CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16823_p7 (5930)

Formula C₁₈H₃₉N₄O₁₄P

MW 566.5

InChIKey BYGWYFIZOSNIDM-SONVNSCPNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 18

HB_Donor 12

HB_Acceptor 9

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -8.52

logP -10.0416

PSA 345.43

MR 121.541

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.16991

PM7_Total_Energy_ev -7776.67748

PM7_Electronic_Energy_ev -84025.38492

PM7_Dipole_Debye 27.79537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.759

PM7_LUMO_Energy_ev -5.94

PM7_COSMO_Area_square_ang 423.8

PM7_COSMO_Volue_cubic_ang 583.65

PM7_Electron_Affinity_ev 5.94

PM7_Ionization_Energy_ev 12.759

PM7_Energy_Gap_ev 6.819

PM7_Global_Hardness_ev 3.4095

PM7_Global_Softness_ev 0.2932981375568265

PM7_Chemical_Potential_ev -9.3495

PM7_Electronigativity_ev 9.3495

PM7_Back_Donation_Energy_ev -0.852375

PM7_Electrophilicity_ev 12.819057083150023

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(azaniumylmethyl)-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-bis(azaniumyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-tetrahydropyran-4-yl] phosphate

SMILES C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)C[NH3+])O)OP(=O)([O-])[O-])O)O)OC3C(C(C(C(O3)CO)O)[NH3+])O)[NH3+]

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](C[NH3+])[C@H]([C@@H]([C@H]2O)OP(=O)(O)O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)[NH3+])O

InChI 1/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/fC18H39N4O14P/h19-22H/q+2

InChI_3D 1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1

AuxInfo 1/1/N:1,17,18,2,3,14,13,4,7,11,8,9,12,5,6,10,15,16,22,19,20,21,31,26,29,27,28,30,23,32,33,25,24,34,35,36,37/E:(29,30,31)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s4;s5s6;;s10;s10;s7;s11;s8;s12;s14;s13;s2;s3;s4;s17;;s13s15;s14s16;s7;s8;s9;s11;s12;s18;;;s5s15;s6s16;s10;d23s32s33s36;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s19;s20;s21;s22;/rC:3.5533,4.0728,0;2.6858,3.5754,0;3.5621,5.0728,0;;1.8182,4.0831,0;2.6946,5.5805,0;-.8675,.4975,0;.8675,.4975,0;1.8182,5.0883,0;.089,9.2122,0;.9565,9.7096,0;.0802,8.2122,0;-.8675,1.5027,0;1.8241,9.2019,0;.8675,1.5027,0;.9477,7.7044,0;3.5469,8.8946,0;-1.4725,3.1448,0;3.8053,2.2304,0;4.1719,6.7131,0;1.1236,-1.3417,0;4.5313,8.719,0;-3.6085,8.5864,0;0,2.0104,0;1.8241,8.1967,0;-1.4629,-1.1481,0;2.5912,.7997,0;.0936,4.7912,0;-.163,11.0546,0;-.5297,6.5719,0;-1.8182,4.0831,0;-2.7894,9.7392,0;-2.4556,7.7673,0;1.2132,2.441,0;1.5829,6.9321,0;-1.6365,8.9201,0;-2.6225,8.7532,0;4.0463,4.1563,0;3.722,3.6021,0;2.3625,3.194,0;4.0538,4.9821,0;-.321,-.3833,0;1.326,4.1709,0;3.019,5.961,0;-1.36,.5838,0;1.0376,.0273,0;1.6509,5.5595,0;-.0797,9.6829,0;1.2798,10.091,0;-.4116,8.3029,0;-1.3597,1.4149,0;1.9969,9.671,0;1.3597,1.4149,0;.6233,7.324,0;3.4591,8.4024,0;3.6347,9.3868,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1896,2.5503,0;3.421,1.9105,0;3.7033,6.8874,0;4.6406,6.5389,0;.7402,-1.6627,0;1.4446,-1.725,0;4.4435,8.2268,0;4.6191,9.2112,0;-1.9551,-1.2359,0;2.9122,.4164,0;-.2263,5.1755,0;.0098,11.5238,0;-1.0227,6.4884,0;-2.311,4.168,0;4.1252,1.8461,0;4.3462,7.1818,0;1.5069,-1.0206,0;5.0236,8.6312,0;

Duplicates ChEBI16823_p7;ChEBI57909

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16823_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16823_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16823_p7.sdf

