CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195036_p7 (2537698)

Formula C₂₅H₂₆N₃O₄

MW 432.5

InChIKey JRRQEXQXACGBMZ-ZFGWXFQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.9194

PSA 95.48

MR 131.599

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.4637

PM7_Total_Energy_ev -5154.30583

PM7_Electronic_Energy_ev -42806.32367

PM7_Dipole_Debye 33.97041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.225

PM7_LUMO_Energy_ev -4.151

PM7_COSMO_Area_square_ang 458.56

PM7_COSMO_Volue_cubic_ang 518.42

PM7_Electron_Affinity_ev 4.151

PM7_Ionization_Energy_ev 10.225

PM7_Energy_Gap_ev 6.074

PM7_Global_Hardness_ev 3.037

PM7_Global_Softness_ev 0.3292723081988805

PM7_Chemical_Potential_ev -7.188

PM7_Electronigativity_ev 7.188

PM7_Back_Donation_Energy_ev -0.75925

PM7_Electrophilicity_ev 8.506312808692789

OPENEYE_Name 3-hydroxy-~{N}-(3-methoxyphenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]benzamide

SMILES c1cc(cc(c1)OC)NC(=O)c2cc(cc(c2)O)c3ccc(cc3)C(=O)N4CC[NH2+]CC4

Canonical_SMILES COc1cccc(c1)NC(=O)c1cc(O)cc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

InChI 1/C25H25N3O4/c1-32-23-4-2-3-21(16-23)27-24(30)20-13-19(14-22(29)15-20)17-5-7-18(8-6-17)25(31)28-11-9-26-10-12-28/h2-8,13-16,26,29H,9-12H2,1H3,(H,27,30)/p+1/fC25H26N3O4/h26-27H/q+1

InChI_3D 1S/C25H25N3O4/c1-32-23-4-2-3-21(16-23)27-24(30)20-13-19(14-22(29)15-20)17-5-7-18(8-6-17)25(31)28-11-9-26-10-12-28/h2-8,13-16,26,29H,9-12H2,1H3,(H,27,30)/p+1

AuxInfo 1/1/N:25,1,6,7,2,3,4,5,21,22,23,24,8,9,10,11,12,14,13,15,16,18,17,20,19,26,28,27,31,30,29,32/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s9s12;s4d5;s8d10;s6d11;d7s11;d9s10;s14;s15;;;s21;s22;;s21s22;s19s23s24;s16s20;d19;d20;s18;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s28;s31;s26;/rC:11.0566,-4.3703,0;4.1269,-3.3829,0;3.2594,-4.8854,0;3.2564,-2.8803,0;2.3889,-4.3828,0;10.1899,-4.8691,0;11.0552,-3.3651,0;5.8568,-4.3841,0;4.9915,-5.8881,0;6.7265,-5.8856,0;9.3202,-3.3676,0;4.124,-4.3829,0;4.99,-4.8829,0;2.3829,-3.3777,0;6.725,-4.8804,0;9.3216,-4.3728,0;10.1869,-2.8587,0;5.8597,-6.3945,0;.8674,-2.5027,0;7.5896,-4.3779,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;9.3187,-1.3599,0;.8674,.5075,0;.8674,-1.5027,0;8.4571,-4.8754,0;.0014,-3.0027,0;7.5867,-3.3779,0;5.8612,-7.3945,0;10.1855,-1.8587,0;11.4897,-4.6203,0;4.5603,-3.1335,0;3.2601,-5.3854,0;3.2579,-2.3803,0;1.9566,-4.6341,0;10.1906,-5.3691,0;11.4886,-3.1158,0;5.8561,-3.8841,0;4.5581,-6.1374,0;7.1606,-6.1337,0;8.8861,-3.1196,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;9.0694,-1.7933,0;9.5681,-.9266,0;8.8854,-1.1106,0;.5453,.8899,0;8.4585,-5.3754,0;5.4285,-7.6452,0;1.1895,.8899,0;

