CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197551_p0 (2540429)

Formula C₂₂H₃₈N₉O₅P

MW 539.57

InChIKey HNXQUZYSJADWOG-VMDZTELBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.78

logP 0.7562

PSA 172.83

MR 145.732

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.3178

PM7_Total_Energy_ev -6543.67962

PM7_Electronic_Energy_ev -63692.25222

PM7_Dipole_Debye 3.6961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev 0.252

PM7_COSMO_Area_square_ang 514.09

PM7_COSMO_Volue_cubic_ang 643.2

PM7_Electron_Affinity_ev -0.252

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 9.012

PM7_Global_Hardness_ev 4.506

PM7_Global_Softness_ev 0.22192632046160674

PM7_Chemical_Potential_ev -4.254

PM7_Electronigativity_ev 4.254

PM7_Back_Donation_Energy_ev -1.1265

PM7_Electrophilicity_ev 2.008046604527297

OPENEYE_Name 2-[4-[[2-[[1-(3-methoxypropyl)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)CCCOC)N4CCOCC4

Canonical_SMILES COCCCn1nnc(c1)CNc1nc(NC2CCN(CC2)CCP(=O)(O)O)cc(n1)N1CCOCC1

InChI 1/C22H38N9O5P/c1-35-11-2-5-31-17-19(27-28-31)16-23-22-25-20(15-21(26-22)30-8-12-36-13-9-30)24-18-3-6-29(7-4-18)10-14-37(32,33)34/h15,17-18H,2-14,16H2,1H3,(H2,32,33,34)(H2,23,24,25,26)/f/h23-24,32-33H

InChI_3D 1S/C22H38N9O5P/c1-35-11-2-5-31-17-19(27-28-31)16-23-22-25-20(15-21(26-22)30-8-12-36-13-9-30)24-18-3-6-29(7-4-18)10-14-37(32,33)34/h15,17-18H,2-14,16H2,1H3,(H2,32,33,34)(H2,23,24,25,26)

AuxInfo 1/1/N:16,18,7,8,19,9,10,11,12,20,21,13,14,22,1,17,2,15,3,5,4,6,31,30,25,24,23,26,29,28,27,32,34,35,36,33,37/E:(3,4)(6,7)(8,9)(12,13)(32,33,34)/F:16,18,7,8,19,9,10,11,12,20,21,13,14,22,1,17,2,15,3,5,4,6,31,30,25,24,23,26,29,28,27,34,35,32,36,33,37/E:(3,4)(6,7)(8,9)(12,13)(32,33)/rA:75nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s7;s8;;;s11;s12;s7s8;;s3;;s18;;s18;s20;s3;s4d6;d5s6;d23;s2s19s26;s4s11s12;s9s10s20;s5s15;s6s17;;s13s14;;;s16s21;s22d32s34s35;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s30;s31;s34;s35;/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;-.8298,9.091,0;2.6052,2.5026,0;.9334,6.6638,0;1.5212,5.8548,0;3.4153,-5.2005,0;.3457,7.4729,0;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;3.1618,-7.4221,0;4.4441,-8.0185,0;-.2421,8.2819,0;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;-.4253,9.3848,0;-1.2343,8.7971,0;-1.1237,9.4955,0;3.1052,2.5011,0;2.1052,2.504,0;1.338,6.9577,0;.5289,6.3699,0;1.9257,6.1486,0;1.1167,5.5609,0;2.9456,-5.3719,0;3.885,-5.029,0;.7502,7.7667,0;-.0588,7.179,0;4.2279,-5.9684,0;3.2885,-6.3113,0;.4344,-1.7476,0;3.0346,1.2513,0;3.0754,-7.9146,0;4.9366,-8.1049,0;

Duplicates CHEMBL5197551_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197551_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197551_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197551_p0.sdf

Formula	C₂₂H₃₈N₉O₅P
MW	539.57
InChIKey	HNXQUZYSJADWOG-VMDZTELBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.78
logP	0.7562
PSA	172.83
MR	145.732
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.3178
PM7_Total_Energy_ev	-6543.67962
PM7_Electronic_Energy_ev	-63692.25222
PM7_Dipole_Debye	3.6961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	0.252
PM7_COSMO_Area_square_ang	514.09
PM7_COSMO_Volue_cubic_ang	643.2
PM7_Electron_Affinity_ev	-0.252
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	9.012
PM7_Global_Hardness_ev	4.506
PM7_Global_Softness_ev	0.22192632046160674
PM7_Chemical_Potential_ev	-4.254
PM7_Electronigativity_ev	4.254
PM7_Back_Donation_Energy_ev	-1.1265
PM7_Electrophilicity_ev	2.008046604527297
OPENEYE_Name	2-[4-[[2-[[1-(3-methoxypropyl)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)CCCOC)N4CCOCC4
Canonical_SMILES	COCCCn1nnc(c1)CNc1nc(NC2CCN(CC2)CCP(=O)(O)O)cc(n1)N1CCOCC1
InChI	1/C22H38N9O5P/c1-35-11-2-5-31-17-19(27-28-31)16-23-22-25-20(15-21(26-22)30-8-12-36-13-9-30)24-18-3-6-29(7-4-18)10-14-37(32,33)34/h15,17-18H,2-14,16H2,1H3,(H2,32,33,34)(H2,23,24,25,26)/f/h23-24,32-33H
InChI_3D	1S/C22H38N9O5P/c1-35-11-2-5-31-17-19(27-28-31)16-23-22-25-20(15-21(26-22)30-8-12-36-13-9-30)24-18-3-6-29(7-4-18)10-14-37(32,33)34/h15,17-18H,2-14,16H2,1H3,(H2,32,33,34)(H2,23,24,25,26)
AuxInfo	1/1/N:16,18,7,8,19,9,10,11,12,20,21,13,14,22,1,17,2,15,3,5,4,6,31,30,25,24,23,26,29,28,27,32,34,35,36,33,37/E:(3,4)(6,7)(8,9)(12,13)(32,33,34)/F:16,18,7,8,19,9,10,11,12,20,21,13,14,22,1,17,2,15,3,5,4,6,31,30,25,24,23,26,29,28,27,34,35,32,36,33,37/E:(3,4)(6,7)(8,9)(12,13)(32,33)/rA:75nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s7;s8;;;s11;s12;s7s8;;s3;;s18;;s18;s20;s3;s4d6;d5s6;d23;s2s19s26;s4s11s12;s9s10s20;s5s15;s6s17;;s13s14;;;s16s21;s22d32s34s35;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s30;s31;s34;s35;/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;-.8298,9.091,0;2.6052,2.5026,0;.9334,6.6638,0;1.5212,5.8548,0;3.4153,-5.2005,0;.3457,7.4729,0;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;3.1618,-7.4221,0;4.4441,-8.0185,0;-.2421,8.2819,0;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;-.4253,9.3848,0;-1.2343,8.7971,0;-1.1237,9.4955,0;3.1052,2.5011,0;2.1052,2.504,0;1.338,6.9577,0;.5289,6.3699,0;1.9257,6.1486,0;1.1167,5.5609,0;2.9456,-5.3719,0;3.885,-5.029,0;.7502,7.7667,0;-.0588,7.179,0;4.2279,-5.9684,0;3.2885,-6.3113,0;.4344,-1.7476,0;3.0346,1.2513,0;3.0754,-7.9146,0;4.9366,-8.1049,0;
Duplicates	CHEMBL5197551_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197551_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197551_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197551_p0.sdf