CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195036_p0 (2537697)

Formula C₂₅H₂₅N₃O₄

MW 431.49

InChIKey JRRQEXQXACGBMZ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.7052

PSA 90.9

MR 130.636

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.56013

PM7_Total_Energy_ev -5147.36212

PM7_Electronic_Energy_ev -42354.72321

PM7_Dipole_Debye 3.91561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 455.05

PM7_COSMO_Volue_cubic_ang 510.43

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 3.0258574055604037

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

SMILES c1cc(cc(c1)OC)NC(=O)c2cc(cc(c2)O)c3ccc(cc3)C(=O)N4CCNCC4

Canonical_SMILES COc1cccc(c1)NC(=O)c1cc(O)cc(c1)c1ccc(cc1)C(=O)N1CCNCC1

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)/f/h27H

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)

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:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.0566,4.3802,0;4.1269,3.3928,0;3.2594,4.8953,0;3.2564,2.8902,0;2.3889,4.3927,0;10.1899,4.879,0;11.0552,3.375,0;5.8568,4.394,0;4.9915,5.898,0;6.7265,5.8955,0;9.3202,3.3775,0;4.124,4.3928,0;4.99,4.8928,0;2.3829,3.3876,0;6.725,4.8903,0;9.3216,4.3827,0;10.1869,2.8686,0;5.8597,6.4044,0;.8674,2.5126,0;7.5896,4.3878,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;9.3187,1.3698,0;.8674,-.4976,0;.8674,1.5126,0;8.4571,4.8853,0;.0014,3.0126,0;7.5867,3.3878,0;5.8612,7.4044,0;10.1855,1.8686,0;11.4897,4.6302,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;10.1906,5.379,0;11.4886,3.1257,0;5.8561,3.894,0;4.5581,6.1474,0;7.1606,6.1436,0;8.8861,3.1295,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.0694,1.8032,0;9.5681,.9365,0;8.8854,1.1205,0;.8674,-.9976,0;8.4585,5.3853,0;5.4285,7.6551,0;

Duplicates CHEMBL5195036_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195036_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195036_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195036_p0.sdf

Formula	C₂₅H₂₅N₃O₄
MW	431.49
InChIKey	JRRQEXQXACGBMZ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.7052
PSA	90.9
MR	130.636
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.56013
PM7_Total_Energy_ev	-5147.36212
PM7_Electronic_Energy_ev	-42354.72321
PM7_Dipole_Debye	3.91561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	455.05
PM7_COSMO_Volue_cubic_ang	510.43
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	3.0258574055604037
OPENEYE_Name	3-hydroxy-~{N}-(3-methoxyphenyl)-5-[4-(piperazine-1-carbonyl)phenyl]benzamide
SMILES	c1cc(cc(c1)OC)NC(=O)c2cc(cc(c2)O)c3ccc(cc3)C(=O)N4CCNCC4
Canonical_SMILES	COc1cccc(c1)NC(=O)c1cc(O)cc(c1)c1ccc(cc1)C(=O)N1CCNCC1
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)/f/h27H
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)
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:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.0566,4.3802,0;4.1269,3.3928,0;3.2594,4.8953,0;3.2564,2.8902,0;2.3889,4.3927,0;10.1899,4.879,0;11.0552,3.375,0;5.8568,4.394,0;4.9915,5.898,0;6.7265,5.8955,0;9.3202,3.3775,0;4.124,4.3928,0;4.99,4.8928,0;2.3829,3.3876,0;6.725,4.8903,0;9.3216,4.3827,0;10.1869,2.8686,0;5.8597,6.4044,0;.8674,2.5126,0;7.5896,4.3878,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;9.3187,1.3698,0;.8674,-.4976,0;.8674,1.5126,0;8.4571,4.8853,0;.0014,3.0126,0;7.5867,3.3878,0;5.8612,7.4044,0;10.1855,1.8686,0;11.4897,4.6302,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;10.1906,5.379,0;11.4886,3.1257,0;5.8561,3.894,0;4.5581,6.1474,0;7.1606,6.1436,0;8.8861,3.1295,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.0694,1.8032,0;9.5681,.9365,0;8.8854,1.1205,0;.8674,-.9976,0;8.4585,5.3853,0;5.4285,7.6551,0;
Duplicates	CHEMBL5195036_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195036_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195036_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195036_p0.sdf