CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188288_p7 (2530259)

Formula C₂₅H₄₅N₉O₅P

MW 582.66

InChIKey KJFMBLIFDOZJPI-BYNAOWMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.51

logP 2.4047

PSA 163.03

MR 161.038

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.442

PM7_Total_Energy_ev -7000.25775

PM7_Electronic_Energy_ev -72198.19711

PM7_Dipole_Debye 8.58266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.615

PM7_LUMO_Energy_ev -3.14

PM7_COSMO_Area_square_ang 580.62

PM7_COSMO_Volue_cubic_ang 708.12

PM7_Electron_Affinity_ev 3.14

PM7_Ionization_Energy_ev 10.615

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -6.8775

PM7_Electronigativity_ev 6.8775

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 6.327760033444816

OPENEYE_Name 3-[4-[[[4-[[1-(2-diethoxyphosphorylethyl)piperidin-1-ium-4-yl]amino]-6-morpholino-pyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol

SMILES c1c(nc(nc1NC2CC[NH+](CC2)CCP(=O)(OCC)OCC)NCc3cn(nn3)CCCO)N4CCOCC4

Canonical_SMILES OCCCn1nnc(c1)CNc1nc(N[C@@H]2CC[N@H+](CC2)CCP(=O)(OCC)OCC)cc(n1)N1CCOCC1

InChI 1/C25H44N9O5P/c1-3-38-40(36,39-4-2)17-13-32-9-6-21(7-10-32)27-23-18-24(33-11-15-37-16-12-33)29-25(28-23)26-19-22-20-34(31-30-22)8-5-14-35/h18,20-21,35H,3-17,19H2,1-2H3,(H2,26,27,28,29)/p+1/fC25H45N9O5P/h26-27,32H/q+1

InChI_3D 1S/C25H44N9O5P/c1-3-38-40(36,39-4-2)17-13-32-9-6-21(7-10-32)27-23-18-24(33-11-15-37-16-12-33)29-25(28-23)26-19-22-20-34(31-30-22)8-5-14-35/h18,20-21,35H,3-17,19H2,1-2H3,(H2,26,27,28,29)/p+1

AuxInfo 1/1/N:16,17,22,23,19,7,8,20,9,10,11,12,21,24,13,14,25,1,18,2,15,3,5,4,6,34,33,28,27,26,29,32,31,30,37,35,36,38,39,40/E:(1,2)(3,4)(6,7)(9,10)(11,12)(15,16)(38,39)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s7;s8;;;s11;s12;s7s8;;;s3;;s19;;s16;s17;s19;s21;s3;s4d6;d5s6;d26;s2s20s29;s4s11s12;s9s10s21;s5s15;s6s18;;s13s14;s24;s22;s23;s25d35s38s39;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s33;s34;s37;s32;/rC:;1.8016,4.0937,0;2.608,3.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.7189,-2.1674,0;1.0891,-2.7624,0;3.0636,-3.1117,0;1.4338,-3.7067,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7334,-1.9976,0;7.1683,-3.1491,0;8.2784,-7.2439,0;2.6052,2.5026,0;.9334,6.6638,0;1.5212,5.8548,0;3.941,-4.7566,0;6.6708,-4.0166,0;7.4109,-6.7465,0;.3457,7.4729,0;4.8084,-5.2541,0;3.4192,4.09,0;.8674,1.5126,0;1.7348,0,0;3.1135,5.0438,0;2.1089,5.0457,0;-.8675,1.5026,0;2.4228,-3.8861,0;.8674,-1.4976,0;2.6023,1.5026,0;5.1785,-6.619,0;-2.6114,2.5028,0;-.2421,8.2819,0;6.1734,-4.8841,0;6.5434,-6.249,0;5.6759,-5.7516,0;-.4327,-.2506,0;1.3259,3.9398,0;2.7175,-1.6674,0;3.2112,-2.0797,0;.6561,-3.0124,0;.7681,-2.3791,0;3.4959,-2.8604,0;3.3869,-3.4931,0;1.4324,-4.2067,0;.9414,-3.793,0;-1.4074,.6161,0;-2.0505,.6133,0;-.6973,2.9728,0;-.375,2.4163,0;-2.7713,1.027,0;-3.0956,1.5811,0;-2.0604,3.3861,0;-1.4184,3.386,0;1.9035,-1.5274,0;7.602,-3.3978,0;6.7346,-2.9004,0;7.417,-2.7153,0;8.0297,-7.6777,0;8.5271,-6.8102,0;8.7121,-7.4927,0;3.1052,2.5011,0;2.1052,2.504,0;.5289,6.3699,0;1.338,6.9577,0;1.9257,6.1486,0;1.1167,5.5609,0;4.1897,-4.3229,0;3.6922,-5.1904,0;6.2371,-3.7679,0;7.1046,-4.2653,0;7.6596,-6.3127,0;7.1622,-7.1802,0;-.0588,7.179,0;.7502,7.7667,0;4.5597,-5.6878,0;5.0572,-4.8204,0;.4344,-1.7476,0;3.0346,1.2513,0;-.7393,8.2297,0;2.2514,-4.3558,0;

Duplicates CHEMBL5188288_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188288_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188288_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188288_p7.sdf

