CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196783 (2539610)

Formula C₂₁H₂₀N₄O

MW 344.42

InChIKey KSNJAABLKBXTJG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.79

logP 4.273

PSA 58.75

MR 109.737

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.85988

PM7_Total_Energy_ev -3887.74286

PM7_Electronic_Energy_ev -29875.75091

PM7_Dipole_Debye 1.19074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 383.66

PM7_COSMO_Volue_cubic_ang 419.26

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 3.024079275003439

OPENEYE_Name (3~{Z})-5-methyl-3-[(~{E})-(1-propylindol-3-yl)methylenehydrazono]indolin-2-one

SMILES c1ccc2c(c1)c(cn2CCC)C=NN=C3c4cc(ccc4NC3=O)C

Canonical_SMILES CCCn1cc(c2c1cccc2)/C=N/N=C/1C(=O)Nc2c1cc(C)cc2

InChI 1/C21H20N4O/c1-3-10-25-13-15(16-6-4-5-7-19(16)25)12-22-24-20-17-11-14(2)8-9-18(17)23-21(20)26/h4-9,11-13H,3,10H2,1-2H3,(H,23,24,26)/f/h23H

InChI_3D 1S/C21H20N4O/c1-3-10-25-13-15(16-6-4-5-7-19(16)25)12-22-24-20-17-11-14(2)8-9-18(17)23-21(20)26/h4-9,11-13H,3,10H2,1-2H3,(H,23,24,26)/b22-12+

AuxInfo 1/1/N:19,18,20,1,2,3,5,4,6,21,7,17,8,12,11,9,10,14,13,15,16,23,25,22,24,26/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7;d8s9;s4d7;d5s9;s6d10;s10;s15;s11;s12;;s19;s20;w15;w17s22;s8s13s21;s14s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;/rC:;0,1.0058,0;.868,-.4978,0;8.1168,.7374,0;.868,1.5138,0;8.1227,-.2683,0;6.3806,.7375,0;3.2858,.5023,0;1.736,-.0012,0;6.3767,-.2626,0;2.6938,-.3125,0;7.2457,1.2403,0;1.736,1.0058,0;7.2488,-.7661,0;5.6282,-.9364,0;6.0378,-1.8565,0;3.0028,-1.2636,0;7.2443,2.2403,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;4.6501,-.7284,0;3.9809,-1.4715,0;2.6938,1.3169,0;7.0393,-1.7511,0;5.5379,-2.7225,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.5491,.9886,0;.868,2.0138,0;8.5557,-.5183,0;5.9478,.9877,0;3.7858,.5023,0;2.6682,-1.6351,0;6.7443,2.2395,0;7.7443,2.241,0;7.2436,2.7403,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;3.7873,3.0645,0;2.8363,3.3735,0;2.5273,2.4225,0;3.4783,2.1135,0;7.3739,-2.1226,0;

Duplicates CHEMBL5196783

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196783.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196783.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196783.sdf

Formula	C₂₁H₂₀N₄O
MW	344.42
InChIKey	KSNJAABLKBXTJG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.79
logP	4.273
PSA	58.75
MR	109.737
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.85988
PM7_Total_Energy_ev	-3887.74286
PM7_Electronic_Energy_ev	-29875.75091
PM7_Dipole_Debye	1.19074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	383.66
PM7_COSMO_Volue_cubic_ang	419.26
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	3.024079275003439
OPENEYE_Name	(3~{Z})-5-methyl-3-[(~{E})-(1-propylindol-3-yl)methylenehydrazono]indolin-2-one
SMILES	c1ccc2c(c1)c(cn2CCC)C=NN=C3c4cc(ccc4NC3=O)C
Canonical_SMILES	CCCn1cc(c2c1cccc2)/C=N/N=C/1C(=O)Nc2c1cc(C)cc2
InChI	1/C21H20N4O/c1-3-10-25-13-15(16-6-4-5-7-19(16)25)12-22-24-20-17-11-14(2)8-9-18(17)23-21(20)26/h4-9,11-13H,3,10H2,1-2H3,(H,23,24,26)/f/h23H
InChI_3D	1S/C21H20N4O/c1-3-10-25-13-15(16-6-4-5-7-19(16)25)12-22-24-20-17-11-14(2)8-9-18(17)23-21(20)26/h4-9,11-13H,3,10H2,1-2H3,(H,23,24,26)/b22-12+
AuxInfo	1/1/N:19,18,20,1,2,3,5,4,6,21,7,17,8,12,11,9,10,14,13,15,16,23,25,22,24,26/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7;d8s9;s4d7;d5s9;s6d10;s10;s15;s11;s12;;s19;s20;w15;w17s22;s8s13s21;s14s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;/rC:;0,1.0058,0;.868,-.4978,0;8.1168,.7374,0;.868,1.5138,0;8.1227,-.2683,0;6.3806,.7375,0;3.2858,.5023,0;1.736,-.0012,0;6.3767,-.2626,0;2.6938,-.3125,0;7.2457,1.2403,0;1.736,1.0058,0;7.2488,-.7661,0;5.6282,-.9364,0;6.0378,-1.8565,0;3.0028,-1.2636,0;7.2443,2.2403,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;4.6501,-.7284,0;3.9809,-1.4715,0;2.6938,1.3169,0;7.0393,-1.7511,0;5.5379,-2.7225,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.5491,.9886,0;.868,2.0138,0;8.5557,-.5183,0;5.9478,.9877,0;3.7858,.5023,0;2.6682,-1.6351,0;6.7443,2.2395,0;7.7443,2.241,0;7.2436,2.7403,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;3.7873,3.0645,0;2.8363,3.3735,0;2.5273,2.4225,0;3.4783,2.1135,0;7.3739,-2.1226,0;
Duplicates	CHEMBL5196783
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196783.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196783.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196783.sdf