CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188874_p7 (2530886)

Formula C₂₈H₃₉N₇O₇P

MW 616.63

InChIKey ZJTCYSPTLFEVPH-PPSOHILSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 84

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 14

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.04

logP 1.7362

PSA 179.75

MR 174.933

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.91503

PM7_Total_Energy_ev -7512.96432

PM7_Electronic_Energy_ev -77574.76538

PM7_Dipole_Debye 9.72394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.92

PM7_LUMO_Energy_ev 1.381

PM7_COSMO_Area_square_ang 572.31

PM7_COSMO_Volue_cubic_ang 714.44

PM7_Electron_Affinity_ev -1.381

PM7_Ionization_Energy_ev 3.92

PM7_Energy_Gap_ev 5.301

PM7_Global_Hardness_ev 2.6505

PM7_Global_Softness_ev 0.3772873042822109

PM7_Chemical_Potential_ev -1.2695

PM7_Electronigativity_ev 1.2695

PM7_Back_Donation_Energy_ev -0.662625

PM7_Electrophilicity_ev 0.3040238162610828

OPENEYE_Name butyl 4-[(2~{R})-2-[[6-(4-methylpiperazin-4-ium-1-yl)-2-phenyl-pyrimidine-4-carbonyl]amino]-3-phosphonato-propanoyl]piperazine-1-carboxylate

SMILES c1ccc(cc1)c2nc(cc(n2)N3CC[NH+](CC3)C)C(=O)NC(C(=O)N4CCN(CC4)C(=O)OCCCC)CP(=O)([O-])[O-]

Canonical_SMILES CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)c1cc(nc(n1)c1ccccc1)N1CC[N@H+](CC1)C

InChI 1/C28H40N7O7P/c1-3-4-18-42-28(38)35-16-14-34(15-17-35)27(37)23(20-43(39,40)41)30-26(36)22-19-24(33-12-10-32(2)11-13-33)31-25(29-22)21-8-6-5-7-9-21/h5-9,19,23H,3-4,10-18,20H2,1-2H3,(H,30,36)(H2,39,40,41)/p-1/fC28H39N7O7P/h30,32H/q-1

InChI_3D 1S/C28H40N7O7P/c1-3-4-18-42-28(38)35-16-14-34(15-17-35)27(37)23(20-43(39,40)41)30-26(36)22-19-24(33-12-10-32(2)11-13-33)31-25(29-22)21-8-6-5-7-9-21/h5-9,19,23H,3-4,10-18,20H2,1-2H3,(H,30,36)(H2,39,40,41)/p+1/t23-/m0/s1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,20,21,14,15,16,17,18,19,26,6,27,7,8,28,9,10,11,12,13,29,35,30,34,31,32,33,36,37,38,39,40,41,42,43/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40,41)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s7;s8;;;;;;;s16;s17;s14;s15;;;s22;s24;s25;;s12s27;s8d10;d9s10;s9s14s15;s12s16s17;s13s18s19;s20s21s23;s11s28;d11;d12;d13;;;;s13s26;s27d39s40s41;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s35;s34;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;;2.6023,1.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.6053,3.4976,0;-2.6169,7.5078,0;0,-1.9952,0;1.7348,-1.9952,0;-3.477,4.9927,0;-1.7422,4.9977,0;-3.4799,5.9978,0;-1.7451,6.0028,0;0,-3.0003,0;1.7348,-3.0003,0;-3.4959,12.0052,0;-.2601,-4.8462,0;-3.493,11.0052,0;-3.4901,10.0053,0;-3.4872,9.0053,0;-2.2353,2.1326,0;-1.7378,3.0001,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-2.6082,4.4976,0;-2.614,6.5078,0;.8674,-3.5078,0;-.8704,2.5026,0;-1.732,1.0001,0;-3.4699,2.9951,0;-1.7523,8.0103,0;-3.6003,1.7626,0;-1.8653,.7677,0;-3.2303,.3977,0;-3.4843,8.0053,0;-2.7328,1.2652,0;4.78,2.7515,0;4.7789,1.2521,0;3.4853,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;-.4327,-.2506,0;-.1701,-1.525,0;-.4925,-2.0816,0;2.2273,-2.0816,0;1.9049,-1.525,0;-3.6458,4.522,0;-3.9697,5.0776,0;-1.25,5.0855,0;-1.5707,4.528,0;-3.9719,5.9086,0;-3.6541,6.4664,0;-1.5737,6.4725,0;-1.2526,5.9164,0;-.4922,-2.9125,0;-.1728,-3.4695,0;1.9076,-3.4695,0;2.227,-2.9125,0;-3.9959,12.0038,0;-2.9959,12.0067,0;-3.4973,12.5052,0;.1223,-5.1683,0;-.6425,-4.5241,0;-.5822,-5.2286,0;-2.993,11.0067,0;-3.993,11.0038,0;-2.9901,10.0067,0;-3.9901,10.0038,0;-2.9872,9.0067,0;-3.9872,9.0038,0;-2.6691,2.3814,0;-1.8016,1.8839,0;-1.4891,3.4338,0;-.4381,2.7538,0;1.1895,-3.8902,0;

Duplicates CHEMBL5188874_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188874_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188874_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188874_p7.sdf

