CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196786_m2_p0_t1 (2539614)

Formula C₂₁H₂₀N₅O₃

MW 390.42

InChIKey POIUTDYKGZFUGG-WRSRCLETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.1861

PSA 115.68

MR 117.568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.7338

PM7_Total_Energy_ev -4654.74558

PM7_Electronic_Energy_ev -37306.30727

PM7_Dipole_Debye 37.16393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev -4.317

PM7_COSMO_Area_square_ang 405.31

PM7_COSMO_Volue_cubic_ang 450.24

PM7_Electron_Affinity_ev 4.317

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 5.567

PM7_Global_Hardness_ev 2.7835

PM7_Global_Softness_ev 0.35925992455541583

PM7_Chemical_Potential_ev -7.1005

PM7_Electronigativity_ev 7.1005

PM7_Back_Donation_Energy_ev -0.695875

PM7_Electrophilicity_ev 9.056421816058918

OPENEYE_Name ~{N}-(azetidin-1-ium-3-yl)-2-[(~{E})-[2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxy-acetamide

SMILES c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=NOCC(=O)NC5C[NH2+]C5

Canonical_SMILES O=C(NC1C[NH2+]C1)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2

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/h1-8,12,22,25,28H,9-11H2,(H,23,27)/p+1/fC21H20N5O3/h22-23H/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/h1-8,12,22,25,28H,9-11H2,(H,23,27)/p+1/b26-19+

AuxInfo 1/1/N:1,2,4,3,5,6,8,7,18,19,21,20,9,10,13,12,17,11,16,15,14,26,25,22,24,23,27,28,29/E:(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s11;s10s15;;;;s18s19;s17;s12d15;w16;s13s14;s17s20;s18s19;d17;s14;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s24;s25;s26;s26;s28;/rC:;4.4955,-4.2335,0;3.5389,-4.5442,0;0,1.0058,0;.868,-.4978,0;4.7008,-3.2542,0;2.7876,-3.8756,0;.868,1.5138,0;1.736,-.0012,0;3.9604,-2.582,0;2.6938,-.3125,0;3.0027,-2.8931,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;3.9606,-1.5749,0;7.3014,-.2188,0;9.422,2.3917,0;9.2006,.9951,0;8.613,1.8041,0;6.4923,-.8065,0;2.4109,-2.0783,0;4.7697,-.9873,0;2.6938,1.3169,0;7.197,.7757,0;10.0096,1.5827,0;8.2149,-.6257,0;4.2858,.5024,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;3.4364,-5.0336,0;-.4337,1.2545,0;.8677,-.9978,0;5.1765,-3.1,0;2.3121,-4.03,0;.868,2.0138,0;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;2.8483,1.7924,0;6.7403,.9792,0;10.4142,1.8765,0;10.3034,1.1781,0;4.5358,.9354,0;

Duplicates CHEMBL5196786_m2_p0_t1;CHEMBL5196786_m2_p7_t1;CHEMBL5222293_p0_t1;CHEMBL5222293_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p0_t1.sdf

Formula	C₂₁H₂₀N₅O₃
MW	390.42
InChIKey	POIUTDYKGZFUGG-WRSRCLETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.1861
PSA	115.68
MR	117.568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.7338
PM7_Total_Energy_ev	-4654.74558
PM7_Electronic_Energy_ev	-37306.30727
PM7_Dipole_Debye	37.16393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	-4.317
PM7_COSMO_Area_square_ang	405.31
PM7_COSMO_Volue_cubic_ang	450.24
PM7_Electron_Affinity_ev	4.317
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	5.567
PM7_Global_Hardness_ev	2.7835
PM7_Global_Softness_ev	0.35925992455541583
PM7_Chemical_Potential_ev	-7.1005
PM7_Electronigativity_ev	7.1005
PM7_Back_Donation_Energy_ev	-0.695875
PM7_Electrophilicity_ev	9.056421816058918
OPENEYE_Name	~{N}-(azetidin-1-ium-3-yl)-2-[(~{E})-[2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxy-acetamide
SMILES	c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=NOCC(=O)NC5C[NH2+]C5
Canonical_SMILES	O=C(NC1C[NH2+]C1)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2
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/h1-8,12,22,25,28H,9-11H2,(H,23,27)/p+1/fC21H20N5O3/h22-23H/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/h1-8,12,22,25,28H,9-11H2,(H,23,27)/p+1/b26-19+
AuxInfo	1/1/N:1,2,4,3,5,6,8,7,18,19,21,20,9,10,13,12,17,11,16,15,14,26,25,22,24,23,27,28,29/E:(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s11;s10s15;;;;s18s19;s17;s12d15;w16;s13s14;s17s20;s18s19;d17;s14;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s24;s25;s26;s26;s28;/rC:;4.4955,-4.2335,0;3.5389,-4.5442,0;0,1.0058,0;.868,-.4978,0;4.7008,-3.2542,0;2.7876,-3.8756,0;.868,1.5138,0;1.736,-.0012,0;3.9604,-2.582,0;2.6938,-.3125,0;3.0027,-2.8931,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;3.9606,-1.5749,0;7.3014,-.2188,0;9.422,2.3917,0;9.2006,.9951,0;8.613,1.8041,0;6.4923,-.8065,0;2.4109,-2.0783,0;4.7697,-.9873,0;2.6938,1.3169,0;7.197,.7757,0;10.0096,1.5827,0;8.2149,-.6257,0;4.2858,.5024,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;3.4364,-5.0336,0;-.4337,1.2545,0;.8677,-.9978,0;5.1765,-3.1,0;2.3121,-4.03,0;.868,2.0138,0;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;2.8483,1.7924,0;6.7403,.9792,0;10.4142,1.8765,0;10.3034,1.1781,0;4.5358,.9354,0;
Duplicates	CHEMBL5196786_m2_p0_t1;CHEMBL5196786_m2_p7_t1;CHEMBL5222293_p0_t1;CHEMBL5222293_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196786_m2_p0_t1.sdf