CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192250_p0_t0 (2534623)

Formula C₁₅H₂₃N₇O₅

MW 381.39

InChIKey DRVIISZUBVJKEW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.31

logP -1.8454

PSA 187.56

MR 91.4694

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.82315

PM7_Total_Energy_ev -4931.16128

PM7_Electronic_Energy_ev -40058.90473

PM7_Dipole_Debye 9.74394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 365.21

PM7_COSMO_Volue_cubic_ang 441.99

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 9.177

PM7_Global_Hardness_ev 4.5885

PM7_Global_Softness_ev 0.2179361447096001

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -1.147125

PM7_Electrophilicity_ev 2.723656995750245

OPENEYE_Name 1-[[1-[2-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2,3-dihydroxy-cyclohexoxy]ethyl]triazol-4-yl]methyl]-4-hydroxy-pyrimidin-2-one

SMILES c1c(nnn1CCOC2C(CC(C(C2O)O)N)N)Cn3ccc(nc3=O)O

Canonical_SMILES N[C@H]1C[C@@H](N)[C@@H]([C@H]([C@@H]1OCCn1nnc(c1)Cn1ccc(nc1=O)O)O)O

InChI 1/C15H23N7O5/c16-9-5-10(17)14(13(25)12(9)24)27-4-3-22-7-8(19-20-22)6-21-2-1-11(23)18-15(21)26/h1-2,7,9-10,12-14,24-25H,3-6,16-17H2,(H,18,23,26)/f/h23H

InChI_3D 1S/C15H23N7O5/c16-9-5-10(17)14(13(25)12(9)24)27-4-3-22-7-8(19-20-22)6-21-2-1-11(23)18-15(21)26/h1-2,7,9-10,12-14,24-25H,3-6,16-17H2,(H,18,23,26)/t9-,10+,12+,13-,14-/m1/s1

AuxInfo 1/1/N:3,4,14,15,7,13,1,2,8,9,5,10,12,11,6,21,22,18,16,17,20,19,24,25,26,23,27/F:m/rA:50cCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;;s7;s7;s8;s9;s10s11;s2;;s14;s2;d16;d5s6;s1s14s17;s4s6s13;s8;s9;d6;s5;s10;s12;s11s15;s1;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s21;s21;s22;s22;s24;s25;s26;/rC:1.6756,4.1014,0;.8674,3.5126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.4206,10.0959,0;6.1182,9.3793,0;4.4499,9.8557,0;5.8422,8.4128,0;4.1739,8.8892,0;4.8686,8.1628,0;.8674,2.5126,0;1.9611,5.8616,0;2.5511,6.669,0;.0579,4.1023,0;.3664,5.0552,0;1.7348,0,0;1.371,5.0543,0;.8674,1.5126,0;7.1425,10.7982,0;2.7094,10.0384,0;2.6023,1.5026,0;.8674,-1.4976,0;7.5831,8.2352,0;5.5853,6.5663,0;3.1412,7.4763,0;2.1509,3.9461,0;-.4327,-.2506,0;-.4337,1.2538,0;5.2172,10.5527,0;5.8346,10.3764,0;6.568,9.1611,0;4.4154,10.3546,0;5.8796,7.9142,0;3.7247,9.1088,0;4.4539,7.8836,0;1.3674,2.5126,0;.3674,2.5126,0;1.5574,6.1567,0;2.3647,5.5666,0;2.9548,6.3739,0;2.1475,6.964,0;6.9378,11.2544,0;7.6399,10.7475,0;2.4156,9.6339,0;2.506,10.4952,0;1.3004,-1.7476,0;7.7879,7.779,0;5.2926,6.1609,0;

Duplicates CHEMBL5192250_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192250_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192250_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192250_p0_t0.sdf

Formula	C₁₅H₂₃N₇O₅
MW	381.39
InChIKey	DRVIISZUBVJKEW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.31
logP	-1.8454
PSA	187.56
MR	91.4694
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.82315
PM7_Total_Energy_ev	-4931.16128
PM7_Electronic_Energy_ev	-40058.90473
PM7_Dipole_Debye	9.74394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	365.21
PM7_COSMO_Volue_cubic_ang	441.99
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	9.177
PM7_Global_Hardness_ev	4.5885
PM7_Global_Softness_ev	0.2179361447096001
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-1.147125
PM7_Electrophilicity_ev	2.723656995750245
OPENEYE_Name	1-[[1-[2-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2,3-dihydroxy-cyclohexoxy]ethyl]triazol-4-yl]methyl]-4-hydroxy-pyrimidin-2-one
SMILES	c1c(nnn1CCOC2C(CC(C(C2O)O)N)N)Cn3ccc(nc3=O)O
Canonical_SMILES	N[C@H]1C[C@@H](N)[C@@H]([C@H]([C@@H]1OCCn1nnc(c1)Cn1ccc(nc1=O)O)O)O
InChI	1/C15H23N7O5/c16-9-5-10(17)14(13(25)12(9)24)27-4-3-22-7-8(19-20-22)6-21-2-1-11(23)18-15(21)26/h1-2,7,9-10,12-14,24-25H,3-6,16-17H2,(H,18,23,26)/f/h23H
InChI_3D	1S/C15H23N7O5/c16-9-5-10(17)14(13(25)12(9)24)27-4-3-22-7-8(19-20-22)6-21-2-1-11(23)18-15(21)26/h1-2,7,9-10,12-14,24-25H,3-6,16-17H2,(H,18,23,26)/t9-,10+,12+,13-,14-/m1/s1
AuxInfo	1/1/N:3,4,14,15,7,13,1,2,8,9,5,10,12,11,6,21,22,18,16,17,20,19,24,25,26,23,27/F:m/rA:50cCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;;s7;s7;s8;s9;s10s11;s2;;s14;s2;d16;d5s6;s1s14s17;s4s6s13;s8;s9;d6;s5;s10;s12;s11s15;s1;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s21;s21;s22;s22;s24;s25;s26;/rC:1.6756,4.1014,0;.8674,3.5126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.4206,10.0959,0;6.1182,9.3793,0;4.4499,9.8557,0;5.8422,8.4128,0;4.1739,8.8892,0;4.8686,8.1628,0;.8674,2.5126,0;1.9611,5.8616,0;2.5511,6.669,0;.0579,4.1023,0;.3664,5.0552,0;1.7348,0,0;1.371,5.0543,0;.8674,1.5126,0;7.1425,10.7982,0;2.7094,10.0384,0;2.6023,1.5026,0;.8674,-1.4976,0;7.5831,8.2352,0;5.5853,6.5663,0;3.1412,7.4763,0;2.1509,3.9461,0;-.4327,-.2506,0;-.4337,1.2538,0;5.2172,10.5527,0;5.8346,10.3764,0;6.568,9.1611,0;4.4154,10.3546,0;5.8796,7.9142,0;3.7247,9.1088,0;4.4539,7.8836,0;1.3674,2.5126,0;.3674,2.5126,0;1.5574,6.1567,0;2.3647,5.5666,0;2.9548,6.3739,0;2.1475,6.964,0;6.9378,11.2544,0;7.6399,10.7475,0;2.4156,9.6339,0;2.506,10.4952,0;1.3004,-1.7476,0;7.7879,7.779,0;5.2926,6.1609,0;
Duplicates	CHEMBL5192250_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192250_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192250_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192250_p0_t0.sdf