Formula	C₁₈H₃₉N₄O₁₄P
MW	566.5
InChIKey	BYGWYFIZOSNIDM-SONVNSCPNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	18
HB_Donor	12
HB_Acceptor	9
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-8.52
logP	-10.0416
PSA	345.43
MR	121.541
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.16991
PM7_Total_Energy_ev	-7776.67748
PM7_Electronic_Energy_ev	-84025.38492
PM7_Dipole_Debye	27.79537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.759
PM7_LUMO_Energy_ev	-5.94
PM7_COSMO_Area_square_ang	423.8
PM7_COSMO_Volue_cubic_ang	583.65
PM7_Electron_Affinity_ev	5.94
PM7_Ionization_Energy_ev	12.759
PM7_Energy_Gap_ev	6.819
PM7_Global_Hardness_ev	3.4095
PM7_Global_Softness_ev	0.2932981375568265
PM7_Chemical_Potential_ev	-9.3495
PM7_Electronigativity_ev	9.3495
PM7_Back_Donation_Energy_ev	-0.852375
PM7_Electrophilicity_ev	12.819057083150023
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(azaniumylmethyl)-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-bis(azaniumyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-tetrahydropyran-4-yl] phosphate
SMILES	C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)C[NH3+])O)OP(=O)([O-])[O-])O)O)OC3C(C(C(C(O3)CO)O)[NH3+])O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](C[NH3+])[C@H]([C@@H]([C@H]2O)OP(=O)(O)O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)[NH3+])O
InChI	1/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/fC18H39N4O14P/h19-22H/q+2
InChI_3D	1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1
AuxInfo	1/1/N:1,17,18,2,3,14,13,4,7,11,8,9,12,5,6,10,15,16,22,19,20,21,31,26,29,27,28,30,23,32,33,25,24,34,35,36,37/E:(29,30,31)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s4;s5s6;;s10;s10;s7;s11;s8;s12;s14;s13;s2;s3;s4;s17;;s13s15;s14s16;s7;s8;s9;s11;s12;s18;;;s5s15;s6s16;s10;d23s32s33s36;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s19;s20;s21;s22;/rC:3.5533,4.0728,0;2.6858,3.5754,0;3.5621,5.0728,0;;1.8182,4.0831,0;2.6946,5.5805,0;-.8675,.4975,0;.8675,.4975,0;1.8182,5.0883,0;.089,9.2122,0;.9565,9.7096,0;.0802,8.2122,0;-.8675,1.5027,0;1.8241,9.2019,0;.8675,1.5027,0;.9477,7.7044,0;3.5469,8.8946,0;-1.4725,3.1448,0;3.8053,2.2304,0;4.1719,6.7131,0;1.1236,-1.3417,0;4.5313,8.719,0;-3.6085,8.5864,0;0,2.0104,0;1.8241,8.1967,0;-1.4629,-1.1481,0;2.5912,.7997,0;.0936,4.7912,0;-.163,11.0546,0;-.5297,6.5719,0;-1.8182,4.0831,0;-2.7894,9.7392,0;-2.4556,7.7673,0;1.2132,2.441,0;1.5829,6.9321,0;-1.6365,8.9201,0;-2.6225,8.7532,0;4.0463,4.1563,0;3.722,3.6021,0;2.3625,3.194,0;4.0538,4.9821,0;-.321,-.3833,0;1.326,4.1709,0;3.019,5.961,0;-1.36,.5838,0;1.0376,.0273,0;1.6509,5.5595,0;-.0797,9.6829,0;1.2798,10.091,0;-.4116,8.3029,0;-1.3597,1.4149,0;1.9969,9.671,0;1.3597,1.4149,0;.6233,7.324,0;3.4591,8.4024,0;3.6347,9.3868,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1896,2.5503,0;3.421,1.9105,0;3.7033,6.8874,0;4.6406,6.5389,0;.7402,-1.6627,0;1.4446,-1.725,0;4.4435,8.2268,0;4.6191,9.2112,0;-1.9551,-1.2359,0;2.9122,.4164,0;-.2263,5.1755,0;.0098,11.5238,0;-1.0227,6.4884,0;-2.311,4.168,0;4.1252,1.8461,0;4.3462,7.1818,0;1.5069,-1.0206,0;5.0236,8.6312,0;
Duplicates	ChEBI16823_p7;ChEBI57909
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16823_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16823_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16823_p7.sdf