CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189031_s0_p7_t0 (103304)

Formula C₁₀H₁₁N₅O₇P

MW 344.2

InChIKey YQGTWNYNWXGPDP-TUNXBVBKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -5.09

logP -4.1283

PSA 199.36

MR 78.3112

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.75704

PM7_Total_Energy_ev -4553.74551

PM7_Electronic_Energy_ev -30097.21549

PM7_Dipole_Debye 15.86472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.467

PM7_LUMO_Energy_ev 0.773

PM7_COSMO_Area_square_ang 302.72

PM7_COSMO_Volue_cubic_ang 334

PM7_Electron_Affinity_ev -0.773

PM7_Ionization_Energy_ev 5.467

PM7_Energy_Gap_ev 6.24

PM7_Global_Hardness_ev 3.12

PM7_Global_Softness_ev 0.32051282051282054

PM7_Chemical_Potential_ev -2.347

PM7_Electronigativity_ev 2.347

PM7_Back_Donation_Energy_ev -0.78

PM7_Electrophilicity_ev 0.8827578525641026

OPENEYE_Name (6~{R})-2-amino-6-[(4~{R},5~{R})-5-hydroxy-2-oxido-2-oxo-1,3,2$l^{5}-dioxaphosphinane-4-carbonyl]-6,7-dihydro-1~{H}-pteridin-4-one

SMILES c12=NC(CN=c1[nH]c(nc2=O)N)C(=O)C3C(COP(=O)(O3)[O-])O

Canonical_SMILES O[C@@H]1CO[P@](=O)(O[C@H]1C(=O)[C@H]1CN=c2c(=N1)c(=O)nc([nH]2)N)O

InChI 1/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H,19,20)(H3,11,12,14,15,18)/p-1/fC10H11N5O7P/h14H,11H2/q-1

InChI_3D 1S/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H,19,20)(H3,11,12,14,15,18)/t3-,4-,7-/m1/s1

AuxInfo 1/1/N:6,7,8,10,1,5,9,2,3,4,15,13,12,11,14,21,17,16,18,22,19,20,23/E:(19,20)/F:m/E:m/rA:34cCCCCCCCCCCNNNNNOOOOOOO-PHHHHHHHHHHH/rB:s1;s1;;;;;s5s6;s5;s7s9;s2s4;d1s8;d2s6;s3d4;s4;d3;d5;;s7;s9;s10;;d18s19s20s22;s6;s6;s7;s7;s8;s9;s10;s15;s15;s21;s11;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.3402,-.9403,0;0,1.0057,0;-2.9545,-1.711,0;;-1.3247,-1.1159,0;-2.3092,-.9404,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;.304,-1.7052,0;-1.962,-3.7662,0;-2.6154,-2.657,0;-.9792,-2.0543,0;-1.7092,.7035,0;-.757,-3.3223,0;-1.6245,-2.8248,0;-.4922,.9179,0;-.1728,1.4749,0;-3.2756,-1.3277,0;-3.3883,-1.9598,0;-.4925,.0864,0;-1.3247,-.6159,0;-2.7422,-.6905,0;4.3393,2.0081,0;4.7725,1.2583,0;-2.0303,1.0868,0;2.5999,2.0124,0;

Duplicates ChEBI189031_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p7_t0.sdf

Formula	C₁₀H₁₁N₅O₇P
MW	344.2
InChIKey	YQGTWNYNWXGPDP-TUNXBVBKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-5.09
logP	-4.1283
PSA	199.36
MR	78.3112
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.75704
PM7_Total_Energy_ev	-4553.74551
PM7_Electronic_Energy_ev	-30097.21549
PM7_Dipole_Debye	15.86472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.467
PM7_LUMO_Energy_ev	0.773
PM7_COSMO_Area_square_ang	302.72
PM7_COSMO_Volue_cubic_ang	334
PM7_Electron_Affinity_ev	-0.773
PM7_Ionization_Energy_ev	5.467
PM7_Energy_Gap_ev	6.24
PM7_Global_Hardness_ev	3.12
PM7_Global_Softness_ev	0.32051282051282054
PM7_Chemical_Potential_ev	-2.347
PM7_Electronigativity_ev	2.347
PM7_Back_Donation_Energy_ev	-0.78
PM7_Electrophilicity_ev	0.8827578525641026
OPENEYE_Name	(6~{R})-2-amino-6-[(4~{R},5~{R})-5-hydroxy-2-oxido-2-oxo-1,3,2$l^{5}-dioxaphosphinane-4-carbonyl]-6,7-dihydro-1~{H}-pteridin-4-one
SMILES	c12=NC(CN=c1[nH]c(nc2=O)N)C(=O)C3C(COP(=O)(O3)[O-])O
Canonical_SMILES	O[C@@H]1CO[P@](=O)(O[C@H]1C(=O)[C@H]1CN=c2c(=N1)c(=O)nc([nH]2)N)O
InChI	1/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H,19,20)(H3,11,12,14,15,18)/p-1/fC10H11N5O7P/h14H,11H2/q-1
InChI_3D	1S/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H,19,20)(H3,11,12,14,15,18)/t3-,4-,7-/m1/s1
AuxInfo	1/1/N:6,7,8,10,1,5,9,2,3,4,15,13,12,11,14,21,17,16,18,22,19,20,23/E:(19,20)/F:m/E:m/rA:34cCCCCCCCCCCNNNNNOOOOOOO-PHHHHHHHHHHH/rB:s1;s1;;;;;s5s6;s5;s7s9;s2s4;d1s8;d2s6;s3d4;s4;d3;d5;;s7;s9;s10;;d18s19s20s22;s6;s6;s7;s7;s8;s9;s10;s15;s15;s21;s11;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.3402,-.9403,0;0,1.0057,0;-2.9545,-1.711,0;;-1.3247,-1.1159,0;-2.3092,-.9404,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;.304,-1.7052,0;-1.962,-3.7662,0;-2.6154,-2.657,0;-.9792,-2.0543,0;-1.7092,.7035,0;-.757,-3.3223,0;-1.6245,-2.8248,0;-.4922,.9179,0;-.1728,1.4749,0;-3.2756,-1.3277,0;-3.3883,-1.9598,0;-.4925,.0864,0;-1.3247,-.6159,0;-2.7422,-.6905,0;4.3393,2.0081,0;4.7725,1.2583,0;-2.0303,1.0868,0;2.5999,2.0124,0;
Duplicates	ChEBI189031_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p7_t0.sdf