CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102777_t0 (2896)

Formula C₈H₁₂N₄O₅

MW 244.21

InChIKey AWCONWOURUJNOX-BMHXCYGKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP 0.468

PSA 148.16

MR 58.208

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.00801

PM7_Total_Energy_ev -3362.80736

PM7_Electronic_Energy_ev -19807.56264

PM7_Dipole_Debye 6.69417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 255.33

PM7_COSMO_Volue_cubic_ang 262.72

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -5.862

PM7_Electronigativity_ev 5.862

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 3.9488673868076303

OPENEYE_Name 6-(4-hydroxybutylamino)-5-nitro-pyrimidine-2,4-diol

SMILES c1(c(nc(nc1O)O)NCCCCO)[N+](=O)[O-]

Canonical_SMILES OCCCCNc1nc(O)nc(c1[N](=O)O)O

InChI 1/C8H12N4O5/c13-4-2-1-3-9-6-5(12(16)17)7(14)11-8(15)10-6/h13H,1-4H2,(H3,9,10,11,14,15)/f/h9,14-15H

InChI_3D 1S/C8H13N4O5/c13-4-2-1-3-9-6-5(12(16)17)7(14)11-8(15)10-6/h13H,1-4H2,(H,16,17)(H3,9,10,11,14,15)

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,11,9,10,12,17,15,16,13,14/E:(16,17)/F:m/E:m/CRV:12.5/rA:29nCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s2d4;d3s4;s2s7;s1;s12;d12;s3;s4;s8;s5;s5;s6;s6;s7;s7;s8;s8;s11;s15;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8732,3.5026,0;-.8761,4.5026,0;-.8704,2.5026,0;-.879,5.5026,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-.8653,-.5012,0;-.864,-1.5012,0;-1.732,-.0024,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8819,6.5026,0;-1.3732,3.5011,0;-.3732,3.504,0;-.3761,4.504,0;-1.3761,4.5011,0;-1.3704,2.5011,0;-.3704,2.504,0;-.379,5.504,0;-1.379,5.5011,0;-1.2998,1.2513,0;1.3004,-1.7476,0;2.6037,2.0026,0;-.4496,6.7538,0;

Duplicates CHEMBL102777_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102777_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102777_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102777_t0.sdf

Formula	C₈H₁₂N₄O₅
MW	244.21
InChIKey	AWCONWOURUJNOX-BMHXCYGKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	0.468
PSA	148.16
MR	58.208
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.00801
PM7_Total_Energy_ev	-3362.80736
PM7_Electronic_Energy_ev	-19807.56264
PM7_Dipole_Debye	6.69417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	255.33
PM7_COSMO_Volue_cubic_ang	262.72
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-5.862
PM7_Electronigativity_ev	5.862
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	3.9488673868076303
OPENEYE_Name	6-(4-hydroxybutylamino)-5-nitro-pyrimidine-2,4-diol
SMILES	c1(c(nc(nc1O)O)NCCCCO)[N+](=O)[O-]
Canonical_SMILES	OCCCCNc1nc(O)nc(c1[N](=O)O)O
InChI	1/C8H12N4O5/c13-4-2-1-3-9-6-5(12(16)17)7(14)11-8(15)10-6/h13H,1-4H2,(H3,9,10,11,14,15)/f/h9,14-15H
InChI_3D	1S/C8H13N4O5/c13-4-2-1-3-9-6-5(12(16)17)7(14)11-8(15)10-6/h13H,1-4H2,(H,16,17)(H3,9,10,11,14,15)
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,11,9,10,12,17,15,16,13,14/E:(16,17)/F:m/E:m/CRV:12.5/rA:29nCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s2d4;d3s4;s2s7;s1;s12;d12;s3;s4;s8;s5;s5;s6;s6;s7;s7;s8;s8;s11;s15;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8732,3.5026,0;-.8761,4.5026,0;-.8704,2.5026,0;-.879,5.5026,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-.8653,-.5012,0;-.864,-1.5012,0;-1.732,-.0024,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8819,6.5026,0;-1.3732,3.5011,0;-.3732,3.504,0;-.3761,4.504,0;-1.3761,4.5011,0;-1.3704,2.5011,0;-.3704,2.504,0;-.379,5.504,0;-1.379,5.5011,0;-1.2998,1.2513,0;1.3004,-1.7476,0;2.6037,2.0026,0;-.4496,6.7538,0;
Duplicates	CHEMBL102777_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102777_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102777_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102777_t0.sdf