CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17110_s0_p7 (6145)

Formula C₇H₁₆N₃O₅

MW 222.22

InChIKey LXQDZCCPYLOHOJ-BZJYNMJZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -5.4

logP -2.9387

PSA 165.22

MR 49.5205

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.59733

PM7_Total_Energy_ev -3104.87932

PM7_Electronic_Energy_ev -19170.91187

PM7_Dipole_Debye 8.11549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.075

PM7_LUMO_Energy_ev -3.737

PM7_COSMO_Area_square_ang 224.53

PM7_COSMO_Volue_cubic_ang 245.01

PM7_Electron_Affinity_ev 3.737

PM7_Ionization_Energy_ev 14.075

PM7_Energy_Gap_ev 10.338

PM7_Global_Hardness_ev 5.169

PM7_Global_Softness_ev 0.1934610176049526

PM7_Chemical_Potential_ev -8.906

PM7_Electronigativity_ev 8.906

PM7_Back_Donation_Energy_ev -1.29225

PM7_Electrophilicity_ev 7.6723579028825695

OPENEYE_Name [amino-[[(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl]amino]methylene]ammonium

SMILES C(=[NH2+])(N)NC1C(C(C(C(C1O)O)O)O)O

Canonical_SMILES NC(=[NH2])N[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/fC7H16N3O5/h10H,8-9H2/q+1

InChI_3D 1S/C7H16N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,10-15H,8-9H2/t1-,2-,3+,4+,5-,6-

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11,12,13,14,15/E:(2,3)(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:31cCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;d1;s1;s1s2;s3;s4;s5;s6;s7;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s8;/rC:.7807,-2.281,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.2043,-2.4537,0;1.4227,-3.0477,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.5253,-2.0704,0;1.9152,-2.9613,0;1.2512,-3.5174,0;1.6161,-1.2553,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;-.3758,-2.9234,0;

Duplicates ChEBI17110_s0_p7;ChEBI58016

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17110_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17110_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17110_s0_p7.sdf

Formula	C₇H₁₆N₃O₅
MW	222.22
InChIKey	LXQDZCCPYLOHOJ-BZJYNMJZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-5.4
logP	-2.9387
PSA	165.22
MR	49.5205
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.59733
PM7_Total_Energy_ev	-3104.87932
PM7_Electronic_Energy_ev	-19170.91187
PM7_Dipole_Debye	8.11549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.075
PM7_LUMO_Energy_ev	-3.737
PM7_COSMO_Area_square_ang	224.53
PM7_COSMO_Volue_cubic_ang	245.01
PM7_Electron_Affinity_ev	3.737
PM7_Ionization_Energy_ev	14.075
PM7_Energy_Gap_ev	10.338
PM7_Global_Hardness_ev	5.169
PM7_Global_Softness_ev	0.1934610176049526
PM7_Chemical_Potential_ev	-8.906
PM7_Electronigativity_ev	8.906
PM7_Back_Donation_Energy_ev	-1.29225
PM7_Electrophilicity_ev	7.6723579028825695
OPENEYE_Name	[amino-[[(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl]amino]methylene]ammonium
SMILES	C(=[NH2+])(N)NC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	NC(=[NH2])N[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/fC7H16N3O5/h10H,8-9H2/q+1
InChI_3D	1S/C7H16N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,10-15H,8-9H2/t1-,2-,3+,4+,5-,6-
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11,12,13,14,15/E:(2,3)(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:31cCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;d1;s1;s1s2;s3;s4;s5;s6;s7;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s8;/rC:.7807,-2.281,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.2043,-2.4537,0;1.4227,-3.0477,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.5253,-2.0704,0;1.9152,-2.9613,0;1.2512,-3.5174,0;1.6161,-1.2553,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;-.3758,-2.9234,0;
Duplicates	ChEBI17110_s0_p7;ChEBI58016
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17110_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17110_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17110_s0_p7.sdf