CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194110_s0 (107432)

Formula C₂₃H₄₇NO₂₄P₂

MW 783.56

InChIKey CTFVIOIQZHDZBZ-ZQVJUTKONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 97

Rotat_Bonds 40

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 25

HB_Donor 16

HB_Acceptor 18

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -8.55

logP -8.1548

PSA 441.69

MR 154.827

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1206.64078

PM7_Total_Energy_ev -11090.31615

PM7_Electronic_Energy_ev -131655.80432

PM7_Dipole_Debye 2.39545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.937

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 551.77

PM7_COSMO_Volue_cubic_ang 841.72

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 9.937

PM7_Energy_Gap_ev 9.112

PM7_Global_Hardness_ev 4.556

PM7_Global_Softness_ev 0.21949078138718173

PM7_Chemical_Potential_ev -5.381

PM7_Electronigativity_ev 5.381

PM7_Back_Donation_Energy_ev -1.139

PM7_Electrophilicity_ev 3.177695456540825

OPENEYE_Name [(2~{R},3~{S},4~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-5-[hydroxy-[(2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-pentyl] [(2~{R},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate

SMILES C(=O)(C)NC1C(C(C(OC1OC(COP(=O)(O)OCC(C(C(CO)O)O)O)C(C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)O)CO)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H](CO[P@@](=O)(OC[C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO[P@@](=O)(OC[C@H]([C@H]([C@@H](CO)O)O)O)O)O)O)O)O)O)O

InChI 1/C23H47NO24P2/c1-9(28)24-17-22(38)21(37)15(4-27)47-23(17)48-16(8-46-50(41,42)44-6-13(32)19(35)11(30)3-26)20(36)14(33)7-45-49(39,40)43-5-12(31)18(34)10(29)2-25/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/f/h24,39,41H

InChI_3D 1S/C23H47NO24P2/c1-9(28)24-17-22(38)21(37)15(4-27)47-23(17)48-16(8-46-50(41,42)44-6-13(32)19(35)11(30)3-26)20(36)14(33)7-45-49(39,40)43-5-12(31)18(34)10(29)2-25/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23-/m1/s1

AuxInfo 1/1/N:7,9,10,8,11,12,13,14,1,15,16,17,18,19,5,20,2,21,22,23,4,3,6,24,32,33,31,25,34,35,36,37,38,39,40,41,30,29,26,42,27,43,45,47,46,48,28,44,49,50/E:(39,40)(41,42)/F:7,9,10,8,11,12,13,14,1,15,16,17,18,19,5,20,2,21,22,23,4,3,6,24,32,33,31,25,34,35,36,37,38,39,40,41,30,29,42,26,43,27,45,47,46,48,28,44,49,50/rA:97cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;;;;;;;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s19s20;s1s2;d1;;;s5s6;s3;s4;s8;s9;s10;s15;s16;s17;s18;s19;s21;s22;s23;;;s6s20;s11;s13;s12;s14;d26s42s45s46;d27s43s47s48;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:-.5634,-1.2077,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-.9036,-2.148,0;1.4725,3.1448,0;-8.6036,-4.956,0;-10.0083,2.9197,0;-4.6658,-4.2536,0;-6.0705,3.6221,0;-3.048,-1.9336,0;-3.7504,2.0043,0;-7.6192,-4.7804,0;-9.0239,3.0953,0;-5.6502,-4.4292,0;-7.0549,3.4465,0;-3.2236,-.9491,0;-3.5748,1.0198,0;-6.6347,-4.6048,0;-8.0394,3.2709,0;-3.3992,.0354,0;-1.2077,-.4429,0;.421,-1.0321,0;-2.5213,-4.8869,0;-4.2771,4.9577,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-9.5881,-5.1316,0;-10.9928,2.7441,0;-7.4436,-5.7649,0;-8.8483,2.1108,0;-5.4747,-5.4137,0;-6.8793,2.462,0;-4.2081,-1.1247,0;-6.8103,-3.6204,0;-8.215,4.2554,0;-4.3837,-.1402,0;-1.7124,-3.7269,0;-3.1171,4.1488,0;-2.5903,1.1954,0;-3.6813,-4.0781,0;-2.8724,-2.918,0;-5.086,3.7976,0;-3.9259,2.9888,0;-2.6969,-3.9025,0;-4.1015,3.9732,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.4335,-2.3181,0;-1.3738,-1.9779,0;-1.0737,-2.6182,0;1.0033,3.3177,0;1.9417,2.9719,0;-8.6914,-4.4638,0;-8.5158,-5.4482,0;-10.0961,3.412,0;-9.9205,2.4275,0;-4.578,-4.7459,0;-4.7536,-3.7614,0;-6.1583,4.1143,0;-5.9827,3.1298,0;-3.5403,-2.0213,0;-2.5558,-1.8458,0;-4.2426,1.9165,0;-3.2581,2.0921,0;-7.707,-4.2882,0;-9.1116,3.5875,0;-5.738,-3.937,0;-7.1427,3.9387,0;-2.7314,-.8613,0;-4.067,.932,0;-6.5469,-5.0971,0;-7.9516,2.7787,0;-2.907,.1232,0;-1.6999,-.5306,0;1.6161,-1.2553,0;2.9122,.4164,0;1.4983,4.4674,0;-9.9102,-4.7492,0;-11.3149,3.1265,0;-7.826,-6.087,0;-9.2307,1.7887,0;-5.0045,-5.5838,0;-6.4092,2.2919,0;-4.3782,-1.5949,0;-7.2805,-3.4503,0;-8.6852,4.4254,0;-4.7058,.2422,0;-1.3902,-4.1093,0;-2.947,4.619,0;

Duplicates ChEBI194110_s0;ChEBI194112_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194110_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194110_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194110_s0.sdf

