CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194159_p7 (2536738)

Formula C₂₃H₂₉BrN₇O₅

MW 563.43

InChIKey VUEAMDIZXVHJHE-GLMANHFLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

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 2

XLogP3 0

XLogP -1.59

logP -0.9451

PSA 188.69

MR 137.557

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.21221

PM7_Total_Energy_ev -6210.39294

PM7_Electronic_Energy_ev -61196.78159

PM7_Dipole_Debye 23.71818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.927

PM7_LUMO_Energy_ev -3.373

PM7_COSMO_Area_square_ang 453.94

PM7_COSMO_Volue_cubic_ang 595.03

PM7_Electron_Affinity_ev 3.373

PM7_Ionization_Energy_ev 10.927

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -7.15

PM7_Electronigativity_ev 7.15

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 6.767606566057718

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-(2-bromophenyl)allyl]ammonio]-2-azaniumyl-butanoate

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

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/c1ccccc1Br)[NH3+]

InChI 1/C23H28BrN7O5/c24-14-6-2-1-4-13(14)5-3-8-30(9-7-15(25)23(34)35)10-16-18(32)19(33)22(36-16)31-12-29-17-20(26)27-11-28-21(17)31/h1-6,11-12,15-16,18-19,22,32-33H,7-10,25H2,(H,34,35)(H2,26,27,28)/p+1/fC23H29BrN7O5/h25,30H,26H2/q+1

InChI_3D 1S/C23H28BrN7O5/c24-14-6-2-1-4-13(14)5-3-8-30(9-7-15(25)23(34)35)10-16-18(32)19(33)22(36-16)31-12-29-17-20(26)27-11-28-21(17)31/h1-6,11-12,15-16,18-19,22,32-33H,7-10,25H2,(H,34,35)(H2,26,27,28)/p+2/b5-3+/t15-,16+,18+,19+,22+/m0/s1

AuxInfo 1/1/N:1,2,13,3,12,4,21,19,22,20,5,6,7,9,23,17,8,15,16,11,10,18,14,36,29,28,25,24,26,30,27,34,35,31,33,32/E:(34,35)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d8;s8;s7;w12;;;s15;s15;s16;s13;s17;;s21;s14s21;d5s10;s5d11;d6s8;s6s10s18;s11;s23;s19s20s22;d14;s17s18;s14;s15;s16;s9;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;s28;s29;s29;s34;s35;s29;s30;/rC:-5.089,-6.7081,0;-5.303,-5.7312,0;-4.1377,-7.0167,0;-4.5583,-5.0561,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.393,-6.3415,0;.868,-.5079,0;-3.5995,-5.3578,0;.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;-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;-2.8586,-4.6862,0;-5.4594,-7.0439,0;-5.7793,-5.579,0;-4.0328,-7.5055,0;-4.6653,-4.5677,0;-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;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;

Duplicates CHEMBL5194159_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194159_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194159_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194159_p7.sdf

Formula	C₂₃H₂₉BrN₇O₅
MW	563.43
InChIKey	VUEAMDIZXVHJHE-GLMANHFLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
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	2
XLogP3	0
XLogP	-1.59
logP	-0.9451
PSA	188.69
MR	137.557
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.21221
PM7_Total_Energy_ev	-6210.39294
PM7_Electronic_Energy_ev	-61196.78159
PM7_Dipole_Debye	23.71818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.927
PM7_LUMO_Energy_ev	-3.373
PM7_COSMO_Area_square_ang	453.94
PM7_COSMO_Volue_cubic_ang	595.03
PM7_Electron_Affinity_ev	3.373
PM7_Ionization_Energy_ev	10.927
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-7.15
PM7_Electronigativity_ev	7.15
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	6.767606566057718
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-(2-bromophenyl)allyl]ammonio]-2-azaniumyl-butanoate
SMILES	c1ccc(c(c1)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+])Br
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/c1ccccc1Br)[NH3+]
InChI	1/C23H28BrN7O5/c24-14-6-2-1-4-13(14)5-3-8-30(9-7-15(25)23(34)35)10-16-18(32)19(33)22(36-16)31-12-29-17-20(26)27-11-28-21(17)31/h1-6,11-12,15-16,18-19,22,32-33H,7-10,25H2,(H,34,35)(H2,26,27,28)/p+1/fC23H29BrN7O5/h25,30H,26H2/q+1
InChI_3D	1S/C23H28BrN7O5/c24-14-6-2-1-4-13(14)5-3-8-30(9-7-15(25)23(34)35)10-16-18(32)19(33)22(36-16)31-12-29-17-20(26)27-11-28-21(17)31/h1-6,11-12,15-16,18-19,22,32-33H,7-10,25H2,(H,34,35)(H2,26,27,28)/p+2/b5-3+/t15-,16+,18+,19+,22+/m0/s1
AuxInfo	1/1/N:1,2,13,3,12,4,21,19,22,20,5,6,7,9,23,17,8,15,16,11,10,18,14,36,29,28,25,24,26,30,27,34,35,31,33,32/E:(34,35)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d8;s8;s7;w12;;;s15;s15;s16;s13;s17;;s21;s14s21;d5s10;s5d11;d6s8;s6s10s18;s11;s23;s19s20s22;d14;s17s18;s14;s15;s16;s9;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;s28;s29;s29;s34;s35;s29;s30;/rC:-5.089,-6.7081,0;-5.303,-5.7312,0;-4.1377,-7.0167,0;-4.5583,-5.0561,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.393,-6.3415,0;.868,-.5079,0;-3.5995,-5.3578,0;.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;-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;-2.8586,-4.6862,0;-5.4594,-7.0439,0;-5.7793,-5.579,0;-4.0328,-7.5055,0;-4.6653,-4.5677,0;-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;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;
Duplicates	CHEMBL5194159_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194159_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194159_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194159_p7.sdf