CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192204_t0 (2534573)

Formula C₂₂H₁₉N₃O₇

MW 437.41

InChIKey VZIGFEKNIOHVHO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.8088

PSA 142.95

MR 117.26

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.28359

PM7_Total_Energy_ev -5578.59704

PM7_Electronic_Energy_ev -43058.01221

PM7_Dipole_Debye 6.85882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 442.99

PM7_COSMO_Volue_cubic_ang 485.19

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 3.467932918805106

OPENEYE_Name ~{N}-[(~{E})-(4-hydroxy-3-methoxy-5-nitro-phenyl)methyleneamino]-7,7-dimethyl-furo[2,3-f]chromene-2-carboxamide

SMILES c1cc2c(c3c1cc(o3)C(=O)NN=Cc4cc(c(c(c4)OC)O)[N+](=O)[O-])C=CC(O2)(C)C

Canonical_SMILES COc1cc(/C=N/NC(=O)c2cc3c(o2)c2C=CC(Oc2cc3)(C)C)cc(c1O)[N](=O)O

InChI 1/C22H19N3O7/c1-22(2)7-6-14-16(32-22)5-4-13-10-18(31-20(13)14)21(27)24-23-11-12-8-15(25(28)29)19(26)17(9-12)30-3/h4-11,26H,1-3H3,(H,24,27)/f/h24H

InChI_3D 1S/C22H20N3O7/c1-22(2)7-6-14-16(32-22)5-4-13-10-18(31-20(13)14)21(27)24-23-11-12-8-15(25(28)29)19(26)17(9-12)30-3/h4-11,26H,1-3H3,(H,24,27)(H,28,29)/b23-11+

AuxInfo 1/1/N:20,21,22,1,2,15,16,4,5,3,17,8,6,7,9,11,12,14,13,10,18,19,23,24,25,31,27,26,28,32,29,30/E:(1,2)(28,29)/F:m/E:m/CRV:25.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1s3;;d4s5;s4;d6s7;s2d7;d5;d9s12;d3;s7;d15;s8;s14;s16;s19;s19;;w17;s18s23;s9;s25;d18;d25;s10s14;s11s19;s13;s12s22;s1;s2;s3;s4;s5;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s31;/rC:3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;3.8311,7.7946,0;5.3309,6.9223,0;3.4726,1.0054,0;1.7358,1.0056,0;4.3309,6.9284,0;4.3365,8.6635,0;2.6012,1.5124,0;1.7371,0,0;5.8363,7.7912,0;5.3417,8.6662,0;3.817,2.5999,0;.8679,1.5134,0;0,1.0056,0;3.8281,6.064,0;4.3198,3.4643,0;;-.5954,-1.6456,0;-1.7237,.3023,0;7.3309,6.916,0;4.3253,5.1964,0;3.8226,4.3319,0;3.8367,9.5297,0;2.8367,9.5299,0;5.3198,3.4611,0;4.337,10.3956,0;2.814,2.4976,0;.8679,-.4978,0;5.8444,9.5306,0;6.8363,7.7851,0;3.9079,-.2477,0;2.6037,-.9989,0;4.7127,1.5719,0;3.3311,7.7955,0;5.5789,6.4881,0;.8679,2.0134,0;-.4337,1.2543,0;3.3281,6.0656,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-.7655,-2.1158,0;-1.8101,-.1902,0;-2.2162,.3886,0;-1.6373,.7947,0;6.8964,6.6686,0;7.7655,7.1633,0;7.5782,6.4814,0;3.3226,4.3335,0;5.5958,9.9645,0;

Duplicates CHEMBL5192204_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192204_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192204_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192204_t0.sdf

Formula	C₂₂H₁₉N₃O₇
MW	437.41
InChIKey	VZIGFEKNIOHVHO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.8088
PSA	142.95
MR	117.26
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.28359
PM7_Total_Energy_ev	-5578.59704
PM7_Electronic_Energy_ev	-43058.01221
PM7_Dipole_Debye	6.85882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	442.99
PM7_COSMO_Volue_cubic_ang	485.19
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	3.467932918805106
OPENEYE_Name	~{N}-[(~{E})-(4-hydroxy-3-methoxy-5-nitro-phenyl)methyleneamino]-7,7-dimethyl-furo[2,3-f]chromene-2-carboxamide
SMILES	c1cc2c(c3c1cc(o3)C(=O)NN=Cc4cc(c(c(c4)OC)O)[N+](=O)[O-])C=CC(O2)(C)C
Canonical_SMILES	COc1cc(/C=N/NC(=O)c2cc3c(o2)c2C=CC(Oc2cc3)(C)C)cc(c1O)[N](=O)O
InChI	1/C22H19N3O7/c1-22(2)7-6-14-16(32-22)5-4-13-10-18(31-20(13)14)21(27)24-23-11-12-8-15(25(28)29)19(26)17(9-12)30-3/h4-11,26H,1-3H3,(H,24,27)/f/h24H
InChI_3D	1S/C22H20N3O7/c1-22(2)7-6-14-16(32-22)5-4-13-10-18(31-20(13)14)21(27)24-23-11-12-8-15(25(28)29)19(26)17(9-12)30-3/h4-11,26H,1-3H3,(H,24,27)(H,28,29)/b23-11+
AuxInfo	1/1/N:20,21,22,1,2,15,16,4,5,3,17,8,6,7,9,11,12,14,13,10,18,19,23,24,25,31,27,26,28,32,29,30/E:(1,2)(28,29)/F:m/E:m/CRV:25.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1s3;;d4s5;s4;d6s7;s2d7;d5;d9s12;d3;s7;d15;s8;s14;s16;s19;s19;;w17;s18s23;s9;s25;d18;d25;s10s14;s11s19;s13;s12s22;s1;s2;s3;s4;s5;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s31;/rC:3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;3.8311,7.7946,0;5.3309,6.9223,0;3.4726,1.0054,0;1.7358,1.0056,0;4.3309,6.9284,0;4.3365,8.6635,0;2.6012,1.5124,0;1.7371,0,0;5.8363,7.7912,0;5.3417,8.6662,0;3.817,2.5999,0;.8679,1.5134,0;0,1.0056,0;3.8281,6.064,0;4.3198,3.4643,0;;-.5954,-1.6456,0;-1.7237,.3023,0;7.3309,6.916,0;4.3253,5.1964,0;3.8226,4.3319,0;3.8367,9.5297,0;2.8367,9.5299,0;5.3198,3.4611,0;4.337,10.3956,0;2.814,2.4976,0;.8679,-.4978,0;5.8444,9.5306,0;6.8363,7.7851,0;3.9079,-.2477,0;2.6037,-.9989,0;4.7127,1.5719,0;3.3311,7.7955,0;5.5789,6.4881,0;.8679,2.0134,0;-.4337,1.2543,0;3.3281,6.0656,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-.7655,-2.1158,0;-1.8101,-.1902,0;-2.2162,.3886,0;-1.6373,.7947,0;6.8964,6.6686,0;7.7655,7.1633,0;7.5782,6.4814,0;3.3226,4.3335,0;5.5958,9.9645,0;
Duplicates	CHEMBL5192204_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192204_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192204_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192204_t0.sdf