Duplicates CHEMBL5195036_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195036_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195036_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195036_p7.sdf

Formula	C₂₅H₂₆N₃O₄
MW	432.5
InChIKey	JRRQEXQXACGBMZ-ZFGWXFQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.9194
PSA	95.48
MR	131.599
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.4637
PM7_Total_Energy_ev	-5154.30583
PM7_Electronic_Energy_ev	-42806.32367
PM7_Dipole_Debye	33.97041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.225
PM7_LUMO_Energy_ev	-4.151
PM7_COSMO_Area_square_ang	458.56
PM7_COSMO_Volue_cubic_ang	518.42
PM7_Electron_Affinity_ev	4.151
PM7_Ionization_Energy_ev	10.225
PM7_Energy_Gap_ev	6.074
PM7_Global_Hardness_ev	3.037
PM7_Global_Softness_ev	0.3292723081988805
PM7_Chemical_Potential_ev	-7.188
PM7_Electronigativity_ev	7.188
PM7_Back_Donation_Energy_ev	-0.75925
PM7_Electrophilicity_ev	8.506312808692789
OPENEYE_Name	3-hydroxy-~{N}-(3-methoxyphenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]benzamide
SMILES	c1cc(cc(c1)OC)NC(=O)c2cc(cc(c2)O)c3ccc(cc3)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	COc1cccc(c1)NC(=O)c1cc(O)cc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI	1/C25H25N3O4/c1-32-23-4-2-3-21(16-23)27-24(30)20-13-19(14-22(29)15-20)17-5-7-18(8-6-17)25(31)28-11-9-26-10-12-28/h2-8,13-16,26,29H,9-12H2,1H3,(H,27,30)/p+1/fC25H26N3O4/h26-27H/q+1
InChI_3D	1S/C25H25N3O4/c1-32-23-4-2-3-21(16-23)27-24(30)20-13-19(14-22(29)15-20)17-5-7-18(8-6-17)25(31)28-11-9-26-10-12-28/h2-8,13-16,26,29H,9-12H2,1H3,(H,27,30)/p+1
AuxInfo	1/1/N:25,1,6,7,2,3,4,5,21,22,23,24,8,9,10,11,12,14,13,15,16,18,17,20,19,26,28,27,31,30,29,32/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s9s12;s4d5;s8d10;s6d11;d7s11;d9s10;s14;s15;;;s21;s22;;s21s22;s19s23s24;s16s20;d19;d20;s18;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s28;s31;s26;/rC:11.0566,-4.3703,0;4.1269,-3.3829,0;3.2594,-4.8854,0;3.2564,-2.8803,0;2.3889,-4.3828,0;10.1899,-4.8691,0;11.0552,-3.3651,0;5.8568,-4.3841,0;4.9915,-5.8881,0;6.7265,-5.8856,0;9.3202,-3.3676,0;4.124,-4.3829,0;4.99,-4.8829,0;2.3829,-3.3777,0;6.725,-4.8804,0;9.3216,-4.3728,0;10.1869,-2.8587,0;5.8597,-6.3945,0;.8674,-2.5027,0;7.5896,-4.3779,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;9.3187,-1.3599,0;.8674,.5075,0;.8674,-1.5027,0;8.4571,-4.8754,0;.0014,-3.0027,0;7.5867,-3.3779,0;5.8612,-7.3945,0;10.1855,-1.8587,0;11.4897,-4.6203,0;4.5603,-3.1335,0;3.2601,-5.3854,0;3.2579,-2.3803,0;1.9566,-4.6341,0;10.1906,-5.3691,0;11.4886,-3.1158,0;5.8561,-3.8841,0;4.5581,-6.1374,0;7.1606,-6.1337,0;8.8861,-3.1196,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;9.0694,-1.7933,0;9.5681,-.9266,0;8.8854,-1.1106,0;.5453,.8899,0;8.4585,-5.3754,0;5.4285,-7.6452,0;1.1895,.8899,0;
Duplicates	CHEMBL5195036_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195036_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195036_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195036_p7.sdf