CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182964_p0 (97855)

Formula C₁₇H₃₄N₃O₁₄P

MW 535.44

InChIKey IEKDKSCVBGZPST-VEORKLDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 17

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -6.67

logP -4.4008

PSA 312.93

MR 108.996

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -663.96924

PM7_Total_Energy_ev -7418.01049

PM7_Electronic_Energy_ev -72322.91295

PM7_Dipole_Debye 7.70887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 434.76

PM7_COSMO_Volue_cubic_ang 577.08

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 9.206

PM7_Global_Hardness_ev 4.603

PM7_Global_Softness_ev 0.21724961981316532

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -1.15075

PM7_Electrophilicity_ev 2.523615033673691

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-5-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-diamino-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)COP(=O)(O)O)O)O)O)N

Canonical_SMILES OC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O)O)N)[C@@H]([C@H]([C@@H]1O)O)N

InChI 1/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/f/h27-28H

InChI_3D 1S/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1

AuxInfo 1/1/N:1,16,17,2,3,12,13,4,5,9,10,7,11,6,8,14,15,18,19,20,29,24,26,27,25,28,21,30,31,34,22,23,32,33,35/E:(27,28,29)/F:1,16,17,2,3,12,13,4,5,9,10,7,11,6,8,14,15,18,19,20,29,24,26,27,25,28,30,31,21,34,22,23,32,33,35/E:(27,28)/rA:69cCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;;s10;s9;s10;s4;s11;s12;s13;s2;s3;s4;;s12s14;s13s15;s5;s7;s9;s10;s11;s16;;;s6s14;s8s15;s17;d21s30s31s34;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;s31;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-3.5748,2.025,0;.8675,.4975,0;-1.537,5.7919,0;-2.5217,5.6092,0;.8675,1.5027,0;-1.062,4.912,0;-.8675,1.5027,0;-2.6546,4.6165,0;1.4725,3.1448,0;.3806,5.9026,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;2.8537,7.6009,0;0,2.0104,0;-1.7479,4.1838,0;-5.5865,3.8489,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.0329,7.4702,0;-4.271,5.6574,0;1.8182,4.0831,0;2.5954,6.2104,0;1.4633,7.8591,0;-1.852,1.3271,0;-2.9892,3.6741,0;1.205,6.4687,0;2.0293,7.0348,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-3.082,1.9401,0;1.0376,.0273,0;-1.0747,5.9825,0;-2.5606,6.1077,0;1.3597,1.4149,0;-.7366,4.5323,0;-1.0404,1.9719,0;-3.1406,4.7339,0;1.0033,3.3177,0;1.9417,2.9719,0;.0976,6.3148,0;.6637,5.4904,0;-7.364,2.0726,0;-7.207,1.221,0;-3.3038,-.1615,0;-3.9645,-.7214,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;-5.4192,4.3201,0;.9521,-1.8113,0;2.9122,.4164,0;-1.6885,7.8326,0;-4.509,6.0972,0;1.4983,4.4674,0;3.0939,6.2495,0;.9648,7.8201,0;

Duplicates ChEBI182964_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182964_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182964_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182964_p0.sdf

Formula	C₁₇H₃₄N₃O₁₄P
MW	535.44
InChIKey	IEKDKSCVBGZPST-VEORKLDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	17
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-6.67
logP	-4.4008
PSA	312.93
MR	108.996
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-663.96924
PM7_Total_Energy_ev	-7418.01049
PM7_Electronic_Energy_ev	-72322.91295
PM7_Dipole_Debye	7.70887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	434.76
PM7_COSMO_Volue_cubic_ang	577.08
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	9.206
PM7_Global_Hardness_ev	4.603
PM7_Global_Softness_ev	0.21724961981316532
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-1.15075
PM7_Electrophilicity_ev	2.523615033673691
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-diamino-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)COP(=O)(O)O)O)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O)O)N)[C@@H]([C@H]([C@@H]1O)O)N
InChI	1/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/f/h27-28H
InChI_3D	1S/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
AuxInfo	1/1/N:1,16,17,2,3,12,13,4,5,9,10,7,11,6,8,14,15,18,19,20,29,24,26,27,25,28,21,30,31,34,22,23,32,33,35/E:(27,28,29)/F:1,16,17,2,3,12,13,4,5,9,10,7,11,6,8,14,15,18,19,20,29,24,26,27,25,28,30,31,21,34,22,23,32,33,35/E:(27,28)/rA:69cCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;;s10;s9;s10;s4;s11;s12;s13;s2;s3;s4;;s12s14;s13s15;s5;s7;s9;s10;s11;s16;;;s6s14;s8s15;s17;d21s30s31s34;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;s31;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-3.5748,2.025,0;.8675,.4975,0;-1.537,5.7919,0;-2.5217,5.6092,0;.8675,1.5027,0;-1.062,4.912,0;-.8675,1.5027,0;-2.6546,4.6165,0;1.4725,3.1448,0;.3806,5.9026,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;2.8537,7.6009,0;0,2.0104,0;-1.7479,4.1838,0;-5.5865,3.8489,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.0329,7.4702,0;-4.271,5.6574,0;1.8182,4.0831,0;2.5954,6.2104,0;1.4633,7.8591,0;-1.852,1.3271,0;-2.9892,3.6741,0;1.205,6.4687,0;2.0293,7.0348,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-3.082,1.9401,0;1.0376,.0273,0;-1.0747,5.9825,0;-2.5606,6.1077,0;1.3597,1.4149,0;-.7366,4.5323,0;-1.0404,1.9719,0;-3.1406,4.7339,0;1.0033,3.3177,0;1.9417,2.9719,0;.0976,6.3148,0;.6637,5.4904,0;-7.364,2.0726,0;-7.207,1.221,0;-3.3038,-.1615,0;-3.9645,-.7214,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;-5.4192,4.3201,0;.9521,-1.8113,0;2.9122,.4164,0;-1.6885,7.8326,0;-4.509,6.0972,0;1.4983,4.4674,0;3.0939,6.2495,0;.9648,7.8201,0;
Duplicates	ChEBI182964_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182964_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182964_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182964_p0.sdf