CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193340 (2535829)

Formula C₂₉H₃₁NO₉

MW 537.57

InChIKey GPXPHLOLOBMXRM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.63

logP 5.401

PSA 99.34

MR 145.251

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.16514

PM7_Total_Energy_ev -6819.64756

PM7_Electronic_Energy_ev -66769.79804

PM7_Dipole_Debye 5.713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.403

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 508.82

PM7_COSMO_Volue_cubic_ang 636.63

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.403

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 2.5950672966047406

OPENEYE_Name (~{Z})-2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-~{N}-(3,4,5-trimethoxyphenyl)chromen-4-imine

SMILES c1cc(c(cc1c2c(c(=Nc3cc(c(c(c3)OC)OC)OC)c4c(o2)cc(cc4OC)OC)OC)OC)OC

Canonical_SMILES COc1cc(OC)c2c(c1)oc(c(/c/2=Nc1cc(OC)c(c(c1)OC)OC)OC)c1ccc(c(c1)OC)OC

InChI 1/C29H31NO9/c1-31-18-14-21(34-4)25-22(15-18)39-27(16-9-10-19(32-2)20(11-16)33-3)29(38-8)26(25)30-17-12-23(35-5)28(37-7)24(13-17)36-6/h9-15H,1-8H3

InChI_3D 1S/C29H31NO9/c1-31-18-14-21(34-4)25-22(15-18)39-27(16-9-10-19(32-2)20(11-16)33-3)29(38-8)26(25)30-17-12-23(35-5)28(37-7)24(13-17)36-6/h9-15H,1-8H3/b30-26-

AuxInfo 1/0/N:26,22,23,27,24,25,28,29,1,2,3,4,5,7,6,8,10,16,12,13,17,11,14,15,9,20,19,18,21,30,36,32,33,37,34,35,38,39,31/E:(5,6)(12,13)(23,24)(35,36)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;;d4s5;d6s9;s2;s3d12;s4;d5;s6d7;s7d9;d14s15;s8;s9;d19s20;;;;;;;;;s10w20;s11s19;s12s22;s13s23;s14s24;s15s25;s16s26;s17s27;s18s28;s21s29;s1;s2;s3;s4;s5;s6;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:4.9988,2.8749,0;5.8638,3.3766,0;5.8651,1.3715,0;4.1073,-3.3824,0;4.979,-1.8822,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;4.113,-2.3824,0;1.7374,1.0057,0;6.7339,2.8733,0;6.7389,1.8681,0;4.9765,-3.8874,0;5.8481,-2.3872,0;0,1.0057,0;.868,-.4978,0;5.8513,-3.3923,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.5968,4.3751,0;8.471,1.8666,0;4.1019,-5.3824,0;7.5802,-2.3869,0;-1.732,1.0005,0;.0012,-1.9973,0;6.7132,-4.8947,0;5.2081,-.0082,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.5989,3.3751,0;7.6045,1.3674,0;4.9708,-4.8874,0;6.714,-1.887,0;-.8675,1.5031,0;.8675,-1.4978,0;6.7159,-3.8947,0;4.3408,-.5059,0;4.566,3.1253,0;5.8635,3.8766,0;5.8632,.8715,0;3.6733,-3.6306,0;4.9796,-1.3822,0;.8678,2.0138,0;-.4327,-.2506,0;7.0968,4.374,0;8.0968,4.3761,0;7.5958,4.8751,0;8.2214,2.2998,0;8.7206,1.4334,0;8.9042,2.1162,0;3.8544,-4.948,0;3.6675,-5.6299,0;4.3494,-5.8168,0;7.8301,-1.9538,0;7.3302,-2.8199,0;8.0132,-2.6368,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;6.2132,-4.8933,0;7.2132,-4.8961,0;6.7118,-5.3947,0;4.9593,.4254,0;5.457,-.4419,0;5.6418,.2406,0;

Duplicates CHEMBL5193340

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193340.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193340.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193340.sdf

