CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198303_t0 (2541217)

Formula C₂₂H₂₄N₄O₂

MW 376.46

InChIKey SAASKYORHFWXIY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 3.8451

PSA 73.8

MR 118.298

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.57749

PM7_Total_Energy_ev -4361.38968

PM7_Electronic_Energy_ev -35079.97317

PM7_Dipole_Debye 6.14676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 408.33

PM7_COSMO_Volue_cubic_ang 455.28

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 3.121478212100612

OPENEYE_Name (3~{Z})-5,7-dimethyl-3-[[4-[(2~{S})-2-methylpyrrolidine-1-carbonyl]phenyl]hydrazono]indolin-2-one

SMILES c1cc(ccc1C(=O)N2CCCC2C)NN=C3c4cc(cc(c4NC3=O)C)C

Canonical_SMILES Cc1cc(C)c2c(c1)/C(=N/Nc1ccc(cc1)C(=O)N1CCC[C@@H]1C)/C(=O)N2

InChI 1/C22H24N4O2/c1-13-11-14(2)19-18(12-13)20(21(27)23-19)25-24-17-8-6-16(7-9-17)22(28)26-10-4-5-15(26)3/h6-9,11-12,15,24H,4-5,10H2,1-3H3,(H,23,25,27)/f/h23H

InChI_3D 1S/C22H24N4O2/c1-13-11-14(2)19-18(12-13)20(21(27)23-19)25-24-17-8-6-16(7-9-17)22(28)26-10-4-5-15(26)3/h6-9,11-12,15,24H,4-5,10H2,1-3H3,(H,23,25,27)/t15-/m0/s1

AuxInfo 1/1/N:20,21,22,16,17,1,2,3,4,18,6,5,9,10,19,8,12,7,11,13,14,15,24,26,23,25,27,28/E:(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s6;s7d10;s3d4;s7;s13;s8;;s16;s16;s17;s9;s10;s19;w13;s11s14;s15s18s19;s12s23;d14;d15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s26;/rC:3.9351,-4.1286,0;2.285,-4.6647,0;3.6245,-3.1726,0;1.9744,-3.7086,0;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;3.2637,-4.8698,0;;.868,1.5138,0;1.736,1.0058,0;2.6426,-2.9578,0;2.6938,-.3125,0;3.2858,.5023,0;3.8044,-6.5342,0;1.2277,-8.6437,0;1.9709,-9.315,0;1.6383,-7.7319,0;2.8403,-8.8177,0;-1.5143,-.8772,0;.868,2.5138,0;3.7922,-8.5112,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6334,-7.8346,0;2.3336,-2.0067,0;4.2858,.5024,0;4.7826,-6.7421,0;4.424,-4.2333,0;1.9509,-5.0367,0;3.9602,-2.802,0;1.485,-3.6061,0;.8677,-.9978,0;-.4337,1.2545,0;.9329,-9.0475,0;.7956,-8.3922,0;2.2636,-9.7204,0;1.5986,-9.6487,0;1.1631,-7.5764,0;1.7423,-7.2428,0;3.0422,-9.2751,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;3.6389,-8.0352,0;3.9454,-8.9871,0;4.2681,-8.3579,0;2.8483,1.7924,0;1.8445,-1.9027,0;

Duplicates CHEMBL5198303_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198303_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198303_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198303_t0.sdf

Formula	C₂₂H₂₄N₄O₂
MW	376.46
InChIKey	SAASKYORHFWXIY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	3.8451
PSA	73.8
MR	118.298
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.57749
PM7_Total_Energy_ev	-4361.38968
PM7_Electronic_Energy_ev	-35079.97317
PM7_Dipole_Debye	6.14676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	408.33
PM7_COSMO_Volue_cubic_ang	455.28
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	3.121478212100612
OPENEYE_Name	(3~{Z})-5,7-dimethyl-3-[[4-[(2~{S})-2-methylpyrrolidine-1-carbonyl]phenyl]hydrazono]indolin-2-one
SMILES	c1cc(ccc1C(=O)N2CCCC2C)NN=C3c4cc(cc(c4NC3=O)C)C
Canonical_SMILES	Cc1cc(C)c2c(c1)/C(=N/Nc1ccc(cc1)C(=O)N1CCC[C@@H]1C)/C(=O)N2
InChI	1/C22H24N4O2/c1-13-11-14(2)19-18(12-13)20(21(27)23-19)25-24-17-8-6-16(7-9-17)22(28)26-10-4-5-15(26)3/h6-9,11-12,15,24H,4-5,10H2,1-3H3,(H,23,25,27)/f/h23H
InChI_3D	1S/C22H24N4O2/c1-13-11-14(2)19-18(12-13)20(21(27)23-19)25-24-17-8-6-16(7-9-17)22(28)26-10-4-5-15(26)3/h6-9,11-12,15,24H,4-5,10H2,1-3H3,(H,23,25,27)/t15-/m0/s1
AuxInfo	1/1/N:20,21,22,16,17,1,2,3,4,18,6,5,9,10,19,8,12,7,11,13,14,15,24,26,23,25,27,28/E:(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s6;s7d10;s3d4;s7;s13;s8;;s16;s16;s17;s9;s10;s19;w13;s11s14;s15s18s19;s12s23;d14;d15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s26;/rC:3.9351,-4.1286,0;2.285,-4.6647,0;3.6245,-3.1726,0;1.9744,-3.7086,0;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;3.2637,-4.8698,0;;.868,1.5138,0;1.736,1.0058,0;2.6426,-2.9578,0;2.6938,-.3125,0;3.2858,.5023,0;3.8044,-6.5342,0;1.2277,-8.6437,0;1.9709,-9.315,0;1.6383,-7.7319,0;2.8403,-8.8177,0;-1.5143,-.8772,0;.868,2.5138,0;3.7922,-8.5112,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6334,-7.8346,0;2.3336,-2.0067,0;4.2858,.5024,0;4.7826,-6.7421,0;4.424,-4.2333,0;1.9509,-5.0367,0;3.9602,-2.802,0;1.485,-3.6061,0;.8677,-.9978,0;-.4337,1.2545,0;.9329,-9.0475,0;.7956,-8.3922,0;2.2636,-9.7204,0;1.5986,-9.6487,0;1.1631,-7.5764,0;1.7423,-7.2428,0;3.0422,-9.2751,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;3.6389,-8.0352,0;3.9454,-8.9871,0;4.2681,-8.3579,0;2.8483,1.7924,0;1.8445,-1.9027,0;
Duplicates	CHEMBL5198303_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198303_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198303_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198303_t0.sdf