CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35373_p7 (11516)

Formula C₁₈H₃₈N₃O₁₃

MW 504.51

InChIKey RQFQJYYMBWVMQG-WWPHJADCNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 11

HB_Acceptor 8

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -7.84

logP -9.8242

PSA 290.91

MR 108.913

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.53202

PM7_Total_Energy_ev -7095.80292

PM7_Electronic_Energy_ev -67202.05337

PM7_Dipole_Debye 8.75222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.326

PM7_LUMO_Energy_ev -7.688

PM7_COSMO_Area_square_ang 458.18

PM7_COSMO_Volue_cubic_ang 570.18

PM7_Electron_Affinity_ev 7.688

PM7_Ionization_Energy_ev 17.326

PM7_Energy_Gap_ev 9.638

PM7_Global_Hardness_ev 4.819

PM7_Global_Softness_ev 0.20751193193608633

PM7_Chemical_Potential_ev -12.507

PM7_Electronigativity_ev 12.507

PM7_Back_Donation_Energy_ev -1.20475

PM7_Electrophilicity_ev 16.230032060593484

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

SMILES C1(C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)[NH3+])O)[NH3+])O)[NH3+]

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

InChI 1/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/p+3/fC18H38N3O13/h19-21H/q+3

InChI_3D 1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1

AuxInfo 1/1/N:16,17,18,10,11,12,1,2,3,7,5,4,6,8,9,13,14,15,19,20,21,30,31,32,28,26,25,27,29,23,22,24,33,34/F:m/rA:72cCCCCCCCCCCCCCCCCCCN+N+N+OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s5;s4;s6;s7;s8;s9;s1;s2;s3;s10;s11;s12;s1;s2;s3;s10s14;s11s13;s12s15;s4;s5;s6;s7;s13;s16;s17;s18;s8s15;s9s14;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;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;s19;s20;s21;/rC:-.8675,.4975,0;8.0124,-.5761,0;3.5732,-.0328,0;;8.877,-1.0787,0;4.4393,-.5328,0;9.7474,-.5863,0;.8675,.4975,0;5.3082,-.0379,0;9.7533,.4189,0;.8675,1.5027,0;5.3112,.9673,0;-.8675,1.5027,0;8.0183,.4291,0;3.5762,.9724,0;10.3679,2.0574,0;1.4725,3.1448,0;5.921,2.6076,0;-1.4629,-1.1481,0;7.4074,-2.2182,0;2.9731,-1.6766,0;8.8888,.9317,0;0,2.0104,0;4.4452,1.4776,0;1.1236,-1.3417,0;9.9926,-2.4269,0;5.0791,-1.3014,0;11.4728,-.2942,0;-2.5903,1.1954,0;10.7191,2.9937,0;1.8182,4.0831,0;6.2695,3.545,0;1.8525,.6702,0;7.0328,.2593,0;-1.36,.5838,0;7.5204,-.4869,0;3.081,.055,0;-.321,-.3833,0;8.5537,-1.4601,0;4.1171,-.9152,0;9.9147,-1.0574,0;1.0376,.0273,0;5.4769,-.5085,0;10.245,.3282,0;1.3597,1.4149,0;5.8031,.8781,0;-1.0404,1.9719,0;7.8482,.8993,0;3.4047,1.4421,0;9.8997,2.233,0;10.836,1.8818,0;1.0033,3.3177,0;1.9417,2.9719,0;5.4523,2.7819,0;6.3897,2.4334,0;-.9927,-1.3182,0;-1.633,-1.6183,0;7.8766,-2.391,0;6.9382,-2.0453,0;3.4427,-1.8481,0;2.5034,-1.5052,0;.9521,-1.8113,0;9.8184,-2.8956,0;4.9062,-1.7705,0;11.7916,-.6794,0;-2.9125,1.5778,0;10.4015,3.3799,0;1.4983,4.4674,0;5.9507,3.9302,0;-1.933,-.978,0;7.2345,-2.6874,0;2.8016,-2.1463,0;

Duplicates ChEBI35373_p7;ChEBI84373_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35373_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35373_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35373_p7.sdf

