CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190171_p0 (2532343)

Formula C₁₈H₂₉N₇O₅

MW 423.47

InChIKey QVZXJMZHAVDSDF-FHOKYBBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.15

logP 0.2133

PSA 185.87

MR 107.343

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.15758

PM7_Total_Energy_ev -5381.9235

PM7_Electronic_Energy_ev -47632.47074

PM7_Dipole_Debye 4.55409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 420.44

PM7_COSMO_Volue_cubic_ang 501.6

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 2.903012536528346

OPENEYE_Name (2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-butyl-amino]butanoic acid

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CCCC)CCC(C(=O)O)N)O)O

Canonical_SMILES CCCCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N

InChI 1/C18H29N7O5/c1-2-3-5-24(6-4-10(19)18(28)29)7-11-13(26)14(27)17(30-11)25-9-23-12-15(20)21-8-22-16(12)25/h8-11,13-14,17,26-27H,2-7,19H2,1H3,(H,28,29)(H2,20,21,22)/f/h28H,20H2

InChI_3D 1S/C18H29N7O5/c1-2-3-5-24(6-4-10(19)18(28)29)7-11-13(26)14(27)17(30-11)25-9-23-12-15(20)21-8-22-16(12)25/h8-11,13-14,17,26-27H,2-7,19H2,1H3,(H,28,29)(H2,20,21,22)/t10-,11+,13+,14+,17+/m0/s1

AuxInfo 1/1/N:11,13,14,15,16,17,12,1,2,18,9,3,7,8,5,4,10,6,24,23,20,19,21,25,22,29,30,26,28,27/E:(28,29)/F:11,13,14,15,16,17,12,1,2,18,9,3,7,8,5,4,10,6,24,23,20,19,21,25,22,29,30,28,26,27/rA:59cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;s11;s13;;s14;s15;s6s15;d1s4;s1d5;d2s3;s2s4s10;s5;s18;s12s16s17;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s24;s24;s28;s29;s30;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;5.0929,1.5291,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;8.9713,-2.4746,0;4.3898,-2.3745,0;7.9937,-2.2642,0;7.0161,-2.0538,0;4.4476,.2707,0;6.0384,-1.8434,0;4.7542,-.6812,0;4.141,1.2225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.8344,2.1743,0;5.0608,-1.633,0;5.3032,2.5067,0;3.0528,-2.3694,0;5.8343,.8581,0;2.679,-5.6469,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;8.8661,-2.9634,0;9.0765,-1.9858,0;9.4601,-2.5798,0;4.7605,-2.71,0;4.0191,-2.039,0;8.0989,-1.7754,0;7.8885,-2.753,0;7.1213,-1.565,0;6.9109,-2.5426,0;4.9235,.424,0;3.9717,.1174,0;6.1436,-1.3546,0;5.9332,-2.3322,0;4.2783,-.8345,0;5.2301,-.5279,0;3.6651,1.0692,0;-.433,1.25,0;.433,1.25,0;4.1699,2.5451,0;3.3456,2.2795,0;6.3102,1.0114,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates CHEMBL5190171_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190171_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190171_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190171_p0.sdf

Formula	C₁₈H₂₉N₇O₅
MW	423.47
InChIKey	QVZXJMZHAVDSDF-FHOKYBBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.15
logP	0.2133
PSA	185.87
MR	107.343
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.15758
PM7_Total_Energy_ev	-5381.9235
PM7_Electronic_Energy_ev	-47632.47074
PM7_Dipole_Debye	4.55409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	420.44
PM7_COSMO_Volue_cubic_ang	501.6
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	2.903012536528346
OPENEYE_Name	(2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-butyl-amino]butanoic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CCCC)CCC(C(=O)O)N)O)O
Canonical_SMILES	CCCCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
InChI	1/C18H29N7O5/c1-2-3-5-24(6-4-10(19)18(28)29)7-11-13(26)14(27)17(30-11)25-9-23-12-15(20)21-8-22-16(12)25/h8-11,13-14,17,26-27H,2-7,19H2,1H3,(H,28,29)(H2,20,21,22)/f/h28H,20H2
InChI_3D	1S/C18H29N7O5/c1-2-3-5-24(6-4-10(19)18(28)29)7-11-13(26)14(27)17(30-11)25-9-23-12-15(20)21-8-22-16(12)25/h8-11,13-14,17,26-27H,2-7,19H2,1H3,(H,28,29)(H2,20,21,22)/t10-,11+,13+,14+,17+/m0/s1
AuxInfo	1/1/N:11,13,14,15,16,17,12,1,2,18,9,3,7,8,5,4,10,6,24,23,20,19,21,25,22,29,30,26,28,27/E:(28,29)/F:11,13,14,15,16,17,12,1,2,18,9,3,7,8,5,4,10,6,24,23,20,19,21,25,22,29,30,28,26,27/rA:59cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;s11;s13;;s14;s15;s6s15;d1s4;s1d5;d2s3;s2s4s10;s5;s18;s12s16s17;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s24;s24;s28;s29;s30;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;5.0929,1.5291,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;8.9713,-2.4746,0;4.3898,-2.3745,0;7.9937,-2.2642,0;7.0161,-2.0538,0;4.4476,.2707,0;6.0384,-1.8434,0;4.7542,-.6812,0;4.141,1.2225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.8344,2.1743,0;5.0608,-1.633,0;5.3032,2.5067,0;3.0528,-2.3694,0;5.8343,.8581,0;2.679,-5.6469,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;8.8661,-2.9634,0;9.0765,-1.9858,0;9.4601,-2.5798,0;4.7605,-2.71,0;4.0191,-2.039,0;8.0989,-1.7754,0;7.8885,-2.753,0;7.1213,-1.565,0;6.9109,-2.5426,0;4.9235,.424,0;3.9717,.1174,0;6.1436,-1.3546,0;5.9332,-2.3322,0;4.2783,-.8345,0;5.2301,-.5279,0;3.6651,1.0692,0;-.433,1.25,0;.433,1.25,0;4.1699,2.5451,0;3.3456,2.2795,0;6.3102,1.0114,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	CHEMBL5190171_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190171_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190171_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190171_p0.sdf