CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198032 (2540937)

Formula C₂₁H₁₉N₃O₂

MW 345.4

InChIKey XCHRHAMVXXZGIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.2889

PSA 56.89

MR 104.223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.77759

PM7_Total_Energy_ev -3983.24284

PM7_Electronic_Energy_ev -32046.84664

PM7_Dipole_Debye 6.03046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 359.94

PM7_COSMO_Volue_cubic_ang 416.02

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 3.171896263042951

OPENEYE_Name 2-(3,4-dimethylphenyl)-5-ethyl-3-phenyl-pyrrolo[3,4-c]pyrazole-4,6-dione

SMILES c1ccc(cc1)c2c3c(nn2c4ccc(c(c4)C)C)C(=O)N(C3=O)CC

Canonical_SMILES CCn1c(=O)c2c(c1=O)nn(c2c1ccccc1)c1ccc(c(c1)C)C

InChI 1/C21H19N3O2/c1-4-23-20(25)17-18(21(23)26)22-24(16-11-10-13(2)14(3)12-16)19(17)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3

InChI_3D 1S/C21H19N3O2/c1-4-23-20(25)17-18(21(23)26)22-24(16-11-10-13(2)14(3)12-16)19(17)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3

AuxInfo 1/0/N:20,18,19,21,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,22,24,23,25,26/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;;s6;s8d11;s7d8;s9d10;s10;s10;s15;s11;s12;;s20;d15;s13s14s22;s16s17s21;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:-.5296,4.3911,0;.4471,4.1761,0;-1.2084,3.6567,0;.748,3.217,0;-.9075,2.6976,0;-2.504,.8928,0;-1.4989,.8826,0;-1.5164,-.8523,0;.0722,2.4729,0;1.544,.4845,0;-3.0102,.0303,0;-2.5215,-.8421,0;-.9999,.0101,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;-4.0102,.0404,0;-3.0315,-1.7024,0;5.084,-.0307,0;4.084,-.0256,0;.5797,-.8148,0;;3.084,-.0206,0;2.8074,1.7466,0;2.793,-1.7837,0;-.6793,4.8681,0;.7848,4.5447,0;-1.6962,3.7663,0;1.2363,3.1095,0;-1.2469,2.3304,0;-2.7503,1.3279,0;-1.2458,1.3139,0;-1.272,-1.2885,0;-4.0152,-.4596,0;-4.0052,.5404,0;-4.5102,.0454,0;-2.6014,-1.9573,0;-3.4616,-1.4474,0;-3.2864,-2.1325,0;5.0865,.4693,0;5.0815,-.5307,0;5.584,-.0332,0;4.0815,-.5256,0;4.0865,.4744,0;

Duplicates CHEMBL5198032

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198032.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198032.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198032.sdf

Formula	C₂₁H₁₉N₃O₂
MW	345.4
InChIKey	XCHRHAMVXXZGIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.2889
PSA	56.89
MR	104.223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.77759
PM7_Total_Energy_ev	-3983.24284
PM7_Electronic_Energy_ev	-32046.84664
PM7_Dipole_Debye	6.03046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	359.94
PM7_COSMO_Volue_cubic_ang	416.02
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	3.171896263042951
OPENEYE_Name	2-(3,4-dimethylphenyl)-5-ethyl-3-phenyl-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILES	c1ccc(cc1)c2c3c(nn2c4ccc(c(c4)C)C)C(=O)N(C3=O)CC
Canonical_SMILES	CCn1c(=O)c2c(c1=O)nn(c2c1ccccc1)c1ccc(c(c1)C)C
InChI	1/C21H19N3O2/c1-4-23-20(25)17-18(21(23)26)22-24(16-11-10-13(2)14(3)12-16)19(17)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3
InChI_3D	1S/C21H19N3O2/c1-4-23-20(25)17-18(21(23)26)22-24(16-11-10-13(2)14(3)12-16)19(17)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3
AuxInfo	1/0/N:20,18,19,21,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,22,24,23,25,26/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;;s6;s8d11;s7d8;s9d10;s10;s10;s15;s11;s12;;s20;d15;s13s14s22;s16s17s21;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:-.5296,4.3911,0;.4471,4.1761,0;-1.2084,3.6567,0;.748,3.217,0;-.9075,2.6976,0;-2.504,.8928,0;-1.4989,.8826,0;-1.5164,-.8523,0;.0722,2.4729,0;1.544,.4845,0;-3.0102,.0303,0;-2.5215,-.8421,0;-.9999,.0101,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;-4.0102,.0404,0;-3.0315,-1.7024,0;5.084,-.0307,0;4.084,-.0256,0;.5797,-.8148,0;;3.084,-.0206,0;2.8074,1.7466,0;2.793,-1.7837,0;-.6793,4.8681,0;.7848,4.5447,0;-1.6962,3.7663,0;1.2363,3.1095,0;-1.2469,2.3304,0;-2.7503,1.3279,0;-1.2458,1.3139,0;-1.272,-1.2885,0;-4.0152,-.4596,0;-4.0052,.5404,0;-4.5102,.0454,0;-2.6014,-1.9573,0;-3.4616,-1.4474,0;-3.2864,-2.1325,0;5.0865,.4693,0;5.0815,-.5307,0;5.584,-.0332,0;4.0815,-.5256,0;4.0865,.4744,0;
Duplicates	CHEMBL5198032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198032.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198032.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198032.sdf