CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192849_p7 (2535296)

Formula C₂₅H₃₂N₄O₅

MW 468.55

InChIKey SFMOIKMWPZAFSE-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.9262

PSA 103.62

MR 138.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.19344

PM7_Total_Energy_ev -5722.34163

PM7_Electronic_Energy_ev -52700.57333

PM7_Dipole_Debye 14.73513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.033

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 467.63

PM7_COSMO_Volue_cubic_ang 567.24

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 8.033

PM7_Energy_Gap_ev 6.848

PM7_Global_Hardness_ev 3.424

PM7_Global_Softness_ev 0.29205607476635514

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -0.856

PM7_Electrophilicity_ev 3.1020562207943927

OPENEYE_Name 5-[4-[2-(diethylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]-2-[(4-methoxybenzoyl)amino]benzoate

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

Canonical_SMILES CCN(C(=O)C[NH+]1CCN(CC1)c1ccc(c(c1)C(=O)O)NC(=O)c1ccc(cc1)OC)CC

InChI 1/C25H32N4O5/c1-4-28(5-2)23(30)17-27-12-14-29(15-13-27)19-8-11-22(21(16-19)25(32)33)26-24(31)18-6-9-20(34-3)10-7-18/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,31)(H,32,33)/f/h26-27H

InChI_3D 1S/C25H32N4O5/c1-4-28(5-2)23(30)17-27-12-14-29(15-13-27)19-8-11-22(21(16-19)25(32)33)26-24(31)18-6-9-20(34-3)10-7-18/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,31)(H,32,33)/p+1

AuxInfo 1/1/N:20,21,22,24,25,1,2,3,5,6,4,18,19,16,17,7,23,8,10,12,9,11,15,13,14,28,27,29,26,32,30,31,33,34/E:(1,2)(4,5)(6,7)(9,10)(12,13)(14,15)(32,33)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;s8;s9;;;;s16;s17;;;;s15;s20;s21;s10s16s17;s18s19s23;s11s13;s15s24s25;d13;d14;d15;s14;s12s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;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;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.4048,4.9073,0;-1.8526,6.0858,0;.8674,-9.5184,0;-.2601,2.851,0;.4204,4.7317,0;-1.2084,5.321,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;-.5641,4.5562,0;2.5994,-4.508,0;-1.7321,-2.9952,0;-1.8888,3.4403,0;-.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;-.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;1.4926,4.415,0;1.3171,5.3995,0;1.8971,4.995,0;-1.4702,6.4079,0;-2.235,5.7636,0;-2.1748,6.4682,0;.6174,-9.0854,0;1.1174,-9.9514,0;.4344,-9.7684,0;.1223,3.1731,0;-.6425,2.5289,0;.3326,5.2239,0;.5081,4.2395,0;-1.5908,4.9988,0;-.826,5.6431,0;.4344,-4.758,0;1.1895,1.895,0;

Duplicates CHEMBL5192849_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192849_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192849_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192849_p7.sdf

Formula	C₂₅H₃₂N₄O₅
MW	468.55
InChIKey	SFMOIKMWPZAFSE-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.9262
PSA	103.62
MR	138.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.19344
PM7_Total_Energy_ev	-5722.34163
PM7_Electronic_Energy_ev	-52700.57333
PM7_Dipole_Debye	14.73513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.033
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	467.63
PM7_COSMO_Volue_cubic_ang	567.24
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	8.033
PM7_Energy_Gap_ev	6.848
PM7_Global_Hardness_ev	3.424
PM7_Global_Softness_ev	0.29205607476635514
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-0.856
PM7_Electrophilicity_ev	3.1020562207943927
OPENEYE_Name	5-[4-[2-(diethylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]-2-[(4-methoxybenzoyl)amino]benzoate
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2C(=O)[O-])N3CC[NH+](CC3)CC(=O)N(CC)CC)OC
Canonical_SMILES	CCN(C(=O)C[NH+]1CCN(CC1)c1ccc(c(c1)C(=O)O)NC(=O)c1ccc(cc1)OC)CC
InChI	1/C25H32N4O5/c1-4-28(5-2)23(30)17-27-12-14-29(15-13-27)19-8-11-22(21(16-19)25(32)33)26-24(31)18-6-9-20(34-3)10-7-18/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,31)(H,32,33)/f/h26-27H
InChI_3D	1S/C25H32N4O5/c1-4-28(5-2)23(30)17-27-12-14-29(15-13-27)19-8-11-22(21(16-19)25(32)33)26-24(31)18-6-9-20(34-3)10-7-18/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,31)(H,32,33)/p+1
AuxInfo	1/1/N:20,21,22,24,25,1,2,3,5,6,4,18,19,16,17,7,23,8,10,12,9,11,15,13,14,28,27,29,26,32,30,31,33,34/E:(1,2)(4,5)(6,7)(9,10)(12,13)(14,15)(32,33)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;s8;s9;;;;s16;s17;;;;s15;s20;s21;s10s16s17;s18s19s23;s11s13;s15s24s25;d13;d14;d15;s14;s12s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;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;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.4048,4.9073,0;-1.8526,6.0858,0;.8674,-9.5184,0;-.2601,2.851,0;.4204,4.7317,0;-1.2084,5.321,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;-.5641,4.5562,0;2.5994,-4.508,0;-1.7321,-2.9952,0;-1.8888,3.4403,0;-.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;-.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;1.4926,4.415,0;1.3171,5.3995,0;1.8971,4.995,0;-1.4702,6.4079,0;-2.235,5.7636,0;-2.1748,6.4682,0;.6174,-9.0854,0;1.1174,-9.9514,0;.4344,-9.7684,0;.1223,3.1731,0;-.6425,2.5289,0;.3326,5.2239,0;.5081,4.2395,0;-1.5908,4.9988,0;-.826,5.6431,0;.4344,-4.758,0;1.1895,1.895,0;
Duplicates	CHEMBL5192849_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192849_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192849_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192849_p7.sdf