Formula C₁₈H₃₀O₄

MW 310.43

InChIKey GUVJPXABQYFWPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.0668

PSA 77.76

MR 87.1414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.67993

PM7_Total_Energy_ev -3797.80278

PM7_Electronic_Energy_ev -32294.03949

PM7_Dipole_Debye 2.88529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.194

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 319.84

PM7_COSMO_Volue_cubic_ang 401.11

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 10.194

PM7_Energy_Gap_ev 9.938

PM7_Global_Hardness_ev 4.969

PM7_Global_Softness_ev 0.2012477359629704

PM7_Chemical_Potential_ev -5.225

PM7_Electronigativity_ev 5.225

PM7_Back_Donation_Energy_ev -1.24225

PM7_Electrophilicity_ev 2.7470944858120347

OPENEYE_Name (~{E})-4-[(1~{R},2~{S},3~{S},4~{R},4~{a}~{S},8~{a}~{S})-2,3,4-trihydroxy-2,5,5,8~{a}-tetramethyl-decalin-1-yl]but-3-en-2-one

SMILES C(=CC1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C)C(=O)C

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

InChI 1/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3

InChI_3D 1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14+,15+,17-,18+/m1/s1

AuxInfo 1/0/N:14,16,17,15,18,4,1,2,6,5,3,7,9,8,10,12,11,13,19,20,21,22/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;s4;s2;;s8;s9;s5s7s8;s6s8;s7s10;s3;s11;s12;s12;s13;d3;s9;s10;s13;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:1.8097,3.7897,0;1.4712,2.8487,0;1.1639,4.5533,0;0,1.0057,0;.8679,1.5135,0;;2.6012,1.5124,0;1.7371,0,0;2.6038,-.4989,0;3.4748,.0022,0;1.7358,1.0057,0;.8679,-.4978,0;3.4735,1.0079,0;1.5024,5.4942,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;.1798,4.3759,0;3.7279,-1.8401,0;5.1981,.3067,0;4.4584,.8349,0;2.3017,3.8784,0;.9791,2.76,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;2.922,1.8959,0;1.3044,.2505,0;2.2825,-.882,0;3.6455,-.4677,0;1.0319,5.6635,0;1.9729,5.325,0;1.6716,5.9647,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;2.3744,-1.5191,0;1.6075,-2.1608,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;3.5566,-2.3099,0;5.5196,-.0762,0;4.7796,1.2181,0;

Duplicates ChEBI190833

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190833.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190833.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190833.sdf

Formula	C₁₈H₃₀O₄
MW	310.43
InChIKey	GUVJPXABQYFWPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.0668
PSA	77.76
MR	87.1414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.67993
PM7_Total_Energy_ev	-3797.80278
PM7_Electronic_Energy_ev	-32294.03949
PM7_Dipole_Debye	2.88529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.194
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	319.84
PM7_COSMO_Volue_cubic_ang	401.11
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	10.194
PM7_Energy_Gap_ev	9.938
PM7_Global_Hardness_ev	4.969
PM7_Global_Softness_ev	0.2012477359629704
PM7_Chemical_Potential_ev	-5.225
PM7_Electronigativity_ev	5.225
PM7_Back_Donation_Energy_ev	-1.24225
PM7_Electrophilicity_ev	2.7470944858120347
OPENEYE_Name	(~{E})-4-[(1~{R},2~{S},3~{S},4~{R},4~{a}~{S},8~{a}~{S})-2,3,4-trihydroxy-2,5,5,8~{a}-tetramethyl-decalin-1-yl]but-3-en-2-one
SMILES	C(=CC1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C)C(=O)C
Canonical_SMILES	CC(=O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CCCC2(C)C)O
InChI	1/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3
InChI_3D	1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14+,15+,17-,18+/m1/s1
AuxInfo	1/0/N:14,16,17,15,18,4,1,2,6,5,3,7,9,8,10,12,11,13,19,20,21,22/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;s4;s2;;s8;s9;s5s7s8;s6s8;s7s10;s3;s11;s12;s12;s13;d3;s9;s10;s13;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:1.8097,3.7897,0;1.4712,2.8487,0;1.1639,4.5533,0;0,1.0057,0;.8679,1.5135,0;;2.6012,1.5124,0;1.7371,0,0;2.6038,-.4989,0;3.4748,.0022,0;1.7358,1.0057,0;.8679,-.4978,0;3.4735,1.0079,0;1.5024,5.4942,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;.1798,4.3759,0;3.7279,-1.8401,0;5.1981,.3067,0;4.4584,.8349,0;2.3017,3.8784,0;.9791,2.76,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;2.922,1.8959,0;1.3044,.2505,0;2.2825,-.882,0;3.6455,-.4677,0;1.0319,5.6635,0;1.9729,5.325,0;1.6716,5.9647,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;2.3744,-1.5191,0;1.6075,-2.1608,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;3.5566,-2.3099,0;5.5196,-.0762,0;4.7796,1.2181,0;
Duplicates	ChEBI190833
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190833.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190833.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190833.sdf