CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27465_s0 (7618)

Formula C₈H₁₇NO₁₂P₂

MW 381.17

InChIKey WBYIPZVSBSKNQR-AHLXRFFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.16

logP -2.4527

PSA 231.93

MR 69.0105

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -662.66097

PM7_Total_Energy_ev -5299.51865

PM7_Electronic_Energy_ev -37177.22923

PM7_Dipole_Debye 3.31154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.104

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 305.33

PM7_COSMO_Volue_cubic_ang 359.51

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 10.104

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -5.495

PM7_Electronigativity_ev 5.495

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 3.2756590366673897

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(phosphonooxymethyl)tetrahydropyran-2-yl] dihydrogen phosphate

SMILES C(=O)(C)NC1C(C(C(OC1OP(=O)(O)O)COP(=O)(O)O)O)O

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

InChI 1/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/f/h9,13-14,16-17H

InChI_3D 1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-,8+/m1/s1

AuxInfo 1/1/N:7,8,1,5,2,4,3,6,9,10,15,14,12,18,19,11,16,17,21,13,20,23,22/E:(13,14,15)(16,17,18)/F:7,8,1,5,2,4,3,6,9,10,15,14,18,19,12,16,17,11,21,13,20,23,22/E:(13,14)(16,17)/rA:40cCCCCCCCCNOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;;;s5s6;s3;s4;;;;;s6;s8;d11s16s17s20;d12s18s19s21;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.1588,-2.8533,0;1.4725,3.1448,0;-1.4629,-1.1481,0;.1659,-1.7374,0;-4.5592,.8443,0;2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-3.3992,.0354,0;-3.7504,2.0043,0;3.1023,4.6758,0;1.2256,5.3672,0;-2.5903,1.1954,0;1.8182,4.0831,0;-3.5748,1.0198,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;2.9122,.4164,0;-3.7816,-.2868,0;-3.368,2.3265,0;3.4866,4.9956,0;.8413,5.0473,0;

Duplicates ChEBI27465_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27465_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27465_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27465_s0.sdf

Formula	C₈H₁₇NO₁₂P₂
MW	381.17
InChIKey	WBYIPZVSBSKNQR-AHLXRFFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.16
logP	-2.4527
PSA	231.93
MR	69.0105
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-662.66097
PM7_Total_Energy_ev	-5299.51865
PM7_Electronic_Energy_ev	-37177.22923
PM7_Dipole_Debye	3.31154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.104
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	305.33
PM7_COSMO_Volue_cubic_ang	359.51
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	10.104
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-5.495
PM7_Electronigativity_ev	5.495
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	3.2756590366673897
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(phosphonooxymethyl)tetrahydropyran-2-yl] dihydrogen phosphate
SMILES	C(=O)(C)NC1C(C(C(OC1OP(=O)(O)O)COP(=O)(O)O)O)O
Canonical_SMILES	CC(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O)OP(=O)(O)O
InChI	1/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/f/h9,13-14,16-17H
InChI_3D	1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-,8+/m1/s1
AuxInfo	1/1/N:7,8,1,5,2,4,3,6,9,10,15,14,12,18,19,11,16,17,21,13,20,23,22/E:(13,14,15)(16,17,18)/F:7,8,1,5,2,4,3,6,9,10,15,14,18,19,12,16,17,11,21,13,20,23,22/E:(13,14)(16,17)/rA:40cCCCCCCCCNOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;;;s5s6;s3;s4;;;;;s6;s8;d11s16s17s20;d12s18s19s21;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.1588,-2.8533,0;1.4725,3.1448,0;-1.4629,-1.1481,0;.1659,-1.7374,0;-4.5592,.8443,0;2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-3.3992,.0354,0;-3.7504,2.0043,0;3.1023,4.6758,0;1.2256,5.3672,0;-2.5903,1.1954,0;1.8182,4.0831,0;-3.5748,1.0198,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;2.9122,.4164,0;-3.7816,-.2868,0;-3.368,2.3265,0;3.4866,4.9956,0;.8413,5.0473,0;
Duplicates	ChEBI27465_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27465_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27465_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27465_s0.sdf