CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101366 (1445)

Formula C₁₉H₂₂O₃

MW 298.38

InChIKey HVVNVOWDUAEUOW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.7647

PSA 35.53

MR 83.1685

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.1948

PM7_Total_Energy_ev -3516.41647

PM7_Electronic_Energy_ev -28439.06585

PM7_Dipole_Debye 6.33338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.782

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 299.16

PM7_COSMO_Volue_cubic_ang 360.35

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.782

PM7_Energy_Gap_ev 9.145

PM7_Global_Hardness_ev 4.5725

PM7_Global_Softness_ev 0.21869874248223073

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.143125

PM7_Electrophilicity_ev 2.967620585019136

OPENEYE_Name (2~{S},5~{S},6~{S},8~{R},10~{S})-6-methoxy-5-methyl-11-oxapentacyclo[8.6.1.1^{2,5}.0^{2,8}.0^{13,17}]octadeca-1(16),13(17),14-trien-12-one

SMILES c1cc2c3c(c1)C45CCC(C4)(C(CC5CC3OC2=O)OC)C

Canonical_SMILES CO[C@H]1C[C@@H]2C[C@@H]3OC(=O)c4c3c([C@]32C[C@]1(C)CC3)ccc4

InChI 1/C19H22O3/c1-18-6-7-19(10-18)11(9-15(18)21-2)8-14-16-12(17(20)22-14)4-3-5-13(16)19/h3-5,11,14-15H,6-10H2,1-2H3

InChI_3D 1S/C19H22O3/c1-18-6-7-19(10-18)11(9-15(18)21-2)8-14-16-12(17(20)22-14)4-3-5-13(16)19/h3-5,11,14-15H,6-10H2,1-2H3/t11-,14-,15-,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,9,8,10,11,12,14,4,5,13,15,6,7,17,16,20,22,21/rA:44cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;s8;;;;s6s10;s10s11;s11;s5s8s12s14;s9s12s15;s17;;d7;s7s13;s15s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1.7659,-4.1959,0;3.4945,-.7615,0;3.7024,.2167,0;3.4601,-2.2178,0;3.9954,-.5705,0;2.0933,.0475,0;2.717,-2.8869,0;3.2522,-1.2396,0;3.7875,.4076,0;2.5,-.866,0;2.8364,.7167,0;2.6285,1.6948,0;6.5358,.5036,0;1.4569,-5.147,0;2.717,-3.8869,0;5.5364,.4687,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;3.9918,-.8138,0;3.4945,-1.2615,0;3.9058,.6734,0;4.178,.0621,0;3.9237,-2.0305,0;3.7251,-2.6418,0;4.459,-.3832,0;4.2603,-.9945,0;1.6603,-.2025,0;1.7994,.452,0;3.1738,-3.0903,0;2.8807,-1.5742,0;3.8571,.9028,0;2.1394,1.5908,0;3.1176,1.7988,0;2.5245,2.1839,0;6.5532,.0039,0;6.5183,1.0033,0;7.0355,.5211,0;

Duplicates CHEMBL101366

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101366.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101366.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101366.sdf

Formula	C₁₉H₂₂O₃
MW	298.38
InChIKey	HVVNVOWDUAEUOW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.7647
PSA	35.53
MR	83.1685
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.1948
PM7_Total_Energy_ev	-3516.41647
PM7_Electronic_Energy_ev	-28439.06585
PM7_Dipole_Debye	6.33338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.782
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	299.16
PM7_COSMO_Volue_cubic_ang	360.35
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.782
PM7_Energy_Gap_ev	9.145
PM7_Global_Hardness_ev	4.5725
PM7_Global_Softness_ev	0.21869874248223073
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.143125
PM7_Electrophilicity_ev	2.967620585019136
OPENEYE_Name	(2~{S},5~{S},6~{S},8~{R},10~{S})-6-methoxy-5-methyl-11-oxapentacyclo[8.6.1.1^{2,5}.0^{2,8}.0^{13,17}]octadeca-1(16),13(17),14-trien-12-one
SMILES	c1cc2c3c(c1)C45CCC(C4)(C(CC5CC3OC2=O)OC)C
Canonical_SMILES	CO[C@H]1C[C@@H]2C[C@@H]3OC(=O)c4c3c([C@]32C[C@]1(C)CC3)ccc4
InChI	1/C19H22O3/c1-18-6-7-19(10-18)11(9-15(18)21-2)8-14-16-12(17(20)22-14)4-3-5-13(16)19/h3-5,11,14-15H,6-10H2,1-2H3
InChI_3D	1S/C19H22O3/c1-18-6-7-19(10-18)11(9-15(18)21-2)8-14-16-12(17(20)22-14)4-3-5-13(16)19/h3-5,11,14-15H,6-10H2,1-2H3/t11-,14-,15-,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,9,8,10,11,12,14,4,5,13,15,6,7,17,16,20,22,21/rA:44cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;s8;;;;s6s10;s10s11;s11;s5s8s12s14;s9s12s15;s17;;d7;s7s13;s15s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1.7659,-4.1959,0;3.4945,-.7615,0;3.7024,.2167,0;3.4601,-2.2178,0;3.9954,-.5705,0;2.0933,.0475,0;2.717,-2.8869,0;3.2522,-1.2396,0;3.7875,.4076,0;2.5,-.866,0;2.8364,.7167,0;2.6285,1.6948,0;6.5358,.5036,0;1.4569,-5.147,0;2.717,-3.8869,0;5.5364,.4687,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;3.9918,-.8138,0;3.4945,-1.2615,0;3.9058,.6734,0;4.178,.0621,0;3.9237,-2.0305,0;3.7251,-2.6418,0;4.459,-.3832,0;4.2603,-.9945,0;1.6603,-.2025,0;1.7994,.452,0;3.1738,-3.0903,0;2.8807,-1.5742,0;3.8571,.9028,0;2.1394,1.5908,0;3.1176,1.7988,0;2.5245,2.1839,0;6.5532,.0039,0;6.5183,1.0033,0;7.0355,.5211,0;
Duplicates	CHEMBL101366
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101366.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101366.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101366.sdf