CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182842_s0 (97787)

Formula C₁₅H₂₂O₅

MW 282.34

InChIKey MWDNWQAVYQDZQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.7262

PSA 86.99

MR 71.9514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.90601

PM7_Total_Energy_ev -3616.51633

PM7_Electronic_Energy_ev -27207.72774

PM7_Dipole_Debye 4.49971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.373

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 283.18

PM7_COSMO_Volue_cubic_ang 338.13

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 10.373

PM7_Energy_Gap_ev 9.633

PM7_Global_Hardness_ev 4.8165

PM7_Global_Softness_ev 0.2076196408180214

PM7_Chemical_Potential_ev -5.5565

PM7_Electronigativity_ev 5.5565

PM7_Back_Donation_Energy_ev -1.204125

PM7_Electrophilicity_ev 3.205096257655974

OPENEYE_Name (1~{S},5~{R},5~{a}~{R},8~{a}~{R},9~{S})-1,5,9-trihydroxy-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(C(C3CC(CC3C(C1)(C)O)(C)C)O)C(OC2=O)O

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

InChI 1/C15H22O5/c1-14(2)4-7-9(6-14)15(3,19)5-8-10(11(7)16)13(18)20-12(8)17/h7,9,11,13,16,18-19H,4-6H2,1-3H3

InChI_3D 1S/C15H22O5/c1-14(2)4-7-9(6-14)15(3,19)5-8-10(11(7)16)13(18)20-12(8)17/h7,9,11,13,16,18-19H,4-6H2,1-3H3/t7-,9-,11+,13+,15-/m1/s1

AuxInfo 1/0/N:13,14,15,5,4,6,9,1,10,2,7,3,8,11,12,18,16,19,20,17/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;;;s2;s2;s5s7;s6s9;s5s6;s4s10;s11;s11;s12;d3;s3s8;s7;s8;s12;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;s20;/rC:-3.6654,.8119,0;-3.4364,-.1697,0;-4.6697,.8976,0;-3.0402,1.5998,0;-.7527,-.6713,0;-.4059,.923,0;-2.5269,-.5993,0;-4.2993,-.6907,0;-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;-3.6957,-1.488,0;-1.1417,2.0401,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-.3827,-1.0076,0;-1.0485,-1.0744,0;-.5075,1.4126,0;.0703,1.0753,0;-2.8365,-.9919,0;-4.6642,-1.0325,0;-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;-3.8901,-1.9487,0;-1.1071,2.5389,0;

Duplicates ChEBI182842_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182842_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182842_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182842_s0.sdf

Formula	C₁₅H₂₂O₅
MW	282.34
InChIKey	MWDNWQAVYQDZQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.7262
PSA	86.99
MR	71.9514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.90601
PM7_Total_Energy_ev	-3616.51633
PM7_Electronic_Energy_ev	-27207.72774
PM7_Dipole_Debye	4.49971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.373
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	283.18
PM7_COSMO_Volue_cubic_ang	338.13
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	10.373
PM7_Energy_Gap_ev	9.633
PM7_Global_Hardness_ev	4.8165
PM7_Global_Softness_ev	0.2076196408180214
PM7_Chemical_Potential_ev	-5.5565
PM7_Electronigativity_ev	5.5565
PM7_Back_Donation_Energy_ev	-1.204125
PM7_Electrophilicity_ev	3.205096257655974
OPENEYE_Name	(1~{S},5~{R},5~{a}~{R},8~{a}~{R},9~{S})-1,5,9-trihydroxy-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(C(C3CC(CC3C(C1)(C)O)(C)C)O)C(OC2=O)O
Canonical_SMILES	O[C@H]1OC(=O)C2=C1[C@@H](O)[C@@H]1CC(C[C@H]1[C@](C2)(C)O)(C)C
InChI	1/C15H22O5/c1-14(2)4-7-9(6-14)15(3,19)5-8-10(11(7)16)13(18)20-12(8)17/h7,9,11,13,16,18-19H,4-6H2,1-3H3
InChI_3D	1S/C15H22O5/c1-14(2)4-7-9(6-14)15(3,19)5-8-10(11(7)16)13(18)20-12(8)17/h7,9,11,13,16,18-19H,4-6H2,1-3H3/t7-,9-,11+,13+,15-/m1/s1
AuxInfo	1/0/N:13,14,15,5,4,6,9,1,10,2,7,3,8,11,12,18,16,19,20,17/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;;;s2;s2;s5s7;s6s9;s5s6;s4s10;s11;s11;s12;d3;s3s8;s7;s8;s12;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;s20;/rC:-3.6654,.8119,0;-3.4364,-.1697,0;-4.6697,.8976,0;-3.0402,1.5998,0;-.7527,-.6713,0;-.4059,.923,0;-2.5269,-.5993,0;-4.2993,-.6907,0;-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;-3.6957,-1.488,0;-1.1417,2.0401,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-.3827,-1.0076,0;-1.0485,-1.0744,0;-.5075,1.4126,0;.0703,1.0753,0;-2.8365,-.9919,0;-4.6642,-1.0325,0;-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;-3.8901,-1.9487,0;-1.1071,2.5389,0;
Duplicates	ChEBI182842_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182842_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182842_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182842_s0.sdf