CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191267 (105104)

Formula C₁₉H₁₄O₇

MW 354.32

InChIKey VVRUNWFPOWIBDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 3.015

PSA 87.36

MR 92.452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.15405

PM7_Total_Energy_ev -4587.38966

PM7_Electronic_Energy_ev -34726.57303

PM7_Dipole_Debye 4.9803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 327.3

PM7_COSMO_Volue_cubic_ang 373.28

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 3.066848359588595

OPENEYE_Name (3~{S},7~{R})-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,4,9,11,14,16,18-heptaen-13-one

SMILES c1cc(c2c(c1O)c(=O)c3c(o2)c4c(cc3OC)OC5C4C=CO5)OC

Canonical_SMILES COc1ccc(c2c1oc1c3c(O[C@@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O

InChI 1/C19H14O7/c1-22-10-4-3-9(20)14-16(21)15-11(23-2)7-12-13(18(15)26-17(10)14)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3

InChI_3D 1S/C19H14O7/c1-22-10-4-3-9(20)14-16(21)15-11(23-2)7-12-13(18(15)26-17(10)14)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3/t8-,19+/m0/s1

AuxInfo 1/0/N:18,19,1,2,13,14,3,16,10,11,12,7,6,5,4,15,9,8,17,24,20,25,26,23,22,21/rA:40cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;d3s6;s4d6;s5;s1d5;s2d9;s3d4;;d13;s4s5;s6s13;s16;;;d15;s8s9;s7s17;s14s17;s10;s11s18;s12s19;s1;s2;s3;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s24;/rC:;-.5,.866,0;4.5,2.5981,0;3,1.732,0;1.5,.866,0;3,3.4641,0;4,3.4641,0;2.5,2.5981,0;1,1.7321,0;1,0,0;0,1.7321,0;4,1.732,0;1.882,5.0029,0;2.191,5.954,0;2.5,.866,0;2.691,4.4152,0;3.5,5.0029,0;-1.5,2.5981,0;5.5,.866,0;3,0,0;1.5,2.5981,0;4.309,4.4152,0;3.191,5.954,0;1.5,-.866,0;-.5,2.5981,0;4.5,.866,0;-.25,-.433,0;-1,.866,0;5,2.5981,0;1.4064,4.8484,0;1.8971,6.3585,0;2.2865,4.1213,0;3.9045,5.2968,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;5.5,1.366,0;6,.866,0;5.5,.366,0;2,-.866,0;

Duplicates ChEBI191267

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191267.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191267.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191267.sdf

Formula	C₁₉H₁₄O₇
MW	354.32
InChIKey	VVRUNWFPOWIBDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	3.015
PSA	87.36
MR	92.452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.15405
PM7_Total_Energy_ev	-4587.38966
PM7_Electronic_Energy_ev	-34726.57303
PM7_Dipole_Debye	4.9803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	327.3
PM7_COSMO_Volue_cubic_ang	373.28
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	3.066848359588595
OPENEYE_Name	(3~{S},7~{R})-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,4,9,11,14,16,18-heptaen-13-one
SMILES	c1cc(c2c(c1O)c(=O)c3c(o2)c4c(cc3OC)OC5C4C=CO5)OC
Canonical_SMILES	COc1ccc(c2c1oc1c3c(O[C@@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O
InChI	1/C19H14O7/c1-22-10-4-3-9(20)14-16(21)15-11(23-2)7-12-13(18(15)26-17(10)14)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3
InChI_3D	1S/C19H14O7/c1-22-10-4-3-9(20)14-16(21)15-11(23-2)7-12-13(18(15)26-17(10)14)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3/t8-,19+/m0/s1
AuxInfo	1/0/N:18,19,1,2,13,14,3,16,10,11,12,7,6,5,4,15,9,8,17,24,20,25,26,23,22,21/rA:40cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;d3s6;s4d6;s5;s1d5;s2d9;s3d4;;d13;s4s5;s6s13;s16;;;d15;s8s9;s7s17;s14s17;s10;s11s18;s12s19;s1;s2;s3;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s24;/rC:;-.5,.866,0;4.5,2.5981,0;3,1.732,0;1.5,.866,0;3,3.4641,0;4,3.4641,0;2.5,2.5981,0;1,1.7321,0;1,0,0;0,1.7321,0;4,1.732,0;1.882,5.0029,0;2.191,5.954,0;2.5,.866,0;2.691,4.4152,0;3.5,5.0029,0;-1.5,2.5981,0;5.5,.866,0;3,0,0;1.5,2.5981,0;4.309,4.4152,0;3.191,5.954,0;1.5,-.866,0;-.5,2.5981,0;4.5,.866,0;-.25,-.433,0;-1,.866,0;5,2.5981,0;1.4064,4.8484,0;1.8971,6.3585,0;2.2865,4.1213,0;3.9045,5.2968,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;5.5,1.366,0;6,.866,0;5.5,.366,0;2,-.866,0;
Duplicates	ChEBI191267
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191267.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191267.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191267.sdf