CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196786_m2_p7_t0 (2539615)

Formula C₂₁H₂₀N₅O₃

MW 390.42

InChIKey VCISJKJKFCRDLA-LMMSKSJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.4941

PSA 108.43

MR 118.846

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.45827

PM7_Total_Energy_ev -4656.3331

PM7_Electronic_Energy_ev -39656.90454

PM7_Dipole_Debye 18.60761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.643

PM7_LUMO_Energy_ev -4.05

PM7_COSMO_Area_square_ang 376.21

PM7_COSMO_Volue_cubic_ang 451.56

PM7_Electron_Affinity_ev 4.05

PM7_Ionization_Energy_ev 10.643

PM7_Energy_Gap_ev 6.593

PM7_Global_Hardness_ev 3.2965

PM7_Global_Softness_ev 0.3033520400424693

PM7_Chemical_Potential_ev -7.3465

PM7_Electronigativity_ev 7.3465

PM7_Back_Donation_Energy_ev -0.824125

PM7_Electrophilicity_ev 8.1861159183983

OPENEYE_Name ~{N}-(azetidin-1-ium-3-yl)-2-[(~{E})-[(2~{Z})-2-(2-oxoindolin-3-ylidene)indolin-3-ylidene]amino]oxy-acetamide

SMILES c1ccc2c(c1)C(=C3C(=NOCC(=O)NC4C[NH2+]C4)c5ccccc5N3)C(=O)N2

Canonical_SMILES O=C(NC1C[NH2+]C1)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)/p+1/fC21H20N5O3/h22-23,25H/q+1

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)/p+1/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:49nCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;7.3014,-.2188,0;9.422,2.3917,0;9.2006,.9951,0;8.613,1.8041,0;6.4923,-.8065,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;10.0096,1.5827,0;7.197,.7757,0;4.2858,.5024,0;8.2149,-.6257,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;9.1282,2.7963,0;9.8266,2.6856,0;9.4944,.5905,0;8.796,.7013,0;8.3191,2.2087,0;6.1985,-.4019,0;6.7861,-1.211,0;1.9109,-2.0782,0;2.8483,1.7924,0;10.4142,1.8765,0;6.7403,.9792,0;10.3034,1.1781,0;

Duplicates CHEMBL5196786_m2_p7_t0;CHEMBL5222293_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p7_t0.sdf

Formula	C₂₁H₂₀N₅O₃
MW	390.42
InChIKey	VCISJKJKFCRDLA-LMMSKSJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.4941
PSA	108.43
MR	118.846
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.45827
PM7_Total_Energy_ev	-4656.3331
PM7_Electronic_Energy_ev	-39656.90454
PM7_Dipole_Debye	18.60761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.643
PM7_LUMO_Energy_ev	-4.05
PM7_COSMO_Area_square_ang	376.21
PM7_COSMO_Volue_cubic_ang	451.56
PM7_Electron_Affinity_ev	4.05
PM7_Ionization_Energy_ev	10.643
PM7_Energy_Gap_ev	6.593
PM7_Global_Hardness_ev	3.2965
PM7_Global_Softness_ev	0.3033520400424693
PM7_Chemical_Potential_ev	-7.3465
PM7_Electronigativity_ev	7.3465
PM7_Back_Donation_Energy_ev	-0.824125
PM7_Electrophilicity_ev	8.1861159183983
OPENEYE_Name	~{N}-(azetidin-1-ium-3-yl)-2-[(~{E})-[(2~{Z})-2-(2-oxoindolin-3-ylidene)indolin-3-ylidene]amino]oxy-acetamide
SMILES	c1ccc2c(c1)C(=C3C(=NOCC(=O)NC4C[NH2+]C4)c5ccccc5N3)C(=O)N2
Canonical_SMILES	O=C(NC1C[NH2+]C1)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)/p+1/fC21H20N5O3/h22-23,25H/q+1
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)/p+1/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:49nCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;7.3014,-.2188,0;9.422,2.3917,0;9.2006,.9951,0;8.613,1.8041,0;6.4923,-.8065,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;10.0096,1.5827,0;7.197,.7757,0;4.2858,.5024,0;8.2149,-.6257,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;9.1282,2.7963,0;9.8266,2.6856,0;9.4944,.5905,0;8.796,.7013,0;8.3191,2.2087,0;6.1985,-.4019,0;6.7861,-1.211,0;1.9109,-2.0782,0;2.8483,1.7924,0;10.4142,1.8765,0;6.7403,.9792,0;10.3034,1.1781,0;
Duplicates	CHEMBL5196786_m2_p7_t0;CHEMBL5222293_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p7_t0.sdf