CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189085_p7 (2531119)

Formula C₂₄H₃₂N₇O₅

MW 498.56

InChIKey JZYCFSXWTOHUTK-OJTWQRIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.09

logP -1.3992

PSA 188.69

MR 134.823

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.27542

PM7_Total_Energy_ev -6151.69169

PM7_Electronic_Energy_ev -61505.83291

PM7_Dipole_Debye 17.60003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.154

PM7_LUMO_Energy_ev -3.043

PM7_COSMO_Area_square_ang 455.74

PM7_COSMO_Volue_cubic_ang 592.63

PM7_Electron_Affinity_ev 3.043

PM7_Ionization_Energy_ev 11.154

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -7.0985

PM7_Electronigativity_ev 7.0985

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 6.212390858093946

OPENEYE_Name (2~{S})-4-[(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(o-tolyl)allyl]ammonio]-2-azaniumyl-butanoate

SMILES c1ccc(c(c1)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+])C

Canonical_SMILES OC(=O)[C@H](CC[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C/C=C/c1ccccc1C)[NH3+]

InChI 1/C24H31N7O5/c1-14-5-2-3-6-15(14)7-4-9-30(10-8-16(25)24(34)35)11-17-19(32)20(33)23(36-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,16-17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/p+1/fC24H32N7O5/h25,30H,26H2/q+1

InChI_3D 1S/C24H31N7O5/c1-14-5-2-3-6-15(14)7-4-9-30(10-8-16(25)24(34)35)11-17-19(32)20(33)23(36-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,16-17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/p+2/b7-4+/t16-,17+,19+,20+,23+/m0/s1

AuxInfo 1/1/N:19,2,1,13,4,3,12,22,20,23,21,5,6,8,7,24,17,9,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,32,34,33/E:(34,35)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;;d9;s9;s7;w12;;;s15;s15;s16;s8;s13;s17;;s22;s14s22;d5s10;s5d11;d6s9;s6s10s18;s11;s24;s20s21s23;d14;s17s18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;s30;s35;s36;s30;s31;/rC:-4.5507,-5.0491,0;-5.2975,-5.7142,0;-3.5995,-5.3578,0;-5.091,-6.698,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.393,-6.3415,0;-4.1377,-7.0166,0;.868,-.5079,0;.868,-1.515,0;;-2.4418,-6.6502,0;-1.6989,-5.9807,0;-1.6736,-9.1429,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.7782,-8.7293,0;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0311,-10.4027,0;.2034,-6.598,0;-1.8819,-8.1648,0;1.1523,-2.9869,0;-2.4165,-9.8123,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.6534,-4.5598,0;-5.7724,-5.5578,0;-3.2276,-5.0236,0;-5.4644,-7.0305,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3377,-7.1392,0;-1.8031,-5.4917,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-4.2675,-8.832,0;-3.2889,-8.6266,0;-3.6755,-9.2186,0;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;.0618,-8.6547,0;-.8894,-8.346,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.2468,-9.6058,0;-.433,1.25,0;.433,1.25,0;-.5555,-10.557,0;-1.5067,-10.2484,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;

Duplicates CHEMBL5189085_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189085_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189085_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189085_p7.sdf

Formula	C₂₄H₃₂N₇O₅
MW	498.56
InChIKey	JZYCFSXWTOHUTK-OJTWQRIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.09
logP	-1.3992
PSA	188.69
MR	134.823
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.27542
PM7_Total_Energy_ev	-6151.69169
PM7_Electronic_Energy_ev	-61505.83291
PM7_Dipole_Debye	17.60003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.154
PM7_LUMO_Energy_ev	-3.043
PM7_COSMO_Area_square_ang	455.74
PM7_COSMO_Volue_cubic_ang	592.63
PM7_Electron_Affinity_ev	3.043
PM7_Ionization_Energy_ev	11.154
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-7.0985
PM7_Electronigativity_ev	7.0985
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	6.212390858093946
OPENEYE_Name	(2~{S})-4-[(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(o-tolyl)allyl]ammonio]-2-azaniumyl-butanoate
SMILES	c1ccc(c(c1)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+])C
Canonical_SMILES	OC(=O)[C@H](CC[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C/C=C/c1ccccc1C)[NH3+]
InChI	1/C24H31N7O5/c1-14-5-2-3-6-15(14)7-4-9-30(10-8-16(25)24(34)35)11-17-19(32)20(33)23(36-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,16-17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/p+1/fC24H32N7O5/h25,30H,26H2/q+1
InChI_3D	1S/C24H31N7O5/c1-14-5-2-3-6-15(14)7-4-9-30(10-8-16(25)24(34)35)11-17-19(32)20(33)23(36-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,16-17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/p+2/b7-4+/t16-,17+,19+,20+,23+/m0/s1
AuxInfo	1/1/N:19,2,1,13,4,3,12,22,20,23,21,5,6,8,7,24,17,9,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,32,34,33/E:(34,35)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;;d9;s9;s7;w12;;;s15;s15;s16;s8;s13;s17;;s22;s14s22;d5s10;s5d11;d6s9;s6s10s18;s11;s24;s20s21s23;d14;s17s18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;s30;s35;s36;s30;s31;/rC:-4.5507,-5.0491,0;-5.2975,-5.7142,0;-3.5995,-5.3578,0;-5.091,-6.698,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.393,-6.3415,0;-4.1377,-7.0166,0;.868,-.5079,0;.868,-1.515,0;;-2.4418,-6.6502,0;-1.6989,-5.9807,0;-1.6736,-9.1429,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.7782,-8.7293,0;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0311,-10.4027,0;.2034,-6.598,0;-1.8819,-8.1648,0;1.1523,-2.9869,0;-2.4165,-9.8123,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.6534,-4.5598,0;-5.7724,-5.5578,0;-3.2276,-5.0236,0;-5.4644,-7.0305,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3377,-7.1392,0;-1.8031,-5.4917,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-4.2675,-8.832,0;-3.2889,-8.6266,0;-3.6755,-9.2186,0;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;.0618,-8.6547,0;-.8894,-8.346,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.2468,-9.6058,0;-.433,1.25,0;.433,1.25,0;-.5555,-10.557,0;-1.5067,-10.2484,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;
Duplicates	CHEMBL5189085_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189085_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189085_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189085_p7.sdf