CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196385_p7 (2539173)

Formula C₂₄H₂₉N₈O₅

MW 509.54

InChIKey BDLYYTWOMORTAI-DBYODIACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.62

logP -1.83592

PSA 212.48

MR 134.572

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.82735

PM7_Total_Energy_ev -6296.65347

PM7_Electronic_Energy_ev -63494.30186

PM7_Dipole_Debye 13.40569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.238

PM7_LUMO_Energy_ev -3.688

PM7_COSMO_Area_square_ang 446.47

PM7_COSMO_Volue_cubic_ang 591.23

PM7_Electron_Affinity_ev 3.688

PM7_Ionization_Energy_ev 11.238

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -7.463

PM7_Electronigativity_ev 7.463

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 7.377002516556291

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

SMILES C(#N)c1ccccc1C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES N#Cc1ccccc1/C=C/C[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C24H28N8O5/c25-10-15-5-2-1-4-14(15)6-3-8-31(9-7-16(26)24(35)36)11-17-19(33)20(34)23(37-17)32-13-30-18-21(27)28-12-29-22(18)32/h1-6,12-13,16-17,19-20,23,33-34H,7-9,11,26H2,(H,35,36)(H2,27,28,29)/p+1/fC24H29N8O5/h26,31H,27H2/q+1

InChI_3D 1S/C24H28N8O5/c25-10-15-5-2-1-4-14(15)6-3-8-31(9-7-16(26)24(35)36)11-17-19(33)20(34)23(37-17)32-13-30-18-21(27)28-12-29-22(18)32/h1-6,12-13,16-17,19-20,23,33-34H,7-9,11,26H2,(H,35,36)(H2,27,28,29)/p+2/b6-3+/t16-,17+,19+,20+,23+/m0/s1

AuxInfo 1/1/N:3,2,14,5,4,13,22,20,23,1,21,6,7,9,8,24,18,10,16,17,12,11,19,15,25,31,30,27,26,28,32,29,36,37,33,35,34/E:(35,36)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;s1d4;d5s8;;d10;s10;s9;w13;;;s16;s16;s17;s14;s18;;s22;s15s22;t1;d6s11;s6d12;d7s10;s7s11s19;s12;s24;s20s21s23;d15;s18s19;s15;s16;s17;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s31;s31;s36;s37;s31;s32;/rC:-3.9382,-7.9887,0;-5.3053,-5.7211,0;-4.5643,-5.0495,0;-5.0998,-6.6998,0;-3.6082,-5.3597,0;-.868,-1.5137,0;2.4178,-1.0115,0;-4.1436,-7.01,0;-3.393,-6.3415,0;.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;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;-3.7328,-8.9674,0;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;-5.7808,-5.5668,0;-4.6692,-4.5606,0;-5.4717,-7.034,0;-3.2377,-5.0239,0;-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 CHEMBL5196385_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196385_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196385_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196385_p7.sdf

Formula	C₂₄H₂₉N₈O₅
MW	509.54
InChIKey	BDLYYTWOMORTAI-DBYODIACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.62
logP	-1.83592
PSA	212.48
MR	134.572
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.82735
PM7_Total_Energy_ev	-6296.65347
PM7_Electronic_Energy_ev	-63494.30186
PM7_Dipole_Debye	13.40569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.238
PM7_LUMO_Energy_ev	-3.688
PM7_COSMO_Area_square_ang	446.47
PM7_COSMO_Volue_cubic_ang	591.23
PM7_Electron_Affinity_ev	3.688
PM7_Ionization_Energy_ev	11.238
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-7.463
PM7_Electronigativity_ev	7.463
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	7.377002516556291
OPENEYE_Name	(2~{S})-4-[(~{S})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(2-cyanophenyl)allyl]ammonio]-2-azaniumyl-butanoate
SMILES	C(#N)c1ccccc1C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	N#Cc1ccccc1/C=C/C[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C24H28N8O5/c25-10-15-5-2-1-4-14(15)6-3-8-31(9-7-16(26)24(35)36)11-17-19(33)20(34)23(37-17)32-13-30-18-21(27)28-12-29-22(18)32/h1-6,12-13,16-17,19-20,23,33-34H,7-9,11,26H2,(H,35,36)(H2,27,28,29)/p+1/fC24H29N8O5/h26,31H,27H2/q+1
InChI_3D	1S/C24H28N8O5/c25-10-15-5-2-1-4-14(15)6-3-8-31(9-7-16(26)24(35)36)11-17-19(33)20(34)23(37-17)32-13-30-18-21(27)28-12-29-22(18)32/h1-6,12-13,16-17,19-20,23,33-34H,7-9,11,26H2,(H,35,36)(H2,27,28,29)/p+2/b6-3+/t16-,17+,19+,20+,23+/m0/s1
AuxInfo	1/1/N:3,2,14,5,4,13,22,20,23,1,21,6,7,9,8,24,18,10,16,17,12,11,19,15,25,31,30,27,26,28,32,29,36,37,33,35,34/E:(35,36)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;s1d4;d5s8;;d10;s10;s9;w13;;;s16;s16;s17;s14;s18;;s22;s15s22;t1;d6s11;s6d12;d7s10;s7s11s19;s12;s24;s20s21s23;d15;s18s19;s15;s16;s17;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s31;s31;s36;s37;s31;s32;/rC:-3.9382,-7.9887,0;-5.3053,-5.7211,0;-4.5643,-5.0495,0;-5.0998,-6.6998,0;-3.6082,-5.3597,0;-.868,-1.5137,0;2.4178,-1.0115,0;-4.1436,-7.01,0;-3.393,-6.3415,0;.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;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;-3.7328,-8.9674,0;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;-5.7808,-5.5668,0;-4.6692,-4.5606,0;-5.4717,-7.034,0;-3.2377,-5.0239,0;-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	CHEMBL5196385_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196385_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196385_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196385_p7.sdf