CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190196_p0_t1 (2532372)

Formula C₂₃H₂₉N₈O₇

MW 529.53

InChIKey LVKTWJHZUHJGAI-CEBCKLEGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -2.48

logP -1.2762

PSA 234.51

MR 138.679

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.8094

PM7_Total_Energy_ev -6761.46886

PM7_Electronic_Energy_ev -66885.27516

PM7_Dipole_Debye 16.11646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.076

PM7_LUMO_Energy_ev -3.908

PM7_COSMO_Area_square_ang 454.68

PM7_COSMO_Volue_cubic_ang 607.82

PM7_Electron_Affinity_ev 3.908

PM7_Ionization_Energy_ev 11.076

PM7_Energy_Gap_ev 7.168

PM7_Global_Hardness_ev 3.584

PM7_Global_Softness_ev 0.27901785714285715

PM7_Chemical_Potential_ev -7.492

PM7_Electronigativity_ev 7.492

PM7_Back_Donation_Energy_ev -0.896

PM7_Electrophilicity_ev 7.8306450892857145

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-(3-nitrophenyl)allyl]ammonio]-2-azaniumyl-butanoate

SMILES c1cc(cc(c1)N(=O)=O)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+]

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/c1cccc(c1)N(=O)=O)[NH3+]

InChI 1/C23H28N8O7/c24-15(23(34)35)6-8-29(7-2-4-13-3-1-5-14(9-13)31(36)37)10-16-18(32)19(33)22(38-16)30-12-28-17-20(25)26-11-27-21(17)30/h1-5,9,11-12,15-16,18-19,22,32-33H,6-8,10,24H2,(H,34,35)(H2,25,26,27)/p+1/fC23H29N8O7/h24,29H,25H2/q+1

InChI_3D 1S/C23H28N8O7/c24-15(23(34)35)6-8-29(7-2-4-13-3-1-5-14(9-13)31(36)37)10-16-18(32)19(33)22(38-16)30-12-28-17-20(25)26-11-27-21(17)30/h1-5,9,11-12,15-16,18-19,22,32-33H,6-8,10,24H2,(H,34,35)(H2,25,26,27)/p+2/b4-2+/t15-,16+,18+,19+,22+/m0/s1

AuxInfo 1/1/N:1,13,2,12,3,21,19,22,4,20,5,6,7,9,23,17,8,15,16,11,10,18,14,30,28,25,24,26,31,27,29,37,38,32,33,34,35,36/E:(34,35)(36,37)/F:m/E:m/CRV:31.5/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;s7;w12;;;s15;s15;s16;s13;s17;;s21;s14s21;d5s10;s5d11;d6s8;s6s10s18;s11;s9;s23;s19s20s22;s14;d14;d29;d29;s17s18;s15;s16;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;s28;s30;s30;s30;s31;s37;s38;/rC:-5.0894,-6.7054,0;-4.1369,-7.0099,0;-5.3002,-5.7226,0;-3.6038,-5.3587,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.393,-6.3415,0;.868,-.5079,0;-4.5585,-5.0442,0;.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;-.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;-4.7682,-4.0665,0;-1.0311,-10.4027,0;.2034,-6.598,0;-2.4165,-9.8123,0;-1.8819,-8.1648,0;-5.7199,-3.7592,0;-4.0264,-3.396,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.4599,-7.0412,0;-4.032,-7.4988,0;-5.7765,-5.5704,0;-3.2319,-5.0245,0;-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;-.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;-1.1854,-10.8783,0;.679,-6.7523,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5190196_p0_t1;CHEMBL5190196_p7_t0;CHEMBL5190196_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190196_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190196_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190196_p0_t1.sdf

Formula	C₂₃H₂₉N₈O₇
MW	529.53
InChIKey	LVKTWJHZUHJGAI-CEBCKLEGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-2.48
logP	-1.2762
PSA	234.51
MR	138.679
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.8094
PM7_Total_Energy_ev	-6761.46886
PM7_Electronic_Energy_ev	-66885.27516
PM7_Dipole_Debye	16.11646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.076
PM7_LUMO_Energy_ev	-3.908
PM7_COSMO_Area_square_ang	454.68
PM7_COSMO_Volue_cubic_ang	607.82
PM7_Electron_Affinity_ev	3.908
PM7_Ionization_Energy_ev	11.076
PM7_Energy_Gap_ev	7.168
PM7_Global_Hardness_ev	3.584
PM7_Global_Softness_ev	0.27901785714285715
PM7_Chemical_Potential_ev	-7.492
PM7_Electronigativity_ev	7.492
PM7_Back_Donation_Energy_ev	-0.896
PM7_Electrophilicity_ev	7.8306450892857145
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-(3-nitrophenyl)allyl]ammonio]-2-azaniumyl-butanoate
SMILES	c1cc(cc(c1)N(=O)=O)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+]
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/c1cccc(c1)N(=O)=O)[NH3+]
InChI	1/C23H28N8O7/c24-15(23(34)35)6-8-29(7-2-4-13-3-1-5-14(9-13)31(36)37)10-16-18(32)19(33)22(38-16)30-12-28-17-20(25)26-11-27-21(17)30/h1-5,9,11-12,15-16,18-19,22,32-33H,6-8,10,24H2,(H,34,35)(H2,25,26,27)/p+1/fC23H29N8O7/h24,29H,25H2/q+1
InChI_3D	1S/C23H28N8O7/c24-15(23(34)35)6-8-29(7-2-4-13-3-1-5-14(9-13)31(36)37)10-16-18(32)19(33)22(38-16)30-12-28-17-20(25)26-11-27-21(17)30/h1-5,9,11-12,15-16,18-19,22,32-33H,6-8,10,24H2,(H,34,35)(H2,25,26,27)/p+2/b4-2+/t15-,16+,18+,19+,22+/m0/s1
AuxInfo	1/1/N:1,13,2,12,3,21,19,22,4,20,5,6,7,9,23,17,8,15,16,11,10,18,14,30,28,25,24,26,31,27,29,37,38,32,33,34,35,36/E:(34,35)(36,37)/F:m/E:m/CRV:31.5/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;s7;w12;;;s15;s15;s16;s13;s17;;s21;s14s21;d5s10;s5d11;d6s8;s6s10s18;s11;s9;s23;s19s20s22;s14;d14;d29;d29;s17s18;s15;s16;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;s28;s30;s30;s30;s31;s37;s38;/rC:-5.0894,-6.7054,0;-4.1369,-7.0099,0;-5.3002,-5.7226,0;-3.6038,-5.3587,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.393,-6.3415,0;.868,-.5079,0;-4.5585,-5.0442,0;.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;-.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;-4.7682,-4.0665,0;-1.0311,-10.4027,0;.2034,-6.598,0;-2.4165,-9.8123,0;-1.8819,-8.1648,0;-5.7199,-3.7592,0;-4.0264,-3.396,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.4599,-7.0412,0;-4.032,-7.4988,0;-5.7765,-5.5704,0;-3.2319,-5.0245,0;-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;-.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;-1.1854,-10.8783,0;.679,-6.7523,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5190196_p0_t1;CHEMBL5190196_p7_t0;CHEMBL5190196_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190196_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190196_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190196_p0_t1.sdf