CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187853_p0 (2529793)

Formula C₂₅H₃₁N₃O₄

MW 437.54

InChIKey CIEZNQRPIHSCEO-NVVVNYRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.1763

PSA 82.11

MR 132.289

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.54748

PM7_Total_Energy_ev -5228.86982

PM7_Electronic_Energy_ev -44744.06242

PM7_Dipole_Debye 2.4953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.96

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 462.49

PM7_COSMO_Volue_cubic_ang 529.87

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 7.96

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -4.355

PM7_Electronigativity_ev 4.355

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 2.630516643550624

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

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2C(=O)O)N3CCN(CC3)C4CCCCC4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)N1CCN(CC1)C1CCCCC1

InChI 1/C25H31N3O4/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/h7-12,17,19H,2-6,13-16H2,1H3,(H,26,29)(H,30,31)/f/h26,30H

InChI_3D 1S/C25H31N3O4/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/h7-12,17,19H,2-6,13-16H2,1H3,(H,26,29)(H,30,31)

AuxInfo 1/1/N:25,15,16,17,18,19,1,2,3,5,6,4,22,23,20,21,7,8,24,10,12,9,11,13,14,28,27,26,29,30,31,32/E:(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(30,31)/F:25,15,16,17,18,19,1,2,3,5,6,4,22,23,20,21,7,8,24,10,12,9,11,13,14,28,27,26,29,31,30,32/E:(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;s8;s9;;s15;s15;s16;s17;;;s20;s21;s18s19;;s10s20s21;s22s23s24;s11s13;d13;d14;s14;s12s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s28;s31;/rC:.8659,-6.5055,0;2.6009,-6.5055,0;1.7349,-1.9951,0;1.7349,-3.0003,0;.8659,-7.5107,0;2.6009,-7.5107,0;-.0001,-1.9951,0;1.7334,-6.008,0;-.0001,-3.0003,0;.8674,-1.4976,0;.8674,-3.508,0;1.7334,-8.0184,0;1.7334,-5.008,0;-.8676,-3.4977,0;2.1627,4.8001,0;2.5056,3.8607,0;1.1787,4.9786,0;1.858,3.092,0;.5311,4.2098,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.2626,0;.8674,-9.5184,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-1.7321,-2.9952,0;-.8705,-4.4977,0;1.7334,-9.0184,0;.4333,-6.2549,0;3.0336,-6.2549,0;2.1675,-1.7445,0;2.1686,-3.249,0;.4322,-7.7594,0;3.0347,-7.7594,0;-.4328,-1.7445,0;2.1642,5.3001,0;2.6552,4.8864,0;2.9386,4.1107,0;2.8266,3.4774,0;.7464,5.2298,0;1.3515,5.4477,0;2.291,2.842,0;1.6879,2.6218,0;.0966,3.9624,0;.2112,4.5941,0;-.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;.3747,3.1777,0;.6174,-9.0854,0;1.1174,-9.9514,0;.4344,-9.7684,0;.4344,-4.758,0;-1.3043,-4.7465,0;

Duplicates CHEMBL5187853_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187853_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187853_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187853_p0.sdf

Formula	C₂₅H₃₁N₃O₄
MW	437.54
InChIKey	CIEZNQRPIHSCEO-NVVVNYRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.1763
PSA	82.11
MR	132.289
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.54748
PM7_Total_Energy_ev	-5228.86982
PM7_Electronic_Energy_ev	-44744.06242
PM7_Dipole_Debye	2.4953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.96
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	462.49
PM7_COSMO_Volue_cubic_ang	529.87
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	7.96
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-4.355
PM7_Electronigativity_ev	4.355
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	2.630516643550624
OPENEYE_Name	5-(4-cyclohexylpiperazin-1-yl)-2-[(4-methoxybenzoyl)amino]benzoic acid
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2C(=O)O)N3CCN(CC3)C4CCCCC4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)N1CCN(CC1)C1CCCCC1
InChI	1/C25H31N3O4/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/h7-12,17,19H,2-6,13-16H2,1H3,(H,26,29)(H,30,31)/f/h26,30H
InChI_3D	1S/C25H31N3O4/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/h7-12,17,19H,2-6,13-16H2,1H3,(H,26,29)(H,30,31)
AuxInfo	1/1/N:25,15,16,17,18,19,1,2,3,5,6,4,22,23,20,21,7,8,24,10,12,9,11,13,14,28,27,26,29,30,31,32/E:(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(30,31)/F:25,15,16,17,18,19,1,2,3,5,6,4,22,23,20,21,7,8,24,10,12,9,11,13,14,28,27,26,29,31,30,32/E:(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;s8;s9;;s15;s15;s16;s17;;;s20;s21;s18s19;;s10s20s21;s22s23s24;s11s13;d13;d14;s14;s12s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s28;s31;/rC:.8659,-6.5055,0;2.6009,-6.5055,0;1.7349,-1.9951,0;1.7349,-3.0003,0;.8659,-7.5107,0;2.6009,-7.5107,0;-.0001,-1.9951,0;1.7334,-6.008,0;-.0001,-3.0003,0;.8674,-1.4976,0;.8674,-3.508,0;1.7334,-8.0184,0;1.7334,-5.008,0;-.8676,-3.4977,0;2.1627,4.8001,0;2.5056,3.8607,0;1.1787,4.9786,0;1.858,3.092,0;.5311,4.2098,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.2626,0;.8674,-9.5184,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-1.7321,-2.9952,0;-.8705,-4.4977,0;1.7334,-9.0184,0;.4333,-6.2549,0;3.0336,-6.2549,0;2.1675,-1.7445,0;2.1686,-3.249,0;.4322,-7.7594,0;3.0347,-7.7594,0;-.4328,-1.7445,0;2.1642,5.3001,0;2.6552,4.8864,0;2.9386,4.1107,0;2.8266,3.4774,0;.7464,5.2298,0;1.3515,5.4477,0;2.291,2.842,0;1.6879,2.6218,0;.0966,3.9624,0;.2112,4.5941,0;-.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;.3747,3.1777,0;.6174,-9.0854,0;1.1174,-9.9514,0;.4344,-9.7684,0;.4344,-4.758,0;-1.3043,-4.7465,0;
Duplicates	CHEMBL5187853_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187853_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187853_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187853_p0.sdf