CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188008 (2529949)

Formula C₂₁H₁₈N₂O₄

MW 362.38

InChIKey UHVUPZFAZCWRBL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 4.4774

PSA 84.06

MR 103.526

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.27765

PM7_Total_Energy_ev -4373.68575

PM7_Electronic_Energy_ev -32169.32802

PM7_Dipole_Debye 7.56266

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 387.56

PM7_COSMO_Volue_cubic_ang 424

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 3.164425596017815

OPENEYE_Name ~{N}-[(~{E})-(4-hydroxyphenyl)methyleneamino]-7,7-dimethyl-furo[2,3-f]chromene-2-carboxamide

SMILES c1cc2c(c3c1cc(o3)C(=O)NN=Cc4ccc(cc4)O)C=CC(O2)(C)C

Canonical_SMILES Oc1ccc(cc1)/C=N/NC(=O)c1cc2c(o1)c1C=CC(Oc1cc2)(C)C

InChI 1/C21H18N2O4/c1-21(2)10-9-16-17(27-21)8-5-14-11-18(26-19(14)16)20(25)23-22-12-13-3-6-15(24)7-4-13/h3-12,24H,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H18N2O4/c1-21(2)10-9-16-17(27-21)8-5-14-11-18(26-19(14)16)20(25)23-22-12-13-3-6-15(24)7-4-13/h3-12,24H,1-2H3,(H,23,25)/b22-12+

AuxInfo 1/1/N:20,21,2,3,1,5,6,4,15,16,7,17,10,8,13,9,12,14,11,18,19,22,23,27,24,25,26/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1s7;;s2d3;d8s9;s4d9;s5d6;d7;s9;d15;s10;s14;s16;s19;s19;w17;s18s22;d18;s11s14;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s20;s21;s21;s21;s23;s27;/rC:3.4748,.0022,0;3.8311,7.7946,0;5.3309,6.9223,0;2.6038,-.4989,0;4.3365,8.6635,0;5.8363,7.7912,0;4.224,1.6775,0;3.4726,1.0054,0;1.7358,1.0056,0;4.3309,6.9284,0;2.6012,1.5124,0;1.7371,0,0;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;4.3253,5.1964,0;3.8226,4.3319,0;5.3198,3.4611,0;2.814,2.4976,0;.8679,-.4978,0;5.8444,9.5306,0;3.9079,-.2477,0;3.3311,7.7955,0;5.5789,6.4881,0;2.6037,-.9989,0;4.0866,9.0966,0;6.3363,7.7881,0;4.7127,1.5719,0;.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;3.3226,4.3335,0;5.5958,9.9645,0;

Duplicates CHEMBL5188008

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188008.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188008.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188008.sdf

Formula	C₂₁H₁₈N₂O₄
MW	362.38
InChIKey	UHVUPZFAZCWRBL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	4.4774
PSA	84.06
MR	103.526
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.27765
PM7_Total_Energy_ev	-4373.68575
PM7_Electronic_Energy_ev	-32169.32802
PM7_Dipole_Debye	7.56266
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	387.56
PM7_COSMO_Volue_cubic_ang	424
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	3.164425596017815
OPENEYE_Name	~{N}-[(~{E})-(4-hydroxyphenyl)methyleneamino]-7,7-dimethyl-furo[2,3-f]chromene-2-carboxamide
SMILES	c1cc2c(c3c1cc(o3)C(=O)NN=Cc4ccc(cc4)O)C=CC(O2)(C)C
Canonical_SMILES	Oc1ccc(cc1)/C=N/NC(=O)c1cc2c(o1)c1C=CC(Oc1cc2)(C)C
InChI	1/C21H18N2O4/c1-21(2)10-9-16-17(27-21)8-5-14-11-18(26-19(14)16)20(25)23-22-12-13-3-6-15(24)7-4-13/h3-12,24H,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H18N2O4/c1-21(2)10-9-16-17(27-21)8-5-14-11-18(26-19(14)16)20(25)23-22-12-13-3-6-15(24)7-4-13/h3-12,24H,1-2H3,(H,23,25)/b22-12+
AuxInfo	1/1/N:20,21,2,3,1,5,6,4,15,16,7,17,10,8,13,9,12,14,11,18,19,22,23,27,24,25,26/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1s7;;s2d3;d8s9;s4d9;s5d6;d7;s9;d15;s10;s14;s16;s19;s19;w17;s18s22;d18;s11s14;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s20;s21;s21;s21;s23;s27;/rC:3.4748,.0022,0;3.8311,7.7946,0;5.3309,6.9223,0;2.6038,-.4989,0;4.3365,8.6635,0;5.8363,7.7912,0;4.224,1.6775,0;3.4726,1.0054,0;1.7358,1.0056,0;4.3309,6.9284,0;2.6012,1.5124,0;1.7371,0,0;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;4.3253,5.1964,0;3.8226,4.3319,0;5.3198,3.4611,0;2.814,2.4976,0;.8679,-.4978,0;5.8444,9.5306,0;3.9079,-.2477,0;3.3311,7.7955,0;5.5789,6.4881,0;2.6037,-.9989,0;4.0866,9.0966,0;6.3363,7.7881,0;4.7127,1.5719,0;.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;3.3226,4.3335,0;5.5958,9.9645,0;
Duplicates	CHEMBL5188008
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188008.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188008.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188008.sdf