CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188802 (2530798)

Formula C₂₅H₂₅N₃O₄

MW 431.49

InChIKey PXZJTBBOZATUDO-NVVVNYRMNA-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 4.1753

PSA 82.11

MR 130.606

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.34069

PM7_Total_Energy_ev -5146.99934

PM7_Electronic_Energy_ev -42364.15368

PM7_Dipole_Debye 1.52927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.938

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 449.23

PM7_COSMO_Volue_cubic_ang 504.22

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 7.938

PM7_Energy_Gap_ev 7.114

PM7_Global_Hardness_ev 3.557

PM7_Global_Softness_ev 0.281135788585887

PM7_Chemical_Potential_ev -4.381

PM7_Electronigativity_ev 4.381

PM7_Back_Donation_Energy_ev -0.88925

PM7_Electrophilicity_ev 2.697942226595446

OPENEYE_Name 2-[(4-methoxybenzoyl)amino]-5-(4-phenylpiperazin-1-yl)benzoic acid

SMILES c1ccc(cc1)N2CCN(CC2)c3ccc(c(c3)C(=O)O)NC(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)N1CCN(CC1)c1ccccc1

InChI 1/C25H25N3O4/c1-32-21-10-7-18(8-11-21)24(29)26-23-12-9-20(17-22(23)25(30)31)28-15-13-27(14-16-28)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H,26,29)(H,30,31)/f/h26,30H

InChI_3D 1S/C25H25N3O4/c1-32-21-10-7-18(8-11-21)24(29)26-23-12-9-20(17-22(23)25(30)31)28-15-13-27(14-16-28)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H,26,29)(H,30,31)

AuxInfo 1/1/N:25,1,2,3,6,7,4,5,8,10,11,9,21,22,23,24,12,13,15,16,18,14,17,19,20,28,26,27,29,30,31,32/E:(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(30,31)/F:25,1,2,3,6,7,4,5,8,10,11,9,21,22,23,24,12,13,15,16,18,14,17,19,20,28,26,27,29,31,30,32/E:(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;s4d5;s12;d6s7;s8d12;s9d14;s10d11;s13;s14;;;s21;s22;;s15s21s22;s16s23s24;s17s19;d19;d20;s20;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s28;s31;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;2.6009,7.5205,0;.8659,7.5205,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,3.0101,0;1.7349,4.0153,0;2.6009,8.5257,0;.8659,8.5257,0;-.0001,3.0101,0;1.7334,7.023,0;-.0001,4.0153,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,4.523,0;1.7334,9.0334,0;1.7334,6.023,0;-.8676,4.5127,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5995,10.5334,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.523,0;2.5995,5.523,0;-1.7321,4.0102,0;-.8705,5.5127,0;1.7334,10.0334,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;3.0336,7.2699,0;.4333,7.2699,0;-.4338,-1.7566,0;2.1686,-1.7566,0;2.1675,2.7595,0;2.1686,4.264,0;3.0347,8.7744,0;.4322,8.7744,0;-.4327,2.7595,0;-.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;2.8495,10.1004,0;2.3495,10.9664,0;3.0325,10.7834,0;.4344,5.773,0;-1.3043,5.7615,0;

Duplicates CHEMBL5188802

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188802.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188802.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188802.sdf

Formula	C₂₅H₂₅N₃O₄
MW	431.49
InChIKey	PXZJTBBOZATUDO-NVVVNYRMNA-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	4.1753
PSA	82.11
MR	130.606
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.34069
PM7_Total_Energy_ev	-5146.99934
PM7_Electronic_Energy_ev	-42364.15368
PM7_Dipole_Debye	1.52927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.938
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	449.23
PM7_COSMO_Volue_cubic_ang	504.22
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	7.938
PM7_Energy_Gap_ev	7.114
PM7_Global_Hardness_ev	3.557
PM7_Global_Softness_ev	0.281135788585887
PM7_Chemical_Potential_ev	-4.381
PM7_Electronigativity_ev	4.381
PM7_Back_Donation_Energy_ev	-0.88925
PM7_Electrophilicity_ev	2.697942226595446
OPENEYE_Name	2-[(4-methoxybenzoyl)amino]-5-(4-phenylpiperazin-1-yl)benzoic acid
SMILES	c1ccc(cc1)N2CCN(CC2)c3ccc(c(c3)C(=O)O)NC(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)N1CCN(CC1)c1ccccc1
InChI	1/C25H25N3O4/c1-32-21-10-7-18(8-11-21)24(29)26-23-12-9-20(17-22(23)25(30)31)28-15-13-27(14-16-28)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H,26,29)(H,30,31)/f/h26,30H
InChI_3D	1S/C25H25N3O4/c1-32-21-10-7-18(8-11-21)24(29)26-23-12-9-20(17-22(23)25(30)31)28-15-13-27(14-16-28)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H,26,29)(H,30,31)
AuxInfo	1/1/N:25,1,2,3,6,7,4,5,8,10,11,9,21,22,23,24,12,13,15,16,18,14,17,19,20,28,26,27,29,30,31,32/E:(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(30,31)/F:25,1,2,3,6,7,4,5,8,10,11,9,21,22,23,24,12,13,15,16,18,14,17,19,20,28,26,27,29,31,30,32/E:(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;s4d5;s12;d6s7;s8d12;s9d14;s10d11;s13;s14;;;s21;s22;;s15s21s22;s16s23s24;s17s19;d19;d20;s20;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s28;s31;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;2.6009,7.5205,0;.8659,7.5205,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,3.0101,0;1.7349,4.0153,0;2.6009,8.5257,0;.8659,8.5257,0;-.0001,3.0101,0;1.7334,7.023,0;-.0001,4.0153,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,4.523,0;1.7334,9.0334,0;1.7334,6.023,0;-.8676,4.5127,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5995,10.5334,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.523,0;2.5995,5.523,0;-1.7321,4.0102,0;-.8705,5.5127,0;1.7334,10.0334,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;3.0336,7.2699,0;.4333,7.2699,0;-.4338,-1.7566,0;2.1686,-1.7566,0;2.1675,2.7595,0;2.1686,4.264,0;3.0347,8.7744,0;.4322,8.7744,0;-.4327,2.7595,0;-.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;2.8495,10.1004,0;2.3495,10.9664,0;3.0325,10.7834,0;.4344,5.773,0;-1.3043,5.7615,0;
Duplicates	CHEMBL5188802
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188802.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188802.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188802.sdf