CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196466_p0 (2539254)

Formula C₂₄H₂₃N₃O₃

MW 401.46

InChIKey MRPZTIYVGXTLMJ-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 3.08

logP 3.6966

PSA 81.67

MR 124.144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.74223

PM7_Total_Energy_ev -4702.38276

PM7_Electronic_Energy_ev -37805.95264

PM7_Dipole_Debye 3.7258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 419.59

PM7_COSMO_Volue_cubic_ang 471.44

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.9859418545730936

OPENEYE_Name 2-hydroxy-~{N}-phenyl-5-[4-(piperazine-1-carbonyl)phenyl]benzamide

SMILES c1ccc(cc1)NC(=O)c2cc(ccc2O)c3ccc(cc3)C(=O)N4CCNCC4

Canonical_SMILES O=C(c1cc(ccc1O)c1ccc(cc1)C(=O)N1CCNCC1)Nc1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,9,10,4,5,7,8,6,11,21,22,23,24,12,13,15,14,17,16,18,20,19,25,27,26,30,29,28/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2;d3;d6;;s4d5;s6d12s13;s7d8;s12;d9s10;s11d16;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:11.0598,3.3749,0;10.1937,2.8749,0;11.0657,4.3749,0;4.1269,3.3928,0;3.2594,4.8953,0;4.9871,5.8928,0;3.2564,2.8902,0;2.3889,4.3927,0;9.3247,3.3801,0;10.1966,4.8801,0;5.8577,6.3954,0;5.8546,4.3903,0;4.124,4.3928,0;4.99,4.8928,0;2.3829,3.3876,0;6.7252,4.8929,0;9.3217,4.3852,0;6.7311,5.898,0;.8674,2.5126,0;7.5897,4.3903,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;8.4572,4.8878,0;.0014,3.0126,0;7.5868,3.3903,0;7.5971,6.398,0;11.4921,3.1236,0;10.193,2.3749,0;11.4998,4.623,0;4.5603,3.1434,0;3.2601,5.3953,0;4.5538,6.1422,0;3.2579,2.3902,0;1.9566,4.644,0;8.8917,3.1301,0;10.1996,5.38,0;5.8562,6.8954,0;5.8539,3.8903,0;-.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;8.4587,5.3878,0;7.5971,6.898,0;

Duplicates CHEMBL5196466_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196466_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196466_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196466_p0.sdf

Formula	C₂₄H₂₃N₃O₃
MW	401.46
InChIKey	MRPZTIYVGXTLMJ-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	3.08
logP	3.6966
PSA	81.67
MR	124.144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.74223
PM7_Total_Energy_ev	-4702.38276
PM7_Electronic_Energy_ev	-37805.95264
PM7_Dipole_Debye	3.7258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	419.59
PM7_COSMO_Volue_cubic_ang	471.44
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.9859418545730936
OPENEYE_Name	2-hydroxy-~{N}-phenyl-5-[4-(piperazine-1-carbonyl)phenyl]benzamide
SMILES	c1ccc(cc1)NC(=O)c2cc(ccc2O)c3ccc(cc3)C(=O)N4CCNCC4
Canonical_SMILES	O=C(c1cc(ccc1O)c1ccc(cc1)C(=O)N1CCNCC1)Nc1ccccc1
InChI	1/C24H23N3O3/c28-22-11-10-19(16-21(22)23(29)26-20-4-2-1-3-5-20)17-6-8-18(9-7-17)24(30)27-14-12-25-13-15-27/h1-11,16,25,28H,12-15H2,(H,26,29)/f/h26H
InChI_3D	1S/C24H23N3O3/c28-22-11-10-19(16-21(22)23(29)26-20-4-2-1-3-5-20)17-6-8-18(9-7-17)24(30)27-14-12-25-13-15-27/h1-11,16,25,28H,12-15H2,(H,26,29)
AuxInfo	1/1/N:1,2,3,9,10,4,5,7,8,6,11,21,22,23,24,12,13,15,14,17,16,18,20,19,25,27,26,30,29,28/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2;d3;d6;;s4d5;s6d12s13;s7d8;s12;d9s10;s11d16;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:11.0598,3.3749,0;10.1937,2.8749,0;11.0657,4.3749,0;4.1269,3.3928,0;3.2594,4.8953,0;4.9871,5.8928,0;3.2564,2.8902,0;2.3889,4.3927,0;9.3247,3.3801,0;10.1966,4.8801,0;5.8577,6.3954,0;5.8546,4.3903,0;4.124,4.3928,0;4.99,4.8928,0;2.3829,3.3876,0;6.7252,4.8929,0;9.3217,4.3852,0;6.7311,5.898,0;.8674,2.5126,0;7.5897,4.3903,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;8.4572,4.8878,0;.0014,3.0126,0;7.5868,3.3903,0;7.5971,6.398,0;11.4921,3.1236,0;10.193,2.3749,0;11.4998,4.623,0;4.5603,3.1434,0;3.2601,5.3953,0;4.5538,6.1422,0;3.2579,2.3902,0;1.9566,4.644,0;8.8917,3.1301,0;10.1996,5.38,0;5.8562,6.8954,0;5.8539,3.8903,0;-.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;8.4587,5.3878,0;7.5971,6.898,0;
Duplicates	CHEMBL5196466_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196466_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196466_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196466_p0.sdf