Formula	C₁₈H₃₈N₃O₁₃
MW	504.51
InChIKey	RQFQJYYMBWVMQG-WWPHJADCNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	11
HB_Acceptor	8
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-7.84
logP	-9.8242
PSA	290.91
MR	108.913
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.53202
PM7_Total_Energy_ev	-7095.80292
PM7_Electronic_Energy_ev	-67202.05337
PM7_Dipole_Debye	8.75222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.326
PM7_LUMO_Energy_ev	-7.688
PM7_COSMO_Area_square_ang	458.18
PM7_COSMO_Volue_cubic_ang	570.18
PM7_Electron_Affinity_ev	7.688
PM7_Ionization_Energy_ev	17.326
PM7_Energy_Gap_ev	9.638
PM7_Global_Hardness_ev	4.819
PM7_Global_Softness_ev	0.20751193193608633
PM7_Chemical_Potential_ev	-12.507
PM7_Electronigativity_ev	12.507
PM7_Back_Donation_Energy_ev	-1.20475
PM7_Electrophilicity_ev	16.230032060593484
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-azaniumyl-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azaniumyl-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]ammonium
SMILES	C1(C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)[NH3+])O)[NH3+])O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)[NH3+]
InChI	1/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/p+3/fC18H38N3O13/h19-21H/q+3
InChI_3D	1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1
AuxInfo	1/1/N:16,17,18,10,11,12,1,2,3,7,5,4,6,8,9,13,14,15,19,20,21,30,31,32,28,26,25,27,29,23,22,24,33,34/F:m/rA:72cCCCCCCCCCCCCCCCCCCN+N+N+OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s5;s4;s6;s7;s8;s9;s1;s2;s3;s10;s11;s12;s1;s2;s3;s10s14;s11s13;s12s15;s4;s5;s6;s7;s13;s16;s17;s18;s8s15;s9s14;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;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;s19;s20;s21;/rC:-.8675,.4975,0;8.0124,-.5761,0;3.5732,-.0328,0;;8.877,-1.0787,0;4.4393,-.5328,0;9.7474,-.5863,0;.8675,.4975,0;5.3082,-.0379,0;9.7533,.4189,0;.8675,1.5027,0;5.3112,.9673,0;-.8675,1.5027,0;8.0183,.4291,0;3.5762,.9724,0;10.3679,2.0574,0;1.4725,3.1448,0;5.921,2.6076,0;-1.4629,-1.1481,0;7.4074,-2.2182,0;2.9731,-1.6766,0;8.8888,.9317,0;0,2.0104,0;4.4452,1.4776,0;1.1236,-1.3417,0;9.9926,-2.4269,0;5.0791,-1.3014,0;11.4728,-.2942,0;-2.5903,1.1954,0;10.7191,2.9937,0;1.8182,4.0831,0;6.2695,3.545,0;1.8525,.6702,0;7.0328,.2593,0;-1.36,.5838,0;7.5204,-.4869,0;3.081,.055,0;-.321,-.3833,0;8.5537,-1.4601,0;4.1171,-.9152,0;9.9147,-1.0574,0;1.0376,.0273,0;5.4769,-.5085,0;10.245,.3282,0;1.3597,1.4149,0;5.8031,.8781,0;-1.0404,1.9719,0;7.8482,.8993,0;3.4047,1.4421,0;9.8997,2.233,0;10.836,1.8818,0;1.0033,3.3177,0;1.9417,2.9719,0;5.4523,2.7819,0;6.3897,2.4334,0;-.9927,-1.3182,0;-1.633,-1.6183,0;7.8766,-2.391,0;6.9382,-2.0453,0;3.4427,-1.8481,0;2.5034,-1.5052,0;.9521,-1.8113,0;9.8184,-2.8956,0;4.9062,-1.7705,0;11.7916,-.6794,0;-2.9125,1.5778,0;10.4015,3.3799,0;1.4983,4.4674,0;5.9507,3.9302,0;-1.933,-.978,0;7.2345,-2.6874,0;2.8016,-2.1463,0;
Duplicates	ChEBI35373_p7;ChEBI84373_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35373_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35373_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35373_p7.sdf