CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195237 (2537926)

Formula C₂₆H₂₉N₄O₇PS

MW 572.57

InChIKey QUBIBXNGHBWWMD-TXNWBZENNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.81

logP 2.5216

PSA 187.42

MR 153.356

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.99378

PM7_Total_Energy_ev -6751.71577

PM7_Electronic_Energy_ev -61428.33576

PM7_Dipole_Debye 5.42718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 554.32

PM7_COSMO_Volue_cubic_ang 651.14

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 3.5812295087183403

OPENEYE_Name [4-[(2~{S})-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxo-2-[(2-phenylthiazole-4-carbonyl)amino]propyl]phenyl]phosphonic acid

SMILES c1ccc(cc1)c2nc(cs2)C(=O)NC(C(=O)N3CCN(CC3)C(=O)OCC)Cc4ccc(cc4)P(=O)(O)O

Canonical_SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1csc(n1)c1ccccc1)Cc1ccc(cc1)P(=O)(O)O

InChI 1/C26H29N4O7PS/c1-2-37-26(33)30-14-12-29(13-15-30)25(32)21(16-18-8-10-20(11-9-18)38(34,35)36)27-23(31)22-17-39-24(28-22)19-6-4-3-5-7-19/h3-11,17,21H,2,12-16H2,1H3,(H,27,31)(H2,34,35,36)/f/h27,34-35H

InChI_3D 1S/C26H29N4O7PS/c1-2-37-26(33)30-14-12-29(13-15-30)25(32)21(16-18-8-10-20(11-9-18)38(34,35)36)27-23(31)22-17-39-24(28-22)19-6-4-3-5-7-19/h3-11,17,21H,2,12-16H2,1H3,(H,27,31)(H2,34,35,36)/t21-/m0/s1

AuxInfo 1/1/N:23,25,1,2,3,4,5,6,7,8,9,19,20,21,22,24,10,12,11,13,26,14,16,15,17,18,30,27,28,29,31,32,33,34,35,36,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(34,35,36)/F:23,25,1,2,3,4,5,6,7,8,9,19,20,21,22,24,10,12,11,13,26,14,16,15,17,18,30,27,28,29,31,32,33,35,36,34,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(34,35)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;s11;s14;;;;;s19;s20;;s12;s23;s17s24;s14d15;s17s19s20;s18s21s22;s16s26;d16;d17;d18;;;;s18s25;s13d34s35s36;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s30;s35;s36;/rC:2.0243,-8.3099,0;1.2136,-7.7244,0;2.9391,-7.9058,0;1.3187,-6.7247,0;3.0441,-6.9061,0;-1.7278,-3.9976,0;-2.5953,-2.4951,0;-2.5983,-4.5002,0;-3.4658,-2.9977,0;2.9958,-3.8355,0;2.2345,-6.3105,0;-1.7307,-2.9976,0;-3.4717,-4.0028,0;2.0014,-3.7297,0;2.339,-5.316,0;1.5014,-2.8636,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,5.0126,0;-.8647,-2.4976,0;.0014,4.0126,0;.0014,-1.9976,0;1.5953,-4.645,0;.8674,-.4976,0;.8674,1.5126,0;.5014,-2.8636,0;2.0014,-1.9976,0;1.7334,-1.9976,0;1.7334,3.0126,0;-3.8378,-5.3688,0;-4.8378,-3.6368,0;-5.2038,-5.0028,0;.0014,3.0126,0;-4.3378,-4.5028,0;3.2084,-4.8129,0;1.9721,-8.8071,0;.7571,-7.9284,0;3.3432,-8.2002,0;.9133,-6.432,0;3.5015,-6.7041,0;-1.2944,-4.247,0;-2.5945,-1.9951,0;-2.5968,-5.0002,0;-3.8981,-2.7464,0;3.3297,-3.4634,0;-.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;-.4986,5.0126,0;.5014,5.0126,0;.0014,5.5126,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;.5014,4.0126,0;-.4986,4.0126,0;-.2486,-1.5646,0;.2514,-3.2966,0;-5.3378,-3.6368,0;-5.2038,-5.5028,0;

Duplicates CHEMBL5195237

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195237.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195237.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195237.sdf

