CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5095 (2146)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey RBLYUGWIFLXCPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

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 0.06

logP 1.1822

PSA 66.76

MR 70.5756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.54479

PM7_Total_Energy_ev -3293.28301

PM7_Electronic_Energy_ev -24002.78252

PM7_Dipole_Debye 7.88189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.947

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 271.41

PM7_COSMO_Volue_cubic_ang 324.46

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 9.947

PM7_Energy_Gap_ev 9.746

PM7_Global_Hardness_ev 4.873

PM7_Global_Softness_ev 0.20521239482864764

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.21825

PM7_Electrophilicity_ev 2.641645392981736

OPENEYE_Name (3~{a}~{R},5~{a}~{S},6~{S},8~{R},8~{a}~{R},9~{a}~{R})-6,8-dihydroxy-8-methyl-1,5-dimethylene-3~{a},4,5~{a},6,7,8~{a},9,9~{a}-octahydroazuleno[6,5-b]furan-2-one

SMILES C1(=C)C(=O)OC2C1CC3C(C(=C)C2)C(CC3(C)O)O

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

InChI 1/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h9-13,16,18H,1-2,4-6H2,3H3

InChI_3D 1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15-/m1/s1

AuxInfo 1/0/N:5,4,15,6,7,8,3,1,9,11,13,12,10,2,14,18,16,19,17/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;;;s1s7;s3;s7s10;s6s9;s8s10;s8s11;s14;d2;s2s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;s18;s19;/rC:.7623,-.6595,0;;3.0214,1.6323,0;.6774,-1.6559,0;3.4512,2.5352,0;2.0214,1.631,0;2.5347,-.5681,0;5.0616,.0312,0;1.6252,-.1385,0;3.6524,.8536,0;3.438,-.1317,0;1.3962,.8431,0;4.6557,.9542,0;4.3089,-.6401,0;5.0489,-1.3128,0;-.9739,-.2271,0;.3919,.9288,0;6.3225,1.4872,0;3.2735,-2.0509,0;1.0876,-1.9418,0;.2247,-1.8682,0;3.1676,2.9471,0;3.9496,2.5749,0;1.5705,1.847,0;2.1318,2.1186,0;2.8477,-.958,0;2.2251,-.9607,0;5.4958,.2792,0;5.3536,-.3747,0;2.0142,.1756,0;3.166,.738,0;3.8957,.0695,0;1.069,.465,0;4.5541,1.4438,0;5.3852,-.9428,0;4.7125,-1.6827,0;5.4188,-1.6491,0;6.4288,1.9758,0;3.4747,-2.5087,0;

Duplicates ChEBI5095

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5095.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5095.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5095.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	RBLYUGWIFLXCPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
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	0.06
logP	1.1822
PSA	66.76
MR	70.5756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.54479
PM7_Total_Energy_ev	-3293.28301
PM7_Electronic_Energy_ev	-24002.78252
PM7_Dipole_Debye	7.88189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.947
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	271.41
PM7_COSMO_Volue_cubic_ang	324.46
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	9.947
PM7_Energy_Gap_ev	9.746
PM7_Global_Hardness_ev	4.873
PM7_Global_Softness_ev	0.20521239482864764
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.21825
PM7_Electrophilicity_ev	2.641645392981736
OPENEYE_Name	(3~{a}~{R},5~{a}~{S},6~{S},8~{R},8~{a}~{R},9~{a}~{R})-6,8-dihydroxy-8-methyl-1,5-dimethylene-3~{a},4,5~{a},6,7,8~{a},9,9~{a}-octahydroazuleno[6,5-b]furan-2-one
SMILES	C1(=C)C(=O)OC2C1CC3C(C(=C)C2)C(CC3(C)O)O
Canonical_SMILES	C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O
InChI	1/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h9-13,16,18H,1-2,4-6H2,3H3
InChI_3D	1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15-/m1/s1
AuxInfo	1/0/N:5,4,15,6,7,8,3,1,9,11,13,12,10,2,14,18,16,19,17/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;;;s1s7;s3;s7s10;s6s9;s8s10;s8s11;s14;d2;s2s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;s18;s19;/rC:.7623,-.6595,0;;3.0214,1.6323,0;.6774,-1.6559,0;3.4512,2.5352,0;2.0214,1.631,0;2.5347,-.5681,0;5.0616,.0312,0;1.6252,-.1385,0;3.6524,.8536,0;3.438,-.1317,0;1.3962,.8431,0;4.6557,.9542,0;4.3089,-.6401,0;5.0489,-1.3128,0;-.9739,-.2271,0;.3919,.9288,0;6.3225,1.4872,0;3.2735,-2.0509,0;1.0876,-1.9418,0;.2247,-1.8682,0;3.1676,2.9471,0;3.9496,2.5749,0;1.5705,1.847,0;2.1318,2.1186,0;2.8477,-.958,0;2.2251,-.9607,0;5.4958,.2792,0;5.3536,-.3747,0;2.0142,.1756,0;3.166,.738,0;3.8957,.0695,0;1.069,.465,0;4.5541,1.4438,0;5.3852,-.9428,0;4.7125,-1.6827,0;5.4188,-1.6491,0;6.4288,1.9758,0;3.4747,-2.5087,0;
Duplicates	ChEBI5095
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5095.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5095.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5095.sdf