CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197551_p7 (2540430)

Formula C₂₂H₃₇N₉O₅P

MW 538.57

InChIKey HNXQUZYSJADWOG-QUFRMTMXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.11

logP 0.9704

PSA 174.03

MR 146.694

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.92762

PM7_Total_Energy_ev -6528.46402

PM7_Electronic_Energy_ev -66209.88623

PM7_Dipole_Debye 31.70783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.033

PM7_LUMO_Energy_ev 2.064

PM7_COSMO_Area_square_ang 476.7

PM7_COSMO_Volue_cubic_ang 631.95

PM7_Electron_Affinity_ev -2.064

PM7_Ionization_Energy_ev 3.033

PM7_Energy_Gap_ev 5.097

PM7_Global_Hardness_ev 2.5485

PM7_Global_Softness_ev 0.39238767902687854

PM7_Chemical_Potential_ev -0.4845

PM7_Electronigativity_ev 0.4845

PM7_Back_Donation_Energy_ev -0.637125

PM7_Electrophilicity_ev 0.046054590935844616

OPENEYE_Name ~{N}2-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-6-morpholino-~{N}4-[1-(2-phosphonatoethyl)piperidin-1-ium-4-yl]pyrimidine-2,4-diamine

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

Canonical_SMILES COCCCn1nnc(c1)CNc1nc(N[C@@H]2CC[N@H+](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)/p-1/fC22H37N9O5P/h23-24,29H/q-1

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)/p+1

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:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;4.5905,-5.1316,0;.3457,7.4729,0;5.458,-5.6291,0;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;6.8229,-5.2591,0;-2.6114,2.5028,0;5.828,-6.994,0;7.1929,-6.624,0;-.2421,8.2819,0;6.3254,-6.1266,0;-.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;4.3417,-5.5654,0;4.8392,-4.6979,0;.7502,7.7667,0;-.0588,7.179,0;5.7067,-5.1954,0;5.2092,-6.0628,0;.4344,-1.7476,0;3.0346,1.2513,0;2.9009,-4.7308,0;

Duplicates CHEMBL5197551_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197551_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197551_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197551_p7.sdf

Formula	C₂₂H₃₇N₉O₅P
MW	538.57
InChIKey	HNXQUZYSJADWOG-QUFRMTMXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.11
logP	0.9704
PSA	174.03
MR	146.694
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.92762
PM7_Total_Energy_ev	-6528.46402
PM7_Electronic_Energy_ev	-66209.88623
PM7_Dipole_Debye	31.70783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.033
PM7_LUMO_Energy_ev	2.064
PM7_COSMO_Area_square_ang	476.7
PM7_COSMO_Volue_cubic_ang	631.95
PM7_Electron_Affinity_ev	-2.064
PM7_Ionization_Energy_ev	3.033
PM7_Energy_Gap_ev	5.097
PM7_Global_Hardness_ev	2.5485
PM7_Global_Softness_ev	0.39238767902687854
PM7_Chemical_Potential_ev	-0.4845
PM7_Electronigativity_ev	0.4845
PM7_Back_Donation_Energy_ev	-0.637125
PM7_Electrophilicity_ev	0.046054590935844616
OPENEYE_Name	~{N}2-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-6-morpholino-~{N}4-[1-(2-phosphonatoethyl)piperidin-1-ium-4-yl]pyrimidine-2,4-diamine
SMILES	c1c(nc(nc1NC2CC[NH+](CC2)CCP(=O)([O-])[O-])NCc3cn(nn3)CCCOC)N4CCOCC4
Canonical_SMILES	COCCCn1nnc(c1)CNc1nc(N[C@@H]2CC[N@H+](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)/p-1/fC22H37N9O5P/h23-24,29H/q-1
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)/p+1
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:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;4.5905,-5.1316,0;.3457,7.4729,0;5.458,-5.6291,0;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;6.8229,-5.2591,0;-2.6114,2.5028,0;5.828,-6.994,0;7.1929,-6.624,0;-.2421,8.2819,0;6.3254,-6.1266,0;-.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;4.3417,-5.5654,0;4.8392,-4.6979,0;.7502,7.7667,0;-.0588,7.179,0;5.7067,-5.1954,0;5.2092,-6.0628,0;.4344,-1.7476,0;3.0346,1.2513,0;2.9009,-4.7308,0;
Duplicates	CHEMBL5197551_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197551_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197551_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197551_p7.sdf