CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187853_p7 (2529794)

Formula C₂₅H₃₁N₃O₄

MW 437.54

InChIKey CIEZNQRPIHSCEO-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

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 4.37

logP 4.3905

PSA 83.31

MR 133.251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.94105

PM7_Total_Energy_ev -5227.04532

PM7_Electronic_Energy_ev -46251.50404

PM7_Dipole_Debye 24.95029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.667

PM7_LUMO_Energy_ev -1.393

PM7_COSMO_Area_square_ang 451.9

PM7_COSMO_Volue_cubic_ang 529.89

PM7_Electron_Affinity_ev 1.393

PM7_Ionization_Energy_ev 7.667

PM7_Energy_Gap_ev 6.274

PM7_Global_Hardness_ev 3.137

PM7_Global_Softness_ev 0.318775900541919

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -0.78425

PM7_Electrophilicity_ev 3.270784188715333

OPENEYE_Name 5-(4-cyclohexylpiperazin-4-ium-1-yl)-2-[(4-methoxybenzoyl)amino]benzoate

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2C(=O)[O-])N3CC[NH+](CC3)C4CCCCC4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)N1CC[NH+](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/h26-27H

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)/p+1

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:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-.26,4.8614,0;.6075,4.3639,0;-1.1275,4.3639,0;.6075,3.3587,0;-1.1275,3.3587,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.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;-.581,5.2448,0;.0611,5.2447,0;.7776,4.834,0;1.1,4.2775,0;-1.62,4.2776,0;-1.2976,4.8341,0;1.0997,3.4464,0;.7803,2.8895,0;-1.3004,2.8896,0;-1.6198,3.4466,0;-.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;-.5822,2.4686,0;.6174,-9.0854,0;1.1174,-9.9514,0;.4344,-9.7684,0;.4344,-4.758,0;1.1895,1.895,0;

Duplicates CHEMBL5187853_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187853_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187853_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187853_p7.sdf

Formula	C₂₅H₃₁N₃O₄
MW	437.54
InChIKey	CIEZNQRPIHSCEO-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
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	4.37
logP	4.3905
PSA	83.31
MR	133.251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.94105
PM7_Total_Energy_ev	-5227.04532
PM7_Electronic_Energy_ev	-46251.50404
PM7_Dipole_Debye	24.95029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.667
PM7_LUMO_Energy_ev	-1.393
PM7_COSMO_Area_square_ang	451.9
PM7_COSMO_Volue_cubic_ang	529.89
PM7_Electron_Affinity_ev	1.393
PM7_Ionization_Energy_ev	7.667
PM7_Energy_Gap_ev	6.274
PM7_Global_Hardness_ev	3.137
PM7_Global_Softness_ev	0.318775900541919
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-0.78425
PM7_Electrophilicity_ev	3.270784188715333
OPENEYE_Name	5-(4-cyclohexylpiperazin-4-ium-1-yl)-2-[(4-methoxybenzoyl)amino]benzoate
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2C(=O)[O-])N3CC[NH+](CC3)C4CCCCC4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)N1CC[NH+](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/h26-27H
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)/p+1
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:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-.26,4.8614,0;.6075,4.3639,0;-1.1275,4.3639,0;.6075,3.3587,0;-1.1275,3.3587,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.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;-.581,5.2448,0;.0611,5.2447,0;.7776,4.834,0;1.1,4.2775,0;-1.62,4.2776,0;-1.2976,4.8341,0;1.0997,3.4464,0;.7803,2.8895,0;-1.3004,2.8896,0;-1.6198,3.4466,0;-.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;-.5822,2.4686,0;.6174,-9.0854,0;1.1174,-9.9514,0;.4344,-9.7684,0;.4344,-4.758,0;1.1895,1.895,0;
Duplicates	CHEMBL5187853_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187853_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187853_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187853_p7.sdf