CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188288_p0 (2530258)

Formula C₂₅H₄₄N₉O₅P

MW 581.65

InChIKey KJFMBLIFDOZJPI-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 14

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.51

logP 2.1905

PSA 161.83

MR 160.076

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.42836

PM7_Total_Energy_ev -6992.54547

PM7_Electronic_Energy_ev -69893.45548

PM7_Dipole_Debye 5.1659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 594.32

PM7_COSMO_Volue_cubic_ang 703.27

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.851

PM7_Global_Hardness_ev 4.4255

PM7_Global_Softness_ev 0.2259631680036154

PM7_Chemical_Potential_ev -4.3485

PM7_Electronigativity_ev 4.3485

PM7_Back_Donation_Energy_ev -1.106375

PM7_Electrophilicity_ev 2.1364198678115467

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

SMILES c1c(nc(nc1NC2CCN(CC2)CCP(=O)(OCC)OCC)NCc3cn(nn3)CCCO)N4CCOCC4

Canonical_SMILES OCCCn1nnc(c1)CNc1nc(NC2CCN(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)/f/h26-27H

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)

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:84nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.2697,-5.6754,0;.6335,-7.733,0;2.6052,2.5026,0;.9334,6.6638,0;1.5212,5.8548,0;2.7658,-4.8255,0;5.3304,-6.0183,0;1.5729,-7.39,0;.3457,7.4729,0;3.1087,-5.7648,0;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;3.7946,-7.6435,0;-2.6114,2.5028,0;-.2421,8.2819,0;4.391,-6.3612,0;2.5123,-7.0471,0;3.4516,-6.7042,0;-.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;6.0983,-5.2057,0;6.4412,-6.1451,0;6.7394,-5.5039,0;.805,-8.2026,0;.4621,-7.2633,0;.1639,-7.9044,0;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;2.2961,-4.9969,0;3.2355,-4.654,0;5.5018,-6.488,0;5.1589,-5.5486,0;1.4014,-6.9204,0;1.7444,-7.8597,0;-.0588,7.179,0;.7502,7.7667,0;3.5784,-5.5934,0;2.639,-5.9363,0;.4344,-1.7476,0;3.0346,1.2513,0;-.7393,8.2297,0;

Duplicates CHEMBL5188288_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188288_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188288_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188288_p0.sdf

Formula	C₂₅H₄₄N₉O₅P
MW	581.65
InChIKey	KJFMBLIFDOZJPI-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	14
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.51
logP	2.1905
PSA	161.83
MR	160.076
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.42836
PM7_Total_Energy_ev	-6992.54547
PM7_Electronic_Energy_ev	-69893.45548
PM7_Dipole_Debye	5.1659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	594.32
PM7_COSMO_Volue_cubic_ang	703.27
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.851
PM7_Global_Hardness_ev	4.4255
PM7_Global_Softness_ev	0.2259631680036154
PM7_Chemical_Potential_ev	-4.3485
PM7_Electronigativity_ev	4.3485
PM7_Back_Donation_Energy_ev	-1.106375
PM7_Electrophilicity_ev	2.1364198678115467
OPENEYE_Name	3-[4-[[[4-[[1-(2-diethoxyphosphorylethyl)-4-piperidyl]amino]-6-morpholino-pyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol
SMILES	c1c(nc(nc1NC2CCN(CC2)CCP(=O)(OCC)OCC)NCc3cn(nn3)CCCO)N4CCOCC4
Canonical_SMILES	OCCCn1nnc(c1)CNc1nc(NC2CCN(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)/f/h26-27H
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)
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:84nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.2697,-5.6754,0;.6335,-7.733,0;2.6052,2.5026,0;.9334,6.6638,0;1.5212,5.8548,0;2.7658,-4.8255,0;5.3304,-6.0183,0;1.5729,-7.39,0;.3457,7.4729,0;3.1087,-5.7648,0;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;3.7946,-7.6435,0;-2.6114,2.5028,0;-.2421,8.2819,0;4.391,-6.3612,0;2.5123,-7.0471,0;3.4516,-6.7042,0;-.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;6.0983,-5.2057,0;6.4412,-6.1451,0;6.7394,-5.5039,0;.805,-8.2026,0;.4621,-7.2633,0;.1639,-7.9044,0;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;2.2961,-4.9969,0;3.2355,-4.654,0;5.5018,-6.488,0;5.1589,-5.5486,0;1.4014,-6.9204,0;1.7444,-7.8597,0;-.0588,7.179,0;.7502,7.7667,0;3.5784,-5.5934,0;2.639,-5.9363,0;.4344,-1.7476,0;3.0346,1.2513,0;-.7393,8.2297,0;
Duplicates	CHEMBL5188288_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188288_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188288_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188288_p0.sdf