CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181875_s0 (97254)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey UUZWMJQAEYBHAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.4078

PSA 66.76

MR 70.7896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.9665

PM7_Total_Energy_ev -3321.18651

PM7_Electronic_Energy_ev -25158.92989

PM7_Dipole_Debye 5.20176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.015

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 272.47

PM7_COSMO_Volue_cubic_ang 329.06

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 10.015

PM7_Energy_Gap_ev 9.8

PM7_Global_Hardness_ev 4.9

PM7_Global_Softness_ev 0.20408163265306123

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.225

PM7_Electrophilicity_ev 2.6697168367346937

OPENEYE_Name (5~{R},5~{a}~{R},8~{a}~{S},9~{S})-5,9-dihydroxy-5,7,7-trimethyl-4,5~{a},6,8,8~{a},9-hexahydro-1~{H}-azuleno[5,6-c]furan-3-one

SMILES C12=C(COC1=O)C(C3CC(CC3C(C2)(C)O)(C)C)O

Canonical_SMILES O[C@@H]1C2=C(C[C@@]([C@H]3[C@@H]1CC(C3)(C)C)(C)O)C(=O)OC2

InChI 1/C15H22O4/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,16,18H,4-7H2,1-3H3

InChI_3D 1S/C15H22O4/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,16,18H,4-7H2,1-3H3/t9-,11+,12-,15+/m0/s1

AuxInfo 1/0/N:13,14,15,6,4,7,5,1,9,2,10,8,3,11,12,18,16,19,17/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;;;s2;s6s8;s7s9;s6s7;s4s10;s11;s11;s12;d3;s3s5;s8;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:-3.6654,.8119,0;-3.4364,-.1697,0;-4.6697,.8976,0;-3.0402,1.5998,0;-4.2993,-.6907,0;-.7527,-.6713,0;-.4059,.923,0;-2.5269,-.5993,0;-1.6236,-.1629,0;-1.4092,.8224,0;;-2.0402,1.6011,0;1.5196,.868,0;.584,-.8118,0;-2.4355,3.3059,0;-5.1866,1.7537,0;-5.0616,-.0312,0;-1.9008,-1.379,0;-1.1417,2.0401,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-3.9975,-1.0894,0;-4.6642,-1.0325,0;-.3827,-1.0076,0;-1.0485,-1.0744,0;-.5075,1.4126,0;.0703,1.0753,0;-2.8365,-.9919,0;-2.0163,.1466,0;-1.0764,.4492,0;1.2716,1.3021,0;1.7676,.4338,0;1.9537,1.116,0;.9899,-.5198,0;.1781,-1.1038,0;.876,-1.2176,0;-2.9226,3.1929,0;-1.9485,3.4188,0;-2.5485,3.7929,0;-2.0819,-1.8451,0;-1.1071,2.5389,0;

Duplicates ChEBI181875_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181875_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181875_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181875_s0.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	UUZWMJQAEYBHAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.4078
PSA	66.76
MR	70.7896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.9665
PM7_Total_Energy_ev	-3321.18651
PM7_Electronic_Energy_ev	-25158.92989
PM7_Dipole_Debye	5.20176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.015
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	272.47
PM7_COSMO_Volue_cubic_ang	329.06
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	10.015
PM7_Energy_Gap_ev	9.8
PM7_Global_Hardness_ev	4.9
PM7_Global_Softness_ev	0.20408163265306123
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.225
PM7_Electrophilicity_ev	2.6697168367346937
OPENEYE_Name	(5~{R},5~{a}~{R},8~{a}~{S},9~{S})-5,9-dihydroxy-5,7,7-trimethyl-4,5~{a},6,8,8~{a},9-hexahydro-1~{H}-azuleno[5,6-c]furan-3-one
SMILES	C12=C(COC1=O)C(C3CC(CC3C(C2)(C)O)(C)C)O
Canonical_SMILES	O[C@@H]1C2=C(C[C@@]([C@H]3[C@@H]1CC(C3)(C)C)(C)O)C(=O)OC2
InChI	1/C15H22O4/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,16,18H,4-7H2,1-3H3
InChI_3D	1S/C15H22O4/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,16,18H,4-7H2,1-3H3/t9-,11+,12-,15+/m0/s1
AuxInfo	1/0/N:13,14,15,6,4,7,5,1,9,2,10,8,3,11,12,18,16,19,17/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;;;s2;s6s8;s7s9;s6s7;s4s10;s11;s11;s12;d3;s3s5;s8;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:-3.6654,.8119,0;-3.4364,-.1697,0;-4.6697,.8976,0;-3.0402,1.5998,0;-4.2993,-.6907,0;-.7527,-.6713,0;-.4059,.923,0;-2.5269,-.5993,0;-1.6236,-.1629,0;-1.4092,.8224,0;;-2.0402,1.6011,0;1.5196,.868,0;.584,-.8118,0;-2.4355,3.3059,0;-5.1866,1.7537,0;-5.0616,-.0312,0;-1.9008,-1.379,0;-1.1417,2.0401,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-3.9975,-1.0894,0;-4.6642,-1.0325,0;-.3827,-1.0076,0;-1.0485,-1.0744,0;-.5075,1.4126,0;.0703,1.0753,0;-2.8365,-.9919,0;-2.0163,.1466,0;-1.0764,.4492,0;1.2716,1.3021,0;1.7676,.4338,0;1.9537,1.116,0;.9899,-.5198,0;.1781,-1.1038,0;.876,-1.2176,0;-2.9226,3.1929,0;-1.9485,3.4188,0;-2.5485,3.7929,0;-2.0819,-1.8451,0;-1.1071,2.5389,0;
Duplicates	ChEBI181875_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181875_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181875_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181875_s0.sdf