CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193381_p0 (2535872)

Formula C₂₀H₃₄N₉O₅P

MW 511.52

InChIKey CIAIXOCMFCWMMC-JBHDKPNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 14

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.02

logP -0.288

PSA 183.83

MR 136.194

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.52108

PM7_Total_Energy_ev -6244.0053

PM7_Electronic_Energy_ev -57900.97186

PM7_Dipole_Debye 3.38528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev 0.215

PM7_COSMO_Area_square_ang 489.14

PM7_COSMO_Volue_cubic_ang 594.04

PM7_Electron_Affinity_ev -0.215

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -4.1895

PM7_Electronigativity_ev 4.1895

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 1.9924974741741401

OPENEYE_Name 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholino-pyrimidin-4-yl]amino]-1-piperidyl]ethylphosphonic acid

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

Canonical_SMILES OCCn1nnc(c1)CNc1nc(NC2CCN(CC2)CCP(=O)(O)O)cc(n1)N1CCOCC1

InChI 1/C20H34N9O5P/c30-9-5-29-15-17(25-26-29)14-21-20-23-18(13-19(24-20)28-6-10-34-11-7-28)22-16-1-3-27(4-2-16)8-12-35(31,32)33/h13,15-16,30H,1-12,14H2,(H2,31,32,33)(H2,21,22,23,24)/f/h21-22,31-32H

InChI_3D 1S/C20H34N9O5P/c30-9-5-29-15-17(25-26-29)14-21-20-23-18(13-19(24-20)28-6-10-34-11-7-28)22-16-1-3-27(4-2-16)8-12-35(31,32)33/h13,15-16,30H,1-12,14H2,(H2,31,32,33)(H2,21,22,23,24)

AuxInfo 1/1/N:7,8,9,10,17,11,12,18,19,13,14,20,1,16,2,15,3,5,4,6,29,28,23,22,21,24,27,26,25,32,30,33,34,31,35/E:(1,2)(3,4)(6,7)(10,11)(31,32,33)/F:7,8,9,10,17,11,12,18,19,13,14,20,1,16,2,15,3,5,4,6,29,28,23,22,21,24,27,26,25,32,33,34,30,31,35/E:(1,2)(3,4)(6,7)(10,11)(31,32)/rA:69nCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s7;s8;;;s11;s12;s7s8;s3;;;s17;s18;s3;s4d6;d5s6;d21;s2s17s24;s4s11s12;s9s10s18;s5s15;s6s16;;s13s14;s19;;;s20d30s33s34;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s28;s29;s32;s33;s34;/rC:;1.8016,4.0937,0;2.608,3.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.3684,-2.5424,0;1.7387,-3.1374,0;3.7132,-3.4867,0;2.0834,-4.0817,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;2.3829,-2.3726,0;2.6052,2.5026,0;1.5212,5.8548,0;3.4153,-5.2005,0;.9334,6.6638,0;3.7582,-6.1398,0;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;3.0724,-4.2611,0;.8674,-1.4976,0;2.6023,1.5026,0;5.0405,-6.7362,0;-2.6114,2.5028,0;.3457,7.4729,0;3.1618,-7.4221,0;4.4441,-8.0185,0;4.1012,-7.0792,0;-.4327,-.2506,0;1.3259,3.9398,0;3.367,-2.0424,0;3.8607,-2.4547,0;1.3056,-3.3874,0;1.4176,-2.7541,0;4.1454,-3.2354,0;4.0364,-3.8681,0;2.0819,-4.5817,0;1.5909,-4.168,0;-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;2.553,-1.9024,0;3.1052,2.5011,0;2.1052,2.504,0;1.9257,6.1486,0;1.1167,5.5609,0;2.9456,-5.3719,0;3.885,-5.029,0;.5289,6.3699,0;1.338,6.9577,0;4.2279,-5.9684,0;3.2885,-6.3113,0;.4344,-1.7476,0;3.0346,1.2513,0;-.1516,7.4206,0;3.0754,-7.9146,0;4.9366,-8.1049,0;

Duplicates CHEMBL5193381_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193381_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193381_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193381_p0.sdf

