CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196153_t0 (2538909)

Formula C₂₄H₂₁N₃O₅

MW 431.45

InChIKey ZPILZOYLIVPFSF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 5.2565

PSA 110.11

MR 123.421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.64883

PM7_Total_Energy_ev -5261.58996

PM7_Electronic_Energy_ev -41125.25894

PM7_Dipole_Debye 8.36411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 457.51

PM7_COSMO_Volue_cubic_ang 509.51

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 3.23206925498426

OPENEYE_Name ~{N}-[4-[(~{E})-2-[3,5-dimethoxy-2-[(~{E})-2-nitrovinyl]phenyl]vinyl]phenyl]pyridine-2-carboxamide

SMILES c1ccnc(c1)C(=O)Nc2ccc(cc2)C=Cc3cc(cc(c3C=C[N+](=O)[O-])OC)OC

Canonical_SMILES COc1cc(/C=C/c2ccc(cc2)NC(=O)c2ccccn2)c(c(c1)OC)/C=C/[N](=O)O

InChI 1/C24H21N3O5/c1-31-20-15-18(21(12-14-27(29)30)23(16-20)32-2)9-6-17-7-10-19(11-8-17)26-24(28)22-5-3-4-13-25-22/h3-16H,1-2H3,(H,26,28)/f/h26H

InChI_3D 1S/C24H22N3O5/c1-31-20-15-18(21(12-14-27(29)30)23(16-20)32-2)9-6-17-7-10-19(11-8-17)26-24(28)22-5-3-4-13-25-22/h3-16H,1-2H3,(H,26,28)(H,29,30)/b9-6+,14-12+

AuxInfo 1/1/N:23,24,1,2,7,18,3,4,19,5,6,20,10,21,8,9,11,12,14,15,13,17,16,22,25,26,27,29,28,30,31,32/E:(7,8)(10,11)(29,30)/F:m/E:m/CRV:27.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2;s3d4;d8;s12;s5d6;s8d9;s9d13;d7;s11;s12w18;s13;w20;s17;;;d10s17;s14s22;s21;s27;d22;d27;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s26;/rC:;-.8675,.4975,0;.652,5.3861,0;-.2199,3.8861,0;1.5211,4.8809,0;.6491,3.3809,0;.8675,.4975,0;-2.8092,6.3938,0;-4.5443,6.4014,0;-.8675,1.5027,0;-.2141,4.8861,0;-2.8107,5.3938,0;-3.6834,4.895,0;1.524,3.8758,0;-3.6715,6.9001,0;-4.5546,5.3963,0;.8675,1.5027,0;-1.0786,5.3887,0;-1.9461,4.8912,0;-3.6848,3.895,0;-4.5516,3.3963,0;2.3856,2.3732,0;-4.5288,8.4052,0;-6.2867,5.4039,0;0,2.0104,0;2.3886,3.3732,0;-4.553,2.3963,0;-5.4198,1.8975,0;3.2502,1.8707,0;-3.6877,1.895,0;-3.6657,7.9001,0;-5.4228,4.9001,0;0,-.5,0;-1.3001,.2469,0;.6528,5.8861,0;-.654,3.638,0;1.9541,5.1309,0;.6462,2.8809,0;1.3001,.2469,0;-2.375,6.6419,0;-4.9754,6.6545,0;-1.3012,1.7514,0;-1.0771,5.8887,0;-1.9476,4.3912,0;-3.2522,3.6444,0;-4.9842,3.6469,0;-4.2762,8.8367,0;-4.7813,7.9736,0;-4.9603,8.6577,0;-6.0347,5.8358,0;-6.5386,4.972,0;-6.7186,5.6558,0;2.8223,3.6219,0;

Duplicates CHEMBL5196153_t0;CHEMBL5196153_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196153_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196153_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196153_t0.sdf

Formula	C₂₄H₂₁N₃O₅
MW	431.45
InChIKey	ZPILZOYLIVPFSF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	5.2565
PSA	110.11
MR	123.421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.64883
PM7_Total_Energy_ev	-5261.58996
PM7_Electronic_Energy_ev	-41125.25894
PM7_Dipole_Debye	8.36411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	457.51
PM7_COSMO_Volue_cubic_ang	509.51
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	3.23206925498426
OPENEYE_Name	~{N}-[4-[(~{E})-2-[3,5-dimethoxy-2-[(~{E})-2-nitrovinyl]phenyl]vinyl]phenyl]pyridine-2-carboxamide
SMILES	c1ccnc(c1)C(=O)Nc2ccc(cc2)C=Cc3cc(cc(c3C=C[N+](=O)[O-])OC)OC
Canonical_SMILES	COc1cc(/C=C/c2ccc(cc2)NC(=O)c2ccccn2)c(c(c1)OC)/C=C/[N](=O)O
InChI	1/C24H21N3O5/c1-31-20-15-18(21(12-14-27(29)30)23(16-20)32-2)9-6-17-7-10-19(11-8-17)26-24(28)22-5-3-4-13-25-22/h3-16H,1-2H3,(H,26,28)/f/h26H
InChI_3D	1S/C24H22N3O5/c1-31-20-15-18(21(12-14-27(29)30)23(16-20)32-2)9-6-17-7-10-19(11-8-17)26-24(28)22-5-3-4-13-25-22/h3-16H,1-2H3,(H,26,28)(H,29,30)/b9-6+,14-12+
AuxInfo	1/1/N:23,24,1,2,7,18,3,4,19,5,6,20,10,21,8,9,11,12,14,15,13,17,16,22,25,26,27,29,28,30,31,32/E:(7,8)(10,11)(29,30)/F:m/E:m/CRV:27.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2;s3d4;d8;s12;s5d6;s8d9;s9d13;d7;s11;s12w18;s13;w20;s17;;;d10s17;s14s22;s21;s27;d22;d27;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s26;/rC:;-.8675,.4975,0;.652,5.3861,0;-.2199,3.8861,0;1.5211,4.8809,0;.6491,3.3809,0;.8675,.4975,0;-2.8092,6.3938,0;-4.5443,6.4014,0;-.8675,1.5027,0;-.2141,4.8861,0;-2.8107,5.3938,0;-3.6834,4.895,0;1.524,3.8758,0;-3.6715,6.9001,0;-4.5546,5.3963,0;.8675,1.5027,0;-1.0786,5.3887,0;-1.9461,4.8912,0;-3.6848,3.895,0;-4.5516,3.3963,0;2.3856,2.3732,0;-4.5288,8.4052,0;-6.2867,5.4039,0;0,2.0104,0;2.3886,3.3732,0;-4.553,2.3963,0;-5.4198,1.8975,0;3.2502,1.8707,0;-3.6877,1.895,0;-3.6657,7.9001,0;-5.4228,4.9001,0;0,-.5,0;-1.3001,.2469,0;.6528,5.8861,0;-.654,3.638,0;1.9541,5.1309,0;.6462,2.8809,0;1.3001,.2469,0;-2.375,6.6419,0;-4.9754,6.6545,0;-1.3012,1.7514,0;-1.0771,5.8887,0;-1.9476,4.3912,0;-3.2522,3.6444,0;-4.9842,3.6469,0;-4.2762,8.8367,0;-4.7813,7.9736,0;-4.9603,8.6577,0;-6.0347,5.8358,0;-6.5386,4.972,0;-6.7186,5.6558,0;2.8223,3.6219,0;
Duplicates	CHEMBL5196153_t0;CHEMBL5196153_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196153_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196153_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196153_t0.sdf