Formula	C₂₉H₃₁NO₉
MW	537.57
InChIKey	GPXPHLOLOBMXRM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.63
logP	5.401
PSA	99.34
MR	145.251
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.16514
PM7_Total_Energy_ev	-6819.64756
PM7_Electronic_Energy_ev	-66769.79804
PM7_Dipole_Debye	5.713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.403
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	508.82
PM7_COSMO_Volue_cubic_ang	636.63
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.403
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	2.5950672966047406
OPENEYE_Name	(~{Z})-2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-~{N}-(3,4,5-trimethoxyphenyl)chromen-4-imine
SMILES	c1cc(c(cc1c2c(c(=Nc3cc(c(c(c3)OC)OC)OC)c4c(o2)cc(cc4OC)OC)OC)OC)OC
Canonical_SMILES	COc1cc(OC)c2c(c1)oc(c(/c/2=Nc1cc(OC)c(c(c1)OC)OC)OC)c1ccc(c(c1)OC)OC
InChI	1/C29H31NO9/c1-31-18-14-21(34-4)25-22(15-18)39-27(16-9-10-19(32-2)20(11-16)33-3)29(38-8)26(25)30-17-12-23(35-5)28(37-7)24(13-17)36-6/h9-15H,1-8H3
InChI_3D	1S/C29H31NO9/c1-31-18-14-21(34-4)25-22(15-18)39-27(16-9-10-19(32-2)20(11-16)33-3)29(38-8)26(25)30-17-12-23(35-5)28(37-7)24(13-17)36-6/h9-15H,1-8H3/b30-26-
AuxInfo	1/0/N:26,22,23,27,24,25,28,29,1,2,3,4,5,7,6,8,10,16,12,13,17,11,14,15,9,20,19,18,21,30,36,32,33,37,34,35,38,39,31/E:(5,6)(12,13)(23,24)(35,36)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;;d4s5;d6s9;s2;s3d12;s4;d5;s6d7;s7d9;d14s15;s8;s9;d19s20;;;;;;;;;s10w20;s11s19;s12s22;s13s23;s14s24;s15s25;s16s26;s17s27;s18s28;s21s29;s1;s2;s3;s4;s5;s6;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:4.9988,2.8749,0;5.8638,3.3766,0;5.8651,1.3715,0;4.1073,-3.3824,0;4.979,-1.8822,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;4.113,-2.3824,0;1.7374,1.0057,0;6.7339,2.8733,0;6.7389,1.8681,0;4.9765,-3.8874,0;5.8481,-2.3872,0;0,1.0057,0;.868,-.4978,0;5.8513,-3.3923,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.5968,4.3751,0;8.471,1.8666,0;4.1019,-5.3824,0;7.5802,-2.3869,0;-1.732,1.0005,0;.0012,-1.9973,0;6.7132,-4.8947,0;5.2081,-.0082,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.5989,3.3751,0;7.6045,1.3674,0;4.9708,-4.8874,0;6.714,-1.887,0;-.8675,1.5031,0;.8675,-1.4978,0;6.7159,-3.8947,0;4.3408,-.5059,0;4.566,3.1253,0;5.8635,3.8766,0;5.8632,.8715,0;3.6733,-3.6306,0;4.9796,-1.3822,0;.8678,2.0138,0;-.4327,-.2506,0;7.0968,4.374,0;8.0968,4.3761,0;7.5958,4.8751,0;8.2214,2.2998,0;8.7206,1.4334,0;8.9042,2.1162,0;3.8544,-4.948,0;3.6675,-5.6299,0;4.3494,-5.8168,0;7.8301,-1.9538,0;7.3302,-2.8199,0;8.0132,-2.6368,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;6.2132,-4.8933,0;7.2132,-4.8961,0;6.7118,-5.3947,0;4.9593,.4254,0;5.457,-.4419,0;5.6418,.2406,0;
Duplicates	CHEMBL5193340
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193340.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193340.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193340.sdf