Formula	C₂₅H₄₅N₉O₅P
MW	582.66
InChIKey	KJFMBLIFDOZJPI-BYNAOWMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.51
logP	2.4047
PSA	163.03
MR	161.038
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.442
PM7_Total_Energy_ev	-7000.25775
PM7_Electronic_Energy_ev	-72198.19711
PM7_Dipole_Debye	8.58266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.615
PM7_LUMO_Energy_ev	-3.14
PM7_COSMO_Area_square_ang	580.62
PM7_COSMO_Volue_cubic_ang	708.12
PM7_Electron_Affinity_ev	3.14
PM7_Ionization_Energy_ev	10.615
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-6.8775
PM7_Electronigativity_ev	6.8775
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	6.327760033444816
OPENEYE_Name	3-[4-[[[4-[[1-(2-diethoxyphosphorylethyl)piperidin-1-ium-4-yl]amino]-6-morpholino-pyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol
SMILES	c1c(nc(nc1NC2CC[NH+](CC2)CCP(=O)(OCC)OCC)NCc3cn(nn3)CCCO)N4CCOCC4
Canonical_SMILES	OCCCn1nnc(c1)CNc1nc(N[C@@H]2CC[N@H+](CC2)CCP(=O)(OCC)OCC)cc(n1)N1CCOCC1
InChI	1/C25H44N9O5P/c1-3-38-40(36,39-4-2)17-13-32-9-6-21(7-10-32)27-23-18-24(33-11-15-37-16-12-33)29-25(28-23)26-19-22-20-34(31-30-22)8-5-14-35/h18,20-21,35H,3-17,19H2,1-2H3,(H2,26,27,28,29)/p+1/fC25H45N9O5P/h26-27,32H/q+1
InChI_3D	1S/C25H44N9O5P/c1-3-38-40(36,39-4-2)17-13-32-9-6-21(7-10-32)27-23-18-24(33-11-15-37-16-12-33)29-25(28-23)26-19-22-20-34(31-30-22)8-5-14-35/h18,20-21,35H,3-17,19H2,1-2H3,(H2,26,27,28,29)/p+1
AuxInfo	1/1/N:16,17,22,23,19,7,8,20,9,10,11,12,21,24,13,14,25,1,18,2,15,3,5,4,6,34,33,28,27,26,29,32,31,30,37,35,36,38,39,40/E:(1,2)(3,4)(6,7)(9,10)(11,12)(15,16)(38,39)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s7;s8;;;s11;s12;s7s8;;;s3;;s19;;s16;s17;s19;s21;s3;s4d6;d5s6;d26;s2s20s29;s4s11s12;s9s10s21;s5s15;s6s18;;s13s14;s24;s22;s23;s25d35s38s39;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s33;s34;s37;s32;/rC:;1.8016,4.0937,0;2.608,3.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.7189,-2.1674,0;1.0891,-2.7624,0;3.0636,-3.1117,0;1.4338,-3.7067,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7334,-1.9976,0;7.1683,-3.1491,0;8.2784,-7.2439,0;2.6052,2.5026,0;.9334,6.6638,0;1.5212,5.8548,0;3.941,-4.7566,0;6.6708,-4.0166,0;7.4109,-6.7465,0;.3457,7.4729,0;4.8084,-5.2541,0;3.4192,4.09,0;.8674,1.5126,0;1.7348,0,0;3.1135,5.0438,0;2.1089,5.0457,0;-.8675,1.5026,0;2.4228,-3.8861,0;.8674,-1.4976,0;2.6023,1.5026,0;5.1785,-6.619,0;-2.6114,2.5028,0;-.2421,8.2819,0;6.1734,-4.8841,0;6.5434,-6.249,0;5.6759,-5.7516,0;-.4327,-.2506,0;1.3259,3.9398,0;2.7175,-1.6674,0;3.2112,-2.0797,0;.6561,-3.0124,0;.7681,-2.3791,0;3.4959,-2.8604,0;3.3869,-3.4931,0;1.4324,-4.2067,0;.9414,-3.793,0;-1.4074,.6161,0;-2.0505,.6133,0;-.6973,2.9728,0;-.375,2.4163,0;-2.7713,1.027,0;-3.0956,1.5811,0;-2.0604,3.3861,0;-1.4184,3.386,0;1.9035,-1.5274,0;7.602,-3.3978,0;6.7346,-2.9004,0;7.417,-2.7153,0;8.0297,-7.6777,0;8.5271,-6.8102,0;8.7121,-7.4927,0;3.1052,2.5011,0;2.1052,2.504,0;.5289,6.3699,0;1.338,6.9577,0;1.9257,6.1486,0;1.1167,5.5609,0;4.1897,-4.3229,0;3.6922,-5.1904,0;6.2371,-3.7679,0;7.1046,-4.2653,0;7.6596,-6.3127,0;7.1622,-7.1802,0;-.0588,7.179,0;.7502,7.7667,0;4.5597,-5.6878,0;5.0572,-4.8204,0;.4344,-1.7476,0;3.0346,1.2513,0;-.7393,8.2297,0;2.2514,-4.3558,0;
Duplicates	CHEMBL5188288_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188288_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188288_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188288_p7.sdf