CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18413_s0_p0_t0 (7020)

Formula C₈H₁₆N₃O₈P

MW 313.2

InChIKey PMCOGCVKOAOZQM-OAQWSKQJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.8

logP -1.6273

PSA 191.24

MR 63.7198

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.56244

PM7_Total_Energy_ev -4297.41982

PM7_Electronic_Energy_ev -28535.23171

PM7_Dipole_Debye 5.0437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 281.48

PM7_COSMO_Volue_cubic_ang 319.76

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 9.466

PM7_Global_Hardness_ev 4.733

PM7_Global_Softness_ev 0.21128248468201985

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.18325

PM7_Electrophilicity_ev 2.5842928375237695

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-5-[(2-formamidoethanimidoyl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES C(=O)NCC(=N)NC1C(C(C(O1)COP(=O)(O)O)O)O

Canonical_SMILES O=CNCC(=N)N[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O

InChI 1/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/f/h9-11,15-16H

InChI_3D 1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8+/m1/s1

AuxInfo 1/1/N:7,8,1,5,2,3,4,6,9,10,11,12,15,16,13,17,18,19,14,20/E:(15,16,17)/F:7,8,1,5,2,3,4,6,9,10,11,12,15,16,17,18,13,19,14,20/E:(15,16)/rA:36cCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2;s5;w2;s1s7;s2s6;d1;;s5s6;s3;s4;;;s8;d13s17s18s19;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s15;s16;s17;s18;/rC:3.317,4.4138,0;2.8142,1.8162,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3151,2.6817,0;-1.1837,2.4661,0;3.3133,.9497,0;3.8161,3.5472,0;1.8142,1.8173,0;2.317,4.4148,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;-2.1861,4.1967,0;3.5674,4.8465,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;3.7479,2.4313,0;2.8824,2.9322,0;-1.6163,2.2155,0;-.751,2.7167,0;3.8133,.9491,0;4.3161,3.5467,0;1.5647,2.2506,0;-.2234,-2.0341,0;2.8664,-.8424,0;-1.3215,5.198,0;-3.0507,3.1955,0;

Duplicates ChEBI18413_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18413_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18413_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18413_s0_p0_t0.sdf

Formula	C₈H₁₆N₃O₈P
MW	313.2
InChIKey	PMCOGCVKOAOZQM-OAQWSKQJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.8
logP	-1.6273
PSA	191.24
MR	63.7198
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.56244
PM7_Total_Energy_ev	-4297.41982
PM7_Electronic_Energy_ev	-28535.23171
PM7_Dipole_Debye	5.0437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	281.48
PM7_COSMO_Volue_cubic_ang	319.76
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	9.466
PM7_Global_Hardness_ev	4.733
PM7_Global_Softness_ev	0.21128248468201985
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.18325
PM7_Electrophilicity_ev	2.5842928375237695
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-[(2-formamidoethanimidoyl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	C(=O)NCC(=N)NC1C(C(C(O1)COP(=O)(O)O)O)O
Canonical_SMILES	O=CNCC(=N)N[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
InChI	1/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/f/h9-11,15-16H
InChI_3D	1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8+/m1/s1
AuxInfo	1/1/N:7,8,1,5,2,3,4,6,9,10,11,12,15,16,13,17,18,19,14,20/E:(15,16,17)/F:7,8,1,5,2,3,4,6,9,10,11,12,15,16,17,18,13,19,14,20/E:(15,16)/rA:36cCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2;s5;w2;s1s7;s2s6;d1;;s5s6;s3;s4;;;s8;d13s17s18s19;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s15;s16;s17;s18;/rC:3.317,4.4138,0;2.8142,1.8162,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3151,2.6817,0;-1.1837,2.4661,0;3.3133,.9497,0;3.8161,3.5472,0;1.8142,1.8173,0;2.317,4.4148,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;-2.1861,4.1967,0;3.5674,4.8465,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;3.7479,2.4313,0;2.8824,2.9322,0;-1.6163,2.2155,0;-.751,2.7167,0;3.8133,.9491,0;4.3161,3.5467,0;1.5647,2.2506,0;-.2234,-2.0341,0;2.8664,-.8424,0;-1.3215,5.198,0;-3.0507,3.1955,0;
Duplicates	ChEBI18413_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18413_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18413_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18413_s0_p0_t0.sdf