Formula	C₂₀H₃₄N₉O₅P
MW	511.52
InChIKey	CIAIXOCMFCWMMC-JBHDKPNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	14
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.02
logP	-0.288
PSA	183.83
MR	136.194
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.52108
PM7_Total_Energy_ev	-6244.0053
PM7_Electronic_Energy_ev	-57900.97186
PM7_Dipole_Debye	3.38528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	0.215
PM7_COSMO_Area_square_ang	489.14
PM7_COSMO_Volue_cubic_ang	594.04
PM7_Electron_Affinity_ev	-0.215
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-4.1895
PM7_Electronigativity_ev	4.1895
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	1.9924974741741401
OPENEYE_Name	2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholino-pyrimidin-4-yl]amino]-1-piperidyl]ethylphosphonic acid
SMILES	c1c(nc(nc1NC2CCN(CC2)CCP(=O)(O)O)NCc3cn(nn3)CCO)N4CCOCC4
Canonical_SMILES	OCCn1nnc(c1)CNc1nc(NC2CCN(CC2)CCP(=O)(O)O)cc(n1)N1CCOCC1
InChI	1/C20H34N9O5P/c30-9-5-29-15-17(25-26-29)14-21-20-23-18(13-19(24-20)28-6-10-34-11-7-28)22-16-1-3-27(4-2-16)8-12-35(31,32)33/h13,15-16,30H,1-12,14H2,(H2,31,32,33)(H2,21,22,23,24)/f/h21-22,31-32H
InChI_3D	1S/C20H34N9O5P/c30-9-5-29-15-17(25-26-29)14-21-20-23-18(13-19(24-20)28-6-10-34-11-7-28)22-16-1-3-27(4-2-16)8-12-35(31,32)33/h13,15-16,30H,1-12,14H2,(H2,31,32,33)(H2,21,22,23,24)
AuxInfo	1/1/N:7,8,9,10,17,11,12,18,19,13,14,20,1,16,2,15,3,5,4,6,29,28,23,22,21,24,27,26,25,32,30,33,34,31,35/E:(1,2)(3,4)(6,7)(10,11)(31,32,33)/F:7,8,9,10,17,11,12,18,19,13,14,20,1,16,2,15,3,5,4,6,29,28,23,22,21,24,27,26,25,32,33,34,30,31,35/E:(1,2)(3,4)(6,7)(10,11)(31,32)/rA:69nCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s7;s8;;;s11;s12;s7s8;s3;;;s17;s18;s3;s4d6;d5s6;d21;s2s17s24;s4s11s12;s9s10s18;s5s15;s6s16;;s13s14;s19;;;s20d30s33s34;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s28;s29;s32;s33;s34;/rC:;1.8016,4.0937,0;2.608,3.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.3684,-2.5424,0;1.7387,-3.1374,0;3.7132,-3.4867,0;2.0834,-4.0817,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;2.3829,-2.3726,0;2.6052,2.5026,0;1.5212,5.8548,0;3.4153,-5.2005,0;.9334,6.6638,0;3.7582,-6.1398,0;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;3.0724,-4.2611,0;.8674,-1.4976,0;2.6023,1.5026,0;5.0405,-6.7362,0;-2.6114,2.5028,0;.3457,7.4729,0;3.1618,-7.4221,0;4.4441,-8.0185,0;4.1012,-7.0792,0;-.4327,-.2506,0;1.3259,3.9398,0;3.367,-2.0424,0;3.8607,-2.4547,0;1.3056,-3.3874,0;1.4176,-2.7541,0;4.1454,-3.2354,0;4.0364,-3.8681,0;2.0819,-4.5817,0;1.5909,-4.168,0;-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;2.553,-1.9024,0;3.1052,2.5011,0;2.1052,2.504,0;1.9257,6.1486,0;1.1167,5.5609,0;2.9456,-5.3719,0;3.885,-5.029,0;.5289,6.3699,0;1.338,6.9577,0;4.2279,-5.9684,0;3.2885,-6.3113,0;.4344,-1.7476,0;3.0346,1.2513,0;-.1516,7.4206,0;3.0754,-7.9146,0;4.9366,-8.1049,0;
Duplicates	CHEMBL5193381_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193381_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193381_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193381_p0.sdf