CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193549_m1 (2536053)

Formula C₁₀H₁₁N₄O₄P

MW 282.2

InChIKey HJKYJLBGCXOFLZ-BBVXACBQNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2

logP 0.5912

PSA 130.91

MR 69.1518

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.55016

PM7_Total_Energy_ev -3478.57797

PM7_Electronic_Energy_ev -22530.16619

PM7_Dipole_Debye 20.43373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.254

PM7_LUMO_Energy_ev 5.622

PM7_COSMO_Area_square_ang 247.41

PM7_COSMO_Volue_cubic_ang 299.02

PM7_Electron_Affinity_ev -5.622

PM7_Ionization_Energy_ev 0.254

PM7_Energy_Gap_ev 5.876

PM7_Global_Hardness_ev 2.938

PM7_Global_Softness_ev 0.34036759700476515

PM7_Chemical_Potential_ev 2.684

PM7_Electronigativity_ev -2.684

PM7_Back_Donation_Energy_ev -0.7345

PM7_Electrophilicity_ev 1.2259795779441798

OPENEYE_Name 9-[(~{E})-5-phosphonatopent-4-enyl]-1~{H}-purin-6-one

SMILES c1nc2c(n1CCCC=CP(=O)([O-])[O-])nc[nH]c2=O

Canonical_SMILES O=c1[nH]cnc2c1ncn2CCC/C=C/P(=O)(O)O

InChI 1/C10H13N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h3,5-7H,1-2,4H2,(H,11,12,15)(H2,16,17,18)/p-2/fC10H11N4O4P/h12H/q-2

InChI_3D 1S/C10H13N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h3,5-7H,1-2,4H2,(H,11,12,15)(H2,16,17,18)/b5-3+

AuxInfo 1/1/N:8,9,6,10,7,4,1,2,3,5,12,14,11,13,17,15,16,18,19/E:(16,17,18)/F:m/E:m/rA:30nCCCCCCCCCCNNNNO-O-OOPHHHHHHHHHHH/rB:;d2;;s2;;w6;s6;s8;s9;d1s2;s3d4;s1s3s10;s4s5;;;d5;;s7s15s16d18;s1;s4;s6;s7;s8;s8;s9;s9;s10;s10;s14;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;3.0617,-5.6306,0;2.3925,-6.3737,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;3.6526,-7.0158,0;1.7504,-7.6337,0;0,1,0;3.0105,-8.2758,0;2.7015,-7.3248,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.5508,-5.7346,0;1.9034,-6.2697,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.3017,-.2592,0;

Duplicates CHEMBL5193549_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193549_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193549_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193549_m1.sdf

Formula	C₁₀H₁₁N₄O₄P
MW	282.2
InChIKey	HJKYJLBGCXOFLZ-BBVXACBQNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2
logP	0.5912
PSA	130.91
MR	69.1518
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.55016
PM7_Total_Energy_ev	-3478.57797
PM7_Electronic_Energy_ev	-22530.16619
PM7_Dipole_Debye	20.43373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.254
PM7_LUMO_Energy_ev	5.622
PM7_COSMO_Area_square_ang	247.41
PM7_COSMO_Volue_cubic_ang	299.02
PM7_Electron_Affinity_ev	-5.622
PM7_Ionization_Energy_ev	0.254
PM7_Energy_Gap_ev	5.876
PM7_Global_Hardness_ev	2.938
PM7_Global_Softness_ev	0.34036759700476515
PM7_Chemical_Potential_ev	2.684
PM7_Electronigativity_ev	-2.684
PM7_Back_Donation_Energy_ev	-0.7345
PM7_Electrophilicity_ev	1.2259795779441798
OPENEYE_Name	9-[(~{E})-5-phosphonatopent-4-enyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1CCCC=CP(=O)([O-])[O-])nc[nH]c2=O
Canonical_SMILES	O=c1[nH]cnc2c1ncn2CCC/C=C/P(=O)(O)O
InChI	1/C10H13N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h3,5-7H,1-2,4H2,(H,11,12,15)(H2,16,17,18)/p-2/fC10H11N4O4P/h12H/q-2
InChI_3D	1S/C10H13N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h3,5-7H,1-2,4H2,(H,11,12,15)(H2,16,17,18)/b5-3+
AuxInfo	1/1/N:8,9,6,10,7,4,1,2,3,5,12,14,11,13,17,15,16,18,19/E:(16,17,18)/F:m/E:m/rA:30nCCCCCCCCCCNNNNO-O-OOPHHHHHHHHHHH/rB:;d2;;s2;;w6;s6;s8;s9;d1s2;s3d4;s1s3s10;s4s5;;;d5;;s7s15s16d18;s1;s4;s6;s7;s8;s8;s9;s9;s10;s10;s14;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;3.0617,-5.6306,0;2.3925,-6.3737,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;3.6526,-7.0158,0;1.7504,-7.6337,0;0,1,0;3.0105,-8.2758,0;2.7015,-7.3248,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.5508,-5.7346,0;1.9034,-6.2697,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.3017,-.2592,0;
Duplicates	CHEMBL5193549_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193549_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193549_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193549_m1.sdf