CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193803_p7_t0 (2536350)

Formula C₂₁H₂₄N₃O₃

MW 366.44

InChIKey RHPZTPMRAYMVRE-VGYABKQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 3.5359

PSA 79.14

MR 107.996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.19306

PM7_Total_Energy_ev -4340.05225

PM7_Electronic_Energy_ev -35003.56945

PM7_Dipole_Debye 8.73003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.412

PM7_LUMO_Energy_ev -4.96

PM7_COSMO_Area_square_ang 402.67

PM7_COSMO_Volue_cubic_ang 451.99

PM7_Electron_Affinity_ev 4.96

PM7_Ionization_Energy_ev 11.412

PM7_Energy_Gap_ev 6.452

PM7_Global_Hardness_ev 3.226

PM7_Global_Softness_ev 0.30998140111593303

PM7_Chemical_Potential_ev -8.186

PM7_Electronigativity_ev 8.186

PM7_Back_Donation_Energy_ev -0.8065

PM7_Electrophilicity_ev 10.386019218846869

OPENEYE_Name (4~{Z})-2-anilino-4-[(4-butoxy-3-methoxy-phenyl)methylene]-1~{H}-imidazol-3-ium-5-one

SMILES c1ccc(cc1)NC2=[NH+]C(=Cc3ccc(c(c3)OC)OCCCC)C(=O)N2

Canonical_SMILES CCCCOc1ccc(cc1OC)/C=c/1[nH]c([nH]c1=O)Nc1ccccc1

InChI 1/C21H23N3O3/c1-3-4-12-27-18-11-10-15(14-19(18)26-2)13-17-20(25)24-21(23-17)22-16-8-6-5-7-9-16/h5-11,13-14H,3-4,12H2,1-2H3,(H2,22,23,24,25)/p+1/fC21H24N3O3/h22-24H/q+1

InChI_3D 1S/C21H24N3O3/c1-3-4-12-27-18-11-10-15(14-19(18)26-2)13-17-20(25)24-21(23-17)22-16-8-6-5-7-9-16/h5-11,13-14,22-23H,3-4,12H2,1-2H3,(H,24,25)/b17-13-

AuxInfo 1/1/N:17,18,19,20,1,2,3,5,6,4,7,21,16,8,9,10,13,11,12,14,15,24,22,23,25,26,27/E:(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9w13;;;s17;s19;s20;s13d15;s14s15;s10s15;d14;s12s18;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s22;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.771,-2.5314,0;2.8023,-.3946,0;3.965,.8932,0;-.3695,-3.4473,0;.8161,-1.8302,0;-.1833,-1.7223,0;3.0068,.5895,0;.6299,-3.5552,0;1.2278,-2.7471,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.3382,-7.6936,0;2.6262,-3.7691,0;-.7458,-6.8879,0;-.1534,-6.0823,0;.439,-5.2767,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;2.222,-2.8544,0;1.0314,-4.471,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-1.2682,-2.4778,0;2.3271,-.5499,0;4.071,1.3819,0;-.6651,-3.8506,0;1.1099,-1.4256,0;-1.086,-.7553,0;-1.741,-7.3974,0;-.9354,-7.9898,0;-1.6344,-8.0964,0;3.0835,-3.567,0;2.1688,-3.9712,0;2.8283,-4.2264,0;-.343,-7.1841,0;-1.1486,-6.5917,0;.2494,-6.3785,0;-.5562,-5.7861,0;.8418,-5.5729,0;.0362,-4.9804,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL5193803_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193803_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193803_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193803_p7_t0.sdf

Formula	C₂₁H₂₄N₃O₃
MW	366.44
InChIKey	RHPZTPMRAYMVRE-VGYABKQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	3.5359
PSA	79.14
MR	107.996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.19306
PM7_Total_Energy_ev	-4340.05225
PM7_Electronic_Energy_ev	-35003.56945
PM7_Dipole_Debye	8.73003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.412
PM7_LUMO_Energy_ev	-4.96
PM7_COSMO_Area_square_ang	402.67
PM7_COSMO_Volue_cubic_ang	451.99
PM7_Electron_Affinity_ev	4.96
PM7_Ionization_Energy_ev	11.412
PM7_Energy_Gap_ev	6.452
PM7_Global_Hardness_ev	3.226
PM7_Global_Softness_ev	0.30998140111593303
PM7_Chemical_Potential_ev	-8.186
PM7_Electronigativity_ev	8.186
PM7_Back_Donation_Energy_ev	-0.8065
PM7_Electrophilicity_ev	10.386019218846869
OPENEYE_Name	(4~{Z})-2-anilino-4-[(4-butoxy-3-methoxy-phenyl)methylene]-1~{H}-imidazol-3-ium-5-one
SMILES	c1ccc(cc1)NC2=[NH+]C(=Cc3ccc(c(c3)OC)OCCCC)C(=O)N2
Canonical_SMILES	CCCCOc1ccc(cc1OC)/C=c/1[nH]c([nH]c1=O)Nc1ccccc1
InChI	1/C21H23N3O3/c1-3-4-12-27-18-11-10-15(14-19(18)26-2)13-17-20(25)24-21(23-17)22-16-8-6-5-7-9-16/h5-11,13-14H,3-4,12H2,1-2H3,(H2,22,23,24,25)/p+1/fC21H24N3O3/h22-24H/q+1
InChI_3D	1S/C21H24N3O3/c1-3-4-12-27-18-11-10-15(14-19(18)26-2)13-17-20(25)24-21(23-17)22-16-8-6-5-7-9-16/h5-11,13-14,22-23H,3-4,12H2,1-2H3,(H,24,25)/b17-13-
AuxInfo	1/1/N:17,18,19,20,1,2,3,5,6,4,7,21,16,8,9,10,13,11,12,14,15,24,22,23,25,26,27/E:(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9w13;;;s17;s19;s20;s13d15;s14s15;s10s15;d14;s12s18;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s22;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.771,-2.5314,0;2.8023,-.3946,0;3.965,.8932,0;-.3695,-3.4473,0;.8161,-1.8302,0;-.1833,-1.7223,0;3.0068,.5895,0;.6299,-3.5552,0;1.2278,-2.7471,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.3382,-7.6936,0;2.6262,-3.7691,0;-.7458,-6.8879,0;-.1534,-6.0823,0;.439,-5.2767,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;2.222,-2.8544,0;1.0314,-4.471,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-1.2682,-2.4778,0;2.3271,-.5499,0;4.071,1.3819,0;-.6651,-3.8506,0;1.1099,-1.4256,0;-1.086,-.7553,0;-1.741,-7.3974,0;-.9354,-7.9898,0;-1.6344,-8.0964,0;3.0835,-3.567,0;2.1688,-3.9712,0;2.8283,-4.2264,0;-.343,-7.1841,0;-1.1486,-6.5917,0;.2494,-6.3785,0;-.5562,-5.7861,0;.8418,-5.5729,0;.0362,-4.9804,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL5193803_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193803_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193803_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193803_p7_t0.sdf