Formula	C₂₈H₃₉N₇O₇P
MW	616.63
InChIKey	ZJTCYSPTLFEVPH-PPSOHILSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	84
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	14
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.04
logP	1.7362
PSA	179.75
MR	174.933
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.91503
PM7_Total_Energy_ev	-7512.96432
PM7_Electronic_Energy_ev	-77574.76538
PM7_Dipole_Debye	9.72394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.92
PM7_LUMO_Energy_ev	1.381
PM7_COSMO_Area_square_ang	572.31
PM7_COSMO_Volue_cubic_ang	714.44
PM7_Electron_Affinity_ev	-1.381
PM7_Ionization_Energy_ev	3.92
PM7_Energy_Gap_ev	5.301
PM7_Global_Hardness_ev	2.6505
PM7_Global_Softness_ev	0.3772873042822109
PM7_Chemical_Potential_ev	-1.2695
PM7_Electronigativity_ev	1.2695
PM7_Back_Donation_Energy_ev	-0.662625
PM7_Electrophilicity_ev	0.3040238162610828
OPENEYE_Name	butyl 4-[(2~{R})-2-[[6-(4-methylpiperazin-4-ium-1-yl)-2-phenyl-pyrimidine-4-carbonyl]amino]-3-phosphonato-propanoyl]piperazine-1-carboxylate
SMILES	c1ccc(cc1)c2nc(cc(n2)N3CC[NH+](CC3)C)C(=O)NC(C(=O)N4CCN(CC4)C(=O)OCCCC)CP(=O)([O-])[O-]
Canonical_SMILES	CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)c1cc(nc(n1)c1ccccc1)N1CC[N@H+](CC1)C
InChI	1/C28H40N7O7P/c1-3-4-18-42-28(38)35-16-14-34(15-17-35)27(37)23(20-43(39,40)41)30-26(36)22-19-24(33-12-10-32(2)11-13-33)31-25(29-22)21-8-6-5-7-9-21/h5-9,19,23H,3-4,10-18,20H2,1-2H3,(H,30,36)(H2,39,40,41)/p-1/fC28H39N7O7P/h30,32H/q-1
InChI_3D	1S/C28H40N7O7P/c1-3-4-18-42-28(38)35-16-14-34(15-17-35)27(37)23(20-43(39,40)41)30-26(36)22-19-24(33-12-10-32(2)11-13-33)31-25(29-22)21-8-6-5-7-9-21/h5-9,19,23H,3-4,10-18,20H2,1-2H3,(H,30,36)(H2,39,40,41)/p+1/t23-/m0/s1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,20,21,14,15,16,17,18,19,26,6,27,7,8,28,9,10,11,12,13,29,35,30,34,31,32,33,36,37,38,39,40,41,42,43/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40,41)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s7;s8;;;;;;;s16;s17;s14;s15;;;s22;s24;s25;;s12s27;s8d10;d9s10;s9s14s15;s12s16s17;s13s18s19;s20s21s23;s11s28;d11;d12;d13;;;;s13s26;s27d39s40s41;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s35;s34;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;;2.6023,1.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.6053,3.4976,0;-2.6169,7.5078,0;0,-1.9952,0;1.7348,-1.9952,0;-3.477,4.9927,0;-1.7422,4.9977,0;-3.4799,5.9978,0;-1.7451,6.0028,0;0,-3.0003,0;1.7348,-3.0003,0;-3.4959,12.0052,0;-.2601,-4.8462,0;-3.493,11.0052,0;-3.4901,10.0053,0;-3.4872,9.0053,0;-2.2353,2.1326,0;-1.7378,3.0001,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-2.6082,4.4976,0;-2.614,6.5078,0;.8674,-3.5078,0;-.8704,2.5026,0;-1.732,1.0001,0;-3.4699,2.9951,0;-1.7523,8.0103,0;-3.6003,1.7626,0;-1.8653,.7677,0;-3.2303,.3977,0;-3.4843,8.0053,0;-2.7328,1.2652,0;4.78,2.7515,0;4.7789,1.2521,0;3.4853,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;-.4327,-.2506,0;-.1701,-1.525,0;-.4925,-2.0816,0;2.2273,-2.0816,0;1.9049,-1.525,0;-3.6458,4.522,0;-3.9697,5.0776,0;-1.25,5.0855,0;-1.5707,4.528,0;-3.9719,5.9086,0;-3.6541,6.4664,0;-1.5737,6.4725,0;-1.2526,5.9164,0;-.4922,-2.9125,0;-.1728,-3.4695,0;1.9076,-3.4695,0;2.227,-2.9125,0;-3.9959,12.0038,0;-2.9959,12.0067,0;-3.4973,12.5052,0;.1223,-5.1683,0;-.6425,-4.5241,0;-.5822,-5.2286,0;-2.993,11.0067,0;-3.993,11.0038,0;-2.9901,10.0067,0;-3.9901,10.0038,0;-2.9872,9.0067,0;-3.9872,9.0038,0;-2.6691,2.3814,0;-1.8016,1.8839,0;-1.4891,3.4338,0;-.4381,2.7538,0;1.1895,-3.8902,0;
Duplicates	CHEMBL5188874_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188874_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188874_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188874_p7.sdf