CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5635 (2407)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey ZVLOPMNVFLSSAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.2463

PSA 63.6

MR 69.3158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.11272

PM7_Total_Energy_ev -3265.61554

PM7_Electronic_Energy_ev -23872.06853

PM7_Dipole_Debye 4.15853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.294

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 258.03

PM7_COSMO_Volue_cubic_ang 313.96

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 10.294

PM7_Energy_Gap_ev 9.756

PM7_Global_Hardness_ev 4.878

PM7_Global_Softness_ev 0.2050020500205002

PM7_Chemical_Potential_ev -5.416

PM7_Electronigativity_ev 5.416

PM7_Back_Donation_Energy_ev -1.2195

PM7_Electrophilicity_ev 3.006668306683067

OPENEYE_Name (3~{a}~{R},5~{R},5~{a}~{R},8~{a}~{R},9~{S},9~{a}~{S})-9-hydroxy-5,8~{a}-dimethyl-1-methylene-3~{a},4,5,5~{a},9,9~{a}-hexahydroazuleno[6,7-b]furan-2,8-dione

SMILES C1=CC2C(CC3C(C(=C)C(=O)O3)C(C2(C1=O)C)O)C

Canonical_SMILES C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C

InChI 1/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3

InChI_3D 1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1

AuxInfo 1/0/N:14,6,15,2,1,7,10,3,8,11,4,9,12,5,13,16,19,17,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;s2;s3;s7s8;s7s9;s9;s4s8s12;s10;s13;d4;d5;s5s11;s12;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;/rC:;-.4059,.923,0;-4.2993,-.6907,0;-.7527,-.6713,0;-5.0616,-.0312,0;-4.3842,-1.6871,0;-3.0402,1.5998,0;-1.4092,.8224,0;-3.4364,-.1697,0;-2.0402,1.6011,0;-3.6654,.8119,0;-2.5269,-.5993,0;-1.6236,-.1629,0;-2.4355,3.3059,0;-.1123,-1.0452,0;-.6529,-1.6663,0;-6.0355,-.2583,0;-4.6697,.8976,0;-1.9008,-1.379,0;.4886,-.1062,0;-.1539,1.3548,0;-3.974,-1.973,0;-4.8369,-1.8994,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-1.8956,.7068,0;-3.0474,.1444,0;-1.5909,1.8206,0;-3.9926,.4338,0;-2.8365,-.9919,0;-1.9485,3.4188,0;-2.9226,3.1929,0;-2.5485,3.7929,0;.1398,-.6134,0;-.3643,-1.477,0;.3195,-1.2972,0;-2.0819,-1.8451,0;

Duplicates ChEBI5635;ChEBI6915;ChEBI69336

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5635.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5635.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5635.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	ZVLOPMNVFLSSAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.2463
PSA	63.6
MR	69.3158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.11272
PM7_Total_Energy_ev	-3265.61554
PM7_Electronic_Energy_ev	-23872.06853
PM7_Dipole_Debye	4.15853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.294
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	258.03
PM7_COSMO_Volue_cubic_ang	313.96
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	10.294
PM7_Energy_Gap_ev	9.756
PM7_Global_Hardness_ev	4.878
PM7_Global_Softness_ev	0.2050020500205002
PM7_Chemical_Potential_ev	-5.416
PM7_Electronigativity_ev	5.416
PM7_Back_Donation_Energy_ev	-1.2195
PM7_Electrophilicity_ev	3.006668306683067
OPENEYE_Name	(3~{a}~{R},5~{R},5~{a}~{R},8~{a}~{R},9~{S},9~{a}~{S})-9-hydroxy-5,8~{a}-dimethyl-1-methylene-3~{a},4,5,5~{a},9,9~{a}-hexahydroazuleno[6,7-b]furan-2,8-dione
SMILES	C1=CC2C(CC3C(C(=C)C(=O)O3)C(C2(C1=O)C)O)C
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C
InChI	1/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3
InChI_3D	1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1
AuxInfo	1/0/N:14,6,15,2,1,7,10,3,8,11,4,9,12,5,13,16,19,17,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;s2;s3;s7s8;s7s9;s9;s4s8s12;s10;s13;d4;d5;s5s11;s12;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;/rC:;-.4059,.923,0;-4.2993,-.6907,0;-.7527,-.6713,0;-5.0616,-.0312,0;-4.3842,-1.6871,0;-3.0402,1.5998,0;-1.4092,.8224,0;-3.4364,-.1697,0;-2.0402,1.6011,0;-3.6654,.8119,0;-2.5269,-.5993,0;-1.6236,-.1629,0;-2.4355,3.3059,0;-.1123,-1.0452,0;-.6529,-1.6663,0;-6.0355,-.2583,0;-4.6697,.8976,0;-1.9008,-1.379,0;.4886,-.1062,0;-.1539,1.3548,0;-3.974,-1.973,0;-4.8369,-1.8994,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-1.8956,.7068,0;-3.0474,.1444,0;-1.5909,1.8206,0;-3.9926,.4338,0;-2.8365,-.9919,0;-1.9485,3.4188,0;-2.9226,3.1929,0;-2.5485,3.7929,0;.1398,-.6134,0;-.3643,-1.477,0;.3195,-1.2972,0;-2.0819,-1.8451,0;
Duplicates	ChEBI5635;ChEBI6915;ChEBI69336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5635.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5635.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5635.sdf