Formula	C₂₃H₄₇NO₂₄P₂
MW	783.56
InChIKey	CTFVIOIQZHDZBZ-ZQVJUTKONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	97
Rotat_Bonds	40
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	25
HB_Donor	16
HB_Acceptor	18
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-8.55
logP	-8.1548
PSA	441.69
MR	154.827
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1206.64078
PM7_Total_Energy_ev	-11090.31615
PM7_Electronic_Energy_ev	-131655.80432
PM7_Dipole_Debye	2.39545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.937
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	551.77
PM7_COSMO_Volue_cubic_ang	841.72
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	9.937
PM7_Energy_Gap_ev	9.112
PM7_Global_Hardness_ev	4.556
PM7_Global_Softness_ev	0.21949078138718173
PM7_Chemical_Potential_ev	-5.381
PM7_Electronigativity_ev	5.381
PM7_Back_Donation_Energy_ev	-1.139
PM7_Electrophilicity_ev	3.177695456540825
OPENEYE_Name	[(2~{R},3~{S},4~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-5-[hydroxy-[(2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-pentyl] [(2~{R},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
SMILES	C(=O)(C)NC1C(C(C(OC1OC(COP(=O)(O)OCC(C(C(CO)O)O)O)C(C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H](CO[P@@](=O)(OC[C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO[P@@](=O)(OC[C@H]([C@H]([C@@H](CO)O)O)O)O)O)O)O)O)O)O
InChI	1/C23H47NO24P2/c1-9(28)24-17-22(38)21(37)15(4-27)47-23(17)48-16(8-46-50(41,42)44-6-13(32)19(35)11(30)3-26)20(36)14(33)7-45-49(39,40)43-5-12(31)18(34)10(29)2-25/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/f/h24,39,41H
InChI_3D	1S/C23H47NO24P2/c1-9(28)24-17-22(38)21(37)15(4-27)47-23(17)48-16(8-46-50(41,42)44-6-13(32)19(35)11(30)3-26)20(36)14(33)7-45-49(39,40)43-5-12(31)18(34)10(29)2-25/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23-/m1/s1
AuxInfo	1/1/N:7,9,10,8,11,12,13,14,1,15,16,17,18,19,5,20,2,21,22,23,4,3,6,24,32,33,31,25,34,35,36,37,38,39,40,41,30,29,26,42,27,43,45,47,46,48,28,44,49,50/E:(39,40)(41,42)/F:7,9,10,8,11,12,13,14,1,15,16,17,18,19,5,20,2,21,22,23,4,3,6,24,32,33,31,25,34,35,36,37,38,39,40,41,30,29,42,26,43,27,45,47,46,48,28,44,49,50/rA:97cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;;;;;;;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s19s20;s1s2;d1;;;s5s6;s3;s4;s8;s9;s10;s15;s16;s17;s18;s19;s21;s22;s23;;;s6s20;s11;s13;s12;s14;d26s42s45s46;d27s43s47s48;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:-.5634,-1.2077,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-.9036,-2.148,0;1.4725,3.1448,0;-8.6036,-4.956,0;-10.0083,2.9197,0;-4.6658,-4.2536,0;-6.0705,3.6221,0;-3.048,-1.9336,0;-3.7504,2.0043,0;-7.6192,-4.7804,0;-9.0239,3.0953,0;-5.6502,-4.4292,0;-7.0549,3.4465,0;-3.2236,-.9491,0;-3.5748,1.0198,0;-6.6347,-4.6048,0;-8.0394,3.2709,0;-3.3992,.0354,0;-1.2077,-.4429,0;.421,-1.0321,0;-2.5213,-4.8869,0;-4.2771,4.9577,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-9.5881,-5.1316,0;-10.9928,2.7441,0;-7.4436,-5.7649,0;-8.8483,2.1108,0;-5.4747,-5.4137,0;-6.8793,2.462,0;-4.2081,-1.1247,0;-6.8103,-3.6204,0;-8.215,4.2554,0;-4.3837,-.1402,0;-1.7124,-3.7269,0;-3.1171,4.1488,0;-2.5903,1.1954,0;-3.6813,-4.0781,0;-2.8724,-2.918,0;-5.086,3.7976,0;-3.9259,2.9888,0;-2.6969,-3.9025,0;-4.1015,3.9732,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.4335,-2.3181,0;-1.3738,-1.9779,0;-1.0737,-2.6182,0;1.0033,3.3177,0;1.9417,2.9719,0;-8.6914,-4.4638,0;-8.5158,-5.4482,0;-10.0961,3.412,0;-9.9205,2.4275,0;-4.578,-4.7459,0;-4.7536,-3.7614,0;-6.1583,4.1143,0;-5.9827,3.1298,0;-3.5403,-2.0213,0;-2.5558,-1.8458,0;-4.2426,1.9165,0;-3.2581,2.0921,0;-7.707,-4.2882,0;-9.1116,3.5875,0;-5.738,-3.937,0;-7.1427,3.9387,0;-2.7314,-.8613,0;-4.067,.932,0;-6.5469,-5.0971,0;-7.9516,2.7787,0;-2.907,.1232,0;-1.6999,-.5306,0;1.6161,-1.2553,0;2.9122,.4164,0;1.4983,4.4674,0;-9.9102,-4.7492,0;-11.3149,3.1265,0;-7.826,-6.087,0;-9.2307,1.7887,0;-5.0045,-5.5838,0;-6.4092,2.2919,0;-4.3782,-1.5949,0;-7.2805,-3.4503,0;-8.6852,4.4254,0;-4.7058,.2422,0;-1.3902,-4.1093,0;-2.947,4.619,0;
Duplicates	ChEBI194110_s0;ChEBI194112_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194110_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194110_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194110_s0.sdf