CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193827 (2536378)

Formula C₁₉H₁₅N₃O₂

MW 317.35

InChIKey NJFMHTHIHYOFGD-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 2.7956

PSA 67.75

MR 94.5147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.16985

PM7_Total_Energy_ev -3683.46329

PM7_Electronic_Energy_ev -27759.85561

PM7_Dipole_Debye 6.90726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 325.03

PM7_COSMO_Volue_cubic_ang 371.71

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 3.2920945510873527

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

SMILES c1ccc(cc1)c2c3c(nn2c4ccc(c(c4)C)C)C(=O)NC3=O

Canonical_SMILES Cc1ccc(cc1C)n1nc2c(c1c1ccccc1)c(=O)[nH]c2=O

InChI 1/C19H15N3O2/c1-11-8-9-14(10-12(11)2)22-17(13-6-4-3-5-7-13)15-16(21-22)19(24)20-18(15)23/h3-10H,1-2H3,(H,20,23,24)/f/h20H

InChI_3D 1S/C19H15N3O2/c1-11-8-9-14(10-12(11)2)22-17(13-6-4-3-5-7-13)15-16(21-22)19(24)20-18(15)23/h3-10H,1-2H3,(H,20,23,24)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,22,20,21,23,24/E:(4,5)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;;s6;s8d11;s7d8;s9d10;s10;s10;s15;s11;s12;d15;s13s14s20;s16s17;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s22;/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;.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;3.584,-.0231,0;

Duplicates CHEMBL5193827

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193827.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193827.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193827.sdf

Formula	C₁₉H₁₅N₃O₂
MW	317.35
InChIKey	NJFMHTHIHYOFGD-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	2.7956
PSA	67.75
MR	94.5147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.16985
PM7_Total_Energy_ev	-3683.46329
PM7_Electronic_Energy_ev	-27759.85561
PM7_Dipole_Debye	6.90726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	325.03
PM7_COSMO_Volue_cubic_ang	371.71
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	3.2920945510873527
OPENEYE_Name	2-(3,4-dimethylphenyl)-3-phenyl-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILES	c1ccc(cc1)c2c3c(nn2c4ccc(c(c4)C)C)C(=O)NC3=O
Canonical_SMILES	Cc1ccc(cc1C)n1nc2c(c1c1ccccc1)c(=O)[nH]c2=O
InChI	1/C19H15N3O2/c1-11-8-9-14(10-12(11)2)22-17(13-6-4-3-5-7-13)15-16(21-22)19(24)20-18(15)23/h3-10H,1-2H3,(H,20,23,24)/f/h20H
InChI_3D	1S/C19H15N3O2/c1-11-8-9-14(10-12(11)2)22-17(13-6-4-3-5-7-13)15-16(21-22)19(24)20-18(15)23/h3-10H,1-2H3,(H,20,23,24)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,22,20,21,23,24/E:(4,5)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;;s6;s8d11;s7d8;s9d10;s10;s10;s15;s11;s12;d15;s13s14s20;s16s17;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s22;/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;.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;3.584,-.0231,0;
Duplicates	CHEMBL5193827
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193827.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193827.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193827.sdf