CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196596_p0 (2539403)

Formula C₂₅H₂₅N₃O₃

MW 415.49

InChIKey AUDUNYBNHZBJCT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 4.005

PSA 81.67

MR 129.11

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.75602

PM7_Total_Energy_ev -4852.56809

PM7_Electronic_Energy_ev -40037.0648

PM7_Dipole_Debye 3.91091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 444.02

PM7_COSMO_Volue_cubic_ang 498.27

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 3.031157755508527

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

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

Canonical_SMILES Oc1cc(cc(c1)C(=O)Nc1cccc(c1)C)c1ccc(cc1)C(=O)N1CCNCC1

InChI 1/C25H25N3O3/c1-17-3-2-4-22(13-17)27-24(30)21-14-20(15-23(29)16-21)18-5-7-19(8-6-18)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/C25H25N3O3/c1-17-3-2-4-22(13-17)27-24(30)21-14-20(15-23(29)16-21)18-5-7-19(8-6-18)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:25,1,6,7,2,3,4,5,21,22,23,24,11,8,9,10,16,12,14,13,15,17,18,20,19,26,28,27,31,30,29/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s9s12;s4d5;s8d10;s6d11;d7s11;d9s10;s14;s15;;;s21;s22;s16;s21s22;s19s23s24;s17s20;d19;d20;s18;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:10.1937,2.8725,0;4.1269,3.3928,0;3.2594,4.8953,0;3.2564,2.8902,0;2.3889,4.3927,0;11.0598,3.3725,0;9.3247,3.3776,0;5.8568,4.394,0;4.9915,5.898,0;6.7265,5.8955,0;10.1965,4.8776,0;4.124,4.3928,0;4.99,4.8928,0;2.3829,3.3876,0;6.725,4.8903,0;11.0656,4.3725,0;9.3216,4.3827,0;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;11.9338,4.8687,0;.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;10.193,2.3725,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;11.4921,3.1212,0;8.8917,3.1276,0;5.8561,3.894,0;4.5581,6.1474,0;7.1606,6.1436,0;10.1994,5.3776,0;-.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;12.1819,4.4346,0;11.6857,5.3028,0;12.3679,5.1168,0;.8674,-.9976,0;8.4585,5.3853,0;5.4285,7.6551,0;

Duplicates CHEMBL5196596_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196596_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196596_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196596_p0.sdf

Formula	C₂₅H₂₅N₃O₃
MW	415.49
InChIKey	AUDUNYBNHZBJCT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	4.005
PSA	81.67
MR	129.11
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.75602
PM7_Total_Energy_ev	-4852.56809
PM7_Electronic_Energy_ev	-40037.0648
PM7_Dipole_Debye	3.91091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	444.02
PM7_COSMO_Volue_cubic_ang	498.27
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	3.031157755508527
OPENEYE_Name	3-hydroxy-~{N}-(m-tolyl)-5-[4-(piperazine-1-carbonyl)phenyl]benzamide
SMILES	c1cc(cc(c1)NC(=O)c2cc(cc(c2)O)c3ccc(cc3)C(=O)N4CCNCC4)C
Canonical_SMILES	Oc1cc(cc(c1)C(=O)Nc1cccc(c1)C)c1ccc(cc1)C(=O)N1CCNCC1
InChI	1/C25H25N3O3/c1-17-3-2-4-22(13-17)27-24(30)21-14-20(15-23(29)16-21)18-5-7-19(8-6-18)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/C25H25N3O3/c1-17-3-2-4-22(13-17)27-24(30)21-14-20(15-23(29)16-21)18-5-7-19(8-6-18)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:25,1,6,7,2,3,4,5,21,22,23,24,11,8,9,10,16,12,14,13,15,17,18,20,19,26,28,27,31,30,29/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s9s12;s4d5;s8d10;s6d11;d7s11;d9s10;s14;s15;;;s21;s22;s16;s21s22;s19s23s24;s17s20;d19;d20;s18;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:10.1937,2.8725,0;4.1269,3.3928,0;3.2594,4.8953,0;3.2564,2.8902,0;2.3889,4.3927,0;11.0598,3.3725,0;9.3247,3.3776,0;5.8568,4.394,0;4.9915,5.898,0;6.7265,5.8955,0;10.1965,4.8776,0;4.124,4.3928,0;4.99,4.8928,0;2.3829,3.3876,0;6.725,4.8903,0;11.0656,4.3725,0;9.3216,4.3827,0;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;11.9338,4.8687,0;.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;10.193,2.3725,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;11.4921,3.1212,0;8.8917,3.1276,0;5.8561,3.894,0;4.5581,6.1474,0;7.1606,6.1436,0;10.1994,5.3776,0;-.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;12.1819,4.4346,0;11.6857,5.3028,0;12.3679,5.1168,0;.8674,-.9976,0;8.4585,5.3853,0;5.4285,7.6551,0;
Duplicates	CHEMBL5196596_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196596_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196596_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196596_p0.sdf