CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196786_m2_p0_t0 (2539613)

Formula C₂₁H₁₉N₅O₃

MW 389.41

InChIKey VCISJKJKFCRDLA-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.2799

PSA 103.85

MR 117.883

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.62284

PM7_Total_Energy_ev -4649.47853

PM7_Electronic_Energy_ev -38648.46876

PM7_Dipole_Debye 3.90523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -1.459

PM7_COSMO_Area_square_ang 377.11

PM7_COSMO_Volue_cubic_ang 447.8

PM7_Electron_Affinity_ev 1.459

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.009

PM7_Global_Hardness_ev 3.5045

PM7_Global_Softness_ev 0.28534741047225

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -0.876125

PM7_Electrophilicity_ev 3.5149568055357396

OPENEYE_Name ~{N}-(azetidin-3-yl)-2-[(~{E})-[(2~{Z})-2-(2-oxoindolin-3-ylidene)indolin-3-ylidene]amino]oxy-acetamide

SMILES c1ccc2c(c1)C(=C3C(=NOCC(=O)NC4CNC4)c5ccccc5N3)C(=O)N2

Canonical_SMILES O=C(NC1CNC1)CO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2

InChI 1/C21H19N5O3/c27-17(23-12-9-22-10-12)11-29-26-19-14-6-2-4-8-16(14)24-20(19)18-13-5-1-3-7-15(13)25-21(18)28/h1-8,12,22,24H,9-11H2,(H,23,27)(H,25,28)/f/h23,25H

InChI_3D 1S/C21H19N5O3/c27-17(23-12-9-22-10-12)11-29-26-19-14-6-2-4-8-16(14)24-20(19)18-13-5-1-3-7-15(13)25-21(18)28/h1-8,12,22,24H,9-11H2,(H,23,27)(H,25,28)/b20-18-,26-19+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,19,21,20,9,10,11,12,17,13,14,15,16,25,26,23,24,22,28,27,29/E:(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18s19;s17;w14;s12s15;s11s16;s18s19;s17s20;d16;d17;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s23;s24;s25;s26;/rC:;3.5405,-4.5438,0;0,1.0058,0;4.497,-4.2329,0;.868,-.4978,0;2.7988,-3.8721,0;.868,1.5138,0;4.7119,-3.2504,0;1.736,-.0012,0;3.0028,-2.8931,0;1.736,1.0058,0;3.9606,-2.5819,0;2.6938,-.3125,0;2.4108,-2.0784,0;3.0028,-1.2636,0;3.2858,.5023,0;-1.0892,-2.9446,0;-4.339,-3.8108,0;-3.3392,-2.8109,0;-3.3391,-3.8108,0;-.0892,-2.9446,0;1.4108,-2.0784,0;3.9604,-1.5749,0;2.6938,1.3169,0;-4.3391,-2.8109,0;-1.5891,-3.8107,0;4.2858,.5024,0;-1.5892,-2.0786,0;.9108,-2.9445,0;-.4327,-.2506,0;3.4358,-5.0327,0;-.4337,1.2545,0;4.8676,-4.5686,0;.8677,-.9978,0;2.3233,-4.0268,0;.868,2.0138,0;5.1875,-3.0959,0;-4.339,-4.3108,0;-4.839,-3.8109,0;-3.3392,-2.3109,0;-2.8392,-2.8108,0;-3.3391,-4.3108,0;-.0892,-2.4446,0;-.0891,-3.4446,0;4.365,-1.281,0;2.8483,1.7924,0;-4.6926,-2.4574,0;-1.3391,-4.2437,0;

Duplicates CHEMBL5196786_m2_p0_t0;CHEMBL5222293_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p0_t0.sdf

Formula	C₂₁H₁₉N₅O₃
MW	389.41
InChIKey	VCISJKJKFCRDLA-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.2799
PSA	103.85
MR	117.883
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.62284
PM7_Total_Energy_ev	-4649.47853
PM7_Electronic_Energy_ev	-38648.46876
PM7_Dipole_Debye	3.90523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-1.459
PM7_COSMO_Area_square_ang	377.11
PM7_COSMO_Volue_cubic_ang	447.8
PM7_Electron_Affinity_ev	1.459
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.009
PM7_Global_Hardness_ev	3.5045
PM7_Global_Softness_ev	0.28534741047225
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-0.876125
PM7_Electrophilicity_ev	3.5149568055357396
OPENEYE_Name	~{N}-(azetidin-3-yl)-2-[(~{E})-[(2~{Z})-2-(2-oxoindolin-3-ylidene)indolin-3-ylidene]amino]oxy-acetamide
SMILES	c1ccc2c(c1)C(=C3C(=NOCC(=O)NC4CNC4)c5ccccc5N3)C(=O)N2
Canonical_SMILES	O=C(NC1CNC1)CO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2
InChI	1/C21H19N5O3/c27-17(23-12-9-22-10-12)11-29-26-19-14-6-2-4-8-16(14)24-20(19)18-13-5-1-3-7-15(13)25-21(18)28/h1-8,12,22,24H,9-11H2,(H,23,27)(H,25,28)/f/h23,25H
InChI_3D	1S/C21H19N5O3/c27-17(23-12-9-22-10-12)11-29-26-19-14-6-2-4-8-16(14)24-20(19)18-13-5-1-3-7-15(13)25-21(18)28/h1-8,12,22,24H,9-11H2,(H,23,27)(H,25,28)/b20-18-,26-19+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,19,21,20,9,10,11,12,17,13,14,15,16,25,26,23,24,22,28,27,29/E:(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18s19;s17;w14;s12s15;s11s16;s18s19;s17s20;d16;d17;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s23;s24;s25;s26;/rC:;3.5405,-4.5438,0;0,1.0058,0;4.497,-4.2329,0;.868,-.4978,0;2.7988,-3.8721,0;.868,1.5138,0;4.7119,-3.2504,0;1.736,-.0012,0;3.0028,-2.8931,0;1.736,1.0058,0;3.9606,-2.5819,0;2.6938,-.3125,0;2.4108,-2.0784,0;3.0028,-1.2636,0;3.2858,.5023,0;-1.0892,-2.9446,0;-4.339,-3.8108,0;-3.3392,-2.8109,0;-3.3391,-3.8108,0;-.0892,-2.9446,0;1.4108,-2.0784,0;3.9604,-1.5749,0;2.6938,1.3169,0;-4.3391,-2.8109,0;-1.5891,-3.8107,0;4.2858,.5024,0;-1.5892,-2.0786,0;.9108,-2.9445,0;-.4327,-.2506,0;3.4358,-5.0327,0;-.4337,1.2545,0;4.8676,-4.5686,0;.8677,-.9978,0;2.3233,-4.0268,0;.868,2.0138,0;5.1875,-3.0959,0;-4.339,-4.3108,0;-4.839,-3.8109,0;-3.3392,-2.3109,0;-2.8392,-2.8108,0;-3.3391,-4.3108,0;-.0892,-2.4446,0;-.0891,-3.4446,0;4.365,-1.281,0;2.8483,1.7924,0;-4.6926,-2.4574,0;-1.3391,-4.2437,0;
Duplicates	CHEMBL5196786_m2_p0_t0;CHEMBL5222293_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p0_t0.sdf