CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7880_t0 (3520)

Formula C₈H₁₂N₅O₅P

MW 289.19

InChIKey NZVORGQIEFTOQZ-RTSXADNSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP -0.5652

PSA 166.16

MR 65.5012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.71197

PM7_Total_Energy_ev -3728.76046

PM7_Electronic_Energy_ev -23920.98849

PM7_Dipole_Debye 15.36035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 256.23

PM7_COSMO_Volue_cubic_ang 293.59

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 2.7387067587659524

OPENEYE_Name 2-(2-amino-6-oxo-3~{H}-purin-9-yl)ethoxymethylphosphonic acid

SMILES c1nc2c(n1CCOCP(=O)(O)O)[nH]c(nc2=O)N

Canonical_SMILES Nc1nc(=O)c2c([nH]1)n(CCOCP(=O)(O)O)cn2

InChI 1/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)/f/h11,15-16H,9H2

InChI_3D 1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)

AuxInfo 1/1/N:6,7,1,8,2,3,4,5,13,9,12,10,11,14,15,16,17,18,19/E:(15,16,17)/F:6,7,1,8,2,3,4,5,13,9,12,10,11,14,16,17,15,18,19/E:(15,16)/rA:31nCCCCCCCCNNNNNOOOOOPHHHHHHHHHHHH/rB:;d2;s2;;;s6;;d1s2;s4d5;s1s3s6;s3s5;s5;d4;;;;s7s8;s8d15s16s17;s1;s6;s6;s7;s7;s8;s8;s12;s13;s13;s16;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1348,-2.7774,0;2.4437,-3.7284,0;3.0617,-5.6306,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;4.3217,-6.2727,0;2.4196,-6.8906,0;3.6796,-7.5327,0;2.7527,-4.6795,0;3.3707,-6.5817,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;2.3156,-7.3797,0;4.1687,-7.6367,0;

Duplicates ChEBI7880_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7880_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7880_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7880_t0.sdf

Formula	C₈H₁₂N₅O₅P
MW	289.19
InChIKey	NZVORGQIEFTOQZ-RTSXADNSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	-0.5652
PSA	166.16
MR	65.5012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.71197
PM7_Total_Energy_ev	-3728.76046
PM7_Electronic_Energy_ev	-23920.98849
PM7_Dipole_Debye	15.36035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	256.23
PM7_COSMO_Volue_cubic_ang	293.59
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	2.7387067587659524
OPENEYE_Name	2-(2-amino-6-oxo-3~{H}-purin-9-yl)ethoxymethylphosphonic acid
SMILES	c1nc2c(n1CCOCP(=O)(O)O)[nH]c(nc2=O)N
Canonical_SMILES	Nc1nc(=O)c2c([nH]1)n(CCOCP(=O)(O)O)cn2
InChI	1/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)/f/h11,15-16H,9H2
InChI_3D	1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)
AuxInfo	1/1/N:6,7,1,8,2,3,4,5,13,9,12,10,11,14,15,16,17,18,19/E:(15,16,17)/F:6,7,1,8,2,3,4,5,13,9,12,10,11,14,16,17,15,18,19/E:(15,16)/rA:31nCCCCCCCCNNNNNOOOOOPHHHHHHHHHHHH/rB:;d2;s2;;;s6;;d1s2;s4d5;s1s3s6;s3s5;s5;d4;;;;s7s8;s8d15s16s17;s1;s6;s6;s7;s7;s8;s8;s12;s13;s13;s16;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1348,-2.7774,0;2.4437,-3.7284,0;3.0617,-5.6306,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;4.3217,-6.2727,0;2.4196,-6.8906,0;3.6796,-7.5327,0;2.7527,-4.6795,0;3.3707,-6.5817,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;2.3156,-7.3797,0;4.1687,-7.6367,0;
Duplicates	ChEBI7880_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7880_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7880_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7880_t0.sdf