CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196466_p7 (2539255)

Formula C₂₄H₂₄N₃O₃

MW 402.47

InChIKey MRPZTIYVGXTLMJ-JOVJXNBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.9108

PSA 86.25

MR 125.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.71655

PM7_Total_Energy_ev -4709.39197

PM7_Electronic_Energy_ev -38318.29759

PM7_Dipole_Debye 29.00134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.097

PM7_LUMO_Energy_ev -4.088

PM7_COSMO_Area_square_ang 423.56

PM7_COSMO_Volue_cubic_ang 478.85

PM7_Electron_Affinity_ev 4.088

PM7_Ionization_Energy_ev 10.097

PM7_Energy_Gap_ev 6.009

PM7_Global_Hardness_ev 3.0045

PM7_Global_Softness_ev 0.3328340822100183

PM7_Chemical_Potential_ev -7.0925

PM7_Electronigativity_ev 7.0925

PM7_Back_Donation_Energy_ev -0.751125

PM7_Electrophilicity_ev 8.37136898818439

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

SMILES c1ccc(cc1)NC(=O)c2cc(ccc2O)c3ccc(cc3)C(=O)N4CC[NH2+]CC4

Canonical_SMILES O=C(c1cc(ccc1O)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)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)/p+1/fC24H24N3O3/h25-26H/q+1

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)/p+1

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:54nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-9.325,-3.365,0;-8.459,-2.865,0;-9.3309,-4.365,0;-2.3921,-3.3829,0;-1.5246,-4.8854,0;-3.2523,-5.8829,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-7.5899,-3.3702,0;-8.4618,-4.8702,0;-4.1229,-6.3855,0;-4.1198,-4.3804,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.9904,-4.883,0;-7.5869,-4.3753,0;-4.9963,-5.8881,0;.8674,-2.5027,0;-5.8549,-4.3804,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,.5075,0;.8674,-1.5027,0;-6.7224,-4.8779,0;1.7334,-3.0027,0;-5.852,-3.3804,0;-5.8623,-6.3881,0;-9.7573,-3.1137,0;-8.4582,-2.365,0;-9.765,-4.6131,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-2.8189,-6.1323,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-7.1569,-3.1202,0;-8.4648,-5.3701,0;-4.1214,-6.8855,0;-4.1191,-3.8804,0;-.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;.5453,.8899,0;-6.7239,-5.3779,0;-5.8623,-6.8881,0;1.1895,.8899,0;

Duplicates CHEMBL5196466_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196466_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196466_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196466_p7.sdf

Formula	C₂₄H₂₄N₃O₃
MW	402.47
InChIKey	MRPZTIYVGXTLMJ-JOVJXNBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.9108
PSA	86.25
MR	125.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.71655
PM7_Total_Energy_ev	-4709.39197
PM7_Electronic_Energy_ev	-38318.29759
PM7_Dipole_Debye	29.00134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.097
PM7_LUMO_Energy_ev	-4.088
PM7_COSMO_Area_square_ang	423.56
PM7_COSMO_Volue_cubic_ang	478.85
PM7_Electron_Affinity_ev	4.088
PM7_Ionization_Energy_ev	10.097
PM7_Energy_Gap_ev	6.009
PM7_Global_Hardness_ev	3.0045
PM7_Global_Softness_ev	0.3328340822100183
PM7_Chemical_Potential_ev	-7.0925
PM7_Electronigativity_ev	7.0925
PM7_Back_Donation_Energy_ev	-0.751125
PM7_Electrophilicity_ev	8.37136898818439
OPENEYE_Name	2-hydroxy-~{N}-phenyl-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]benzamide
SMILES	c1ccc(cc1)NC(=O)c2cc(ccc2O)c3ccc(cc3)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	O=C(c1cc(ccc1O)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)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)/p+1/fC24H24N3O3/h25-26H/q+1
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)/p+1
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:54nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-9.325,-3.365,0;-8.459,-2.865,0;-9.3309,-4.365,0;-2.3921,-3.3829,0;-1.5246,-4.8854,0;-3.2523,-5.8829,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-7.5899,-3.3702,0;-8.4618,-4.8702,0;-4.1229,-6.3855,0;-4.1198,-4.3804,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.9904,-4.883,0;-7.5869,-4.3753,0;-4.9963,-5.8881,0;.8674,-2.5027,0;-5.8549,-4.3804,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,.5075,0;.8674,-1.5027,0;-6.7224,-4.8779,0;1.7334,-3.0027,0;-5.852,-3.3804,0;-5.8623,-6.3881,0;-9.7573,-3.1137,0;-8.4582,-2.365,0;-9.765,-4.6131,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-2.8189,-6.1323,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-7.1569,-3.1202,0;-8.4648,-5.3701,0;-4.1214,-6.8855,0;-4.1191,-3.8804,0;-.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;.5453,.8899,0;-6.7239,-5.3779,0;-5.8623,-6.8881,0;1.1895,.8899,0;
Duplicates	CHEMBL5196466_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196466_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196466_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196466_p7.sdf