CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198747_p0 (2541674)

Formula C₂₄H₂₃N₃O₃

MW 401.46

InChIKey OJIAMGWMCRSERX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

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 2.4

logP 3.6966

PSA 81.67

MR 124.144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.94159

PM7_Total_Energy_ev -4702.41008

PM7_Electronic_Energy_ev -37912.3151

PM7_Dipole_Debye 3.46096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 426.28

PM7_COSMO_Volue_cubic_ang 477.59

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 3.070579940784604

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

SMILES c1ccc(cc1)NC(=O)c2cc(cc(c2)O)c3ccc(cc3)C(=O)N4CCNCC4

Canonical_SMILES Oc1cc(cc(c1)C(=O)Nc1ccccc1)c1ccc(cc1)C(=O)N1CCNCC1

InChI 1/C24H23N3O3/c28-22-15-19(14-20(16-22)23(29)26-21-4-2-1-3-5-21)17-6-8-18(9-7-17)24(30)27-12-10-25-11-13-27/h1-9,14-16,25,28H,10-13H2,(H,26,29)/f/h26H

InChI_3D 1S/C24H23N3O3/c28-22-15-19(14-20(16-22)23(29)26-21-4-2-1-3-5-21)17-6-8-18(9-7-17)24(30)27-12-10-25-11-13-27/h1-9,14-16,25,28H,10-13H2,(H,26,29)

AuxInfo 1/1/N:1,2,3,8,9,4,5,6,7,21,22,23,24,10,11,12,13,15,14,16,17,18,20,19,25,27,26,30,29,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;d10s11s13;s6d7;s10d12;d8s9;d11s12;s15;s16;;;s21;s22;s21s22;s19s23s24;s17s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s30;/rC:11.0598,3.3725,0;10.1937,2.8725,0;11.0656,4.3725,0;4.1269,3.3928,0;3.2594,4.8953,0;3.2564,2.8902,0;2.3889,4.3927,0;9.3247,3.3776,0;10.1965,4.8776,0;5.8568,4.394,0;4.9915,5.898,0;6.7265,5.8955,0;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;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;.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;11.4921,3.1212,0;10.193,2.3725,0;11.4997,4.6206,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;8.8917,3.1276,0;10.1994,5.3776,0;5.8561,3.894,0;4.5581,6.1474,0;7.1606,6.1436,0;-.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;.8674,-.9976,0;8.4585,5.3853,0;5.4285,7.6551,0;

Duplicates CHEMBL5198747_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198747_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198747_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198747_p0.sdf

Formula	C₂₄H₂₃N₃O₃
MW	401.46
InChIKey	OJIAMGWMCRSERX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
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	2.4
logP	3.6966
PSA	81.67
MR	124.144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.94159
PM7_Total_Energy_ev	-4702.41008
PM7_Electronic_Energy_ev	-37912.3151
PM7_Dipole_Debye	3.46096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	426.28
PM7_COSMO_Volue_cubic_ang	477.59
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	3.070579940784604
OPENEYE_Name	3-hydroxy-~{N}-phenyl-5-[4-(piperazine-1-carbonyl)phenyl]benzamide
SMILES	c1ccc(cc1)NC(=O)c2cc(cc(c2)O)c3ccc(cc3)C(=O)N4CCNCC4
Canonical_SMILES	Oc1cc(cc(c1)C(=O)Nc1ccccc1)c1ccc(cc1)C(=O)N1CCNCC1
InChI	1/C24H23N3O3/c28-22-15-19(14-20(16-22)23(29)26-21-4-2-1-3-5-21)17-6-8-18(9-7-17)24(30)27-12-10-25-11-13-27/h1-9,14-16,25,28H,10-13H2,(H,26,29)/f/h26H
InChI_3D	1S/C24H23N3O3/c28-22-15-19(14-20(16-22)23(29)26-21-4-2-1-3-5-21)17-6-8-18(9-7-17)24(30)27-12-10-25-11-13-27/h1-9,14-16,25,28H,10-13H2,(H,26,29)
AuxInfo	1/1/N:1,2,3,8,9,4,5,6,7,21,22,23,24,10,11,12,13,15,14,16,17,18,20,19,25,27,26,30,29,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;d10s11s13;s6d7;s10d12;d8s9;d11s12;s15;s16;;;s21;s22;s21s22;s19s23s24;s17s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s30;/rC:11.0598,3.3725,0;10.1937,2.8725,0;11.0656,4.3725,0;4.1269,3.3928,0;3.2594,4.8953,0;3.2564,2.8902,0;2.3889,4.3927,0;9.3247,3.3776,0;10.1965,4.8776,0;5.8568,4.394,0;4.9915,5.898,0;6.7265,5.8955,0;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;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;.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;11.4921,3.1212,0;10.193,2.3725,0;11.4997,4.6206,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;8.8917,3.1276,0;10.1994,5.3776,0;5.8561,3.894,0;4.5581,6.1474,0;7.1606,6.1436,0;-.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;.8674,-.9976,0;8.4585,5.3853,0;5.4285,7.6551,0;
Duplicates	CHEMBL5198747_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198747_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198747_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198747_p0.sdf