Formula	C₂₆H₂₉N₄O₇PS
MW	572.57
InChIKey	QUBIBXNGHBWWMD-TXNWBZENNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.81
logP	2.5216
PSA	187.42
MR	153.356
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.99378
PM7_Total_Energy_ev	-6751.71577
PM7_Electronic_Energy_ev	-61428.33576
PM7_Dipole_Debye	5.42718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	554.32
PM7_COSMO_Volue_cubic_ang	651.14
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	3.5812295087183403
OPENEYE_Name	[4-[(2~{S})-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxo-2-[(2-phenylthiazole-4-carbonyl)amino]propyl]phenyl]phosphonic acid
SMILES	c1ccc(cc1)c2nc(cs2)C(=O)NC(C(=O)N3CCN(CC3)C(=O)OCC)Cc4ccc(cc4)P(=O)(O)O
Canonical_SMILES	CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1csc(n1)c1ccccc1)Cc1ccc(cc1)P(=O)(O)O
InChI	1/C26H29N4O7PS/c1-2-37-26(33)30-14-12-29(13-15-30)25(32)21(16-18-8-10-20(11-9-18)38(34,35)36)27-23(31)22-17-39-24(28-22)19-6-4-3-5-7-19/h3-11,17,21H,2,12-16H2,1H3,(H,27,31)(H2,34,35,36)/f/h27,34-35H
InChI_3D	1S/C26H29N4O7PS/c1-2-37-26(33)30-14-12-29(13-15-30)25(32)21(16-18-8-10-20(11-9-18)38(34,35)36)27-23(31)22-17-39-24(28-22)19-6-4-3-5-7-19/h3-11,17,21H,2,12-16H2,1H3,(H,27,31)(H2,34,35,36)/t21-/m0/s1
AuxInfo	1/1/N:23,25,1,2,3,4,5,6,7,8,9,19,20,21,22,24,10,12,11,13,26,14,16,15,17,18,30,27,28,29,31,32,33,34,35,36,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(34,35,36)/F:23,25,1,2,3,4,5,6,7,8,9,19,20,21,22,24,10,12,11,13,26,14,16,15,17,18,30,27,28,29,31,32,33,35,36,34,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(34,35)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;s11;s14;;;;;s19;s20;;s12;s23;s17s24;s14d15;s17s19s20;s18s21s22;s16s26;d16;d17;d18;;;;s18s25;s13d34s35s36;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s30;s35;s36;/rC:2.0243,-8.3099,0;1.2136,-7.7244,0;2.9391,-7.9058,0;1.3187,-6.7247,0;3.0441,-6.9061,0;-1.7278,-3.9976,0;-2.5953,-2.4951,0;-2.5983,-4.5002,0;-3.4658,-2.9977,0;2.9958,-3.8355,0;2.2345,-6.3105,0;-1.7307,-2.9976,0;-3.4717,-4.0028,0;2.0014,-3.7297,0;2.339,-5.316,0;1.5014,-2.8636,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,5.0126,0;-.8647,-2.4976,0;.0014,4.0126,0;.0014,-1.9976,0;1.5953,-4.645,0;.8674,-.4976,0;.8674,1.5126,0;.5014,-2.8636,0;2.0014,-1.9976,0;1.7334,-1.9976,0;1.7334,3.0126,0;-3.8378,-5.3688,0;-4.8378,-3.6368,0;-5.2038,-5.0028,0;.0014,3.0126,0;-4.3378,-4.5028,0;3.2084,-4.8129,0;1.9721,-8.8071,0;.7571,-7.9284,0;3.3432,-8.2002,0;.9133,-6.432,0;3.5015,-6.7041,0;-1.2944,-4.247,0;-2.5945,-1.9951,0;-2.5968,-5.0002,0;-3.8981,-2.7464,0;3.3297,-3.4634,0;-.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;-.4986,5.0126,0;.5014,5.0126,0;.0014,5.5126,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;.5014,4.0126,0;-.4986,4.0126,0;-.2486,-1.5646,0;.2514,-3.2966,0;-5.3378,-3.6368,0;-5.2038,-5.5028,0;
Duplicates	CHEMBL5195237
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195237.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195237.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195237.sdf