CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17110_s0_p0 (6144)

Formula C₇H₁₅N₃O₅

MW 221.21

InChIKey LXQDZCCPYLOHOJ-AAUOMKMSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -5.4

logP -3.1529

PSA 163.05

MR 48.5578

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.03564

PM7_Total_Energy_ev -3097.13821

PM7_Electronic_Energy_ev -18894.06345

PM7_Dipole_Debye 3.50271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev 1.001

PM7_COSMO_Area_square_ang 224.4

PM7_COSMO_Volue_cubic_ang 246.23

PM7_Electron_Affinity_ev -1.001

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 10.349

PM7_Global_Hardness_ev 5.1745

PM7_Global_Softness_ev 0.19325538699391245

PM7_Chemical_Potential_ev -4.1735

PM7_Electronigativity_ev 4.1735

PM7_Back_Donation_Energy_ev -1.293625

PM7_Electrophilicity_ev 1.6830710455116435

OPENEYE_Name 1-[(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl]guanidine

SMILES C(=N)(N)NC1C(C(C(C(C1O)O)O)O)O

Canonical_SMILES NC(=N)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)/f/h8,10H,9H2

InChI_3D 1S/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)/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:(2,3)(4,5)(11,12)(13,14)/rA:30cCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;w1;s1;s1s2;s3;s4;s5;s6;s7;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;/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;-.3758,-2.9234,0;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;

Duplicates ChEBI17110_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17110_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17110_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17110_s0_p0.sdf

Formula	C₇H₁₅N₃O₅
MW	221.21
InChIKey	LXQDZCCPYLOHOJ-AAUOMKMSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-5.4
logP	-3.1529
PSA	163.05
MR	48.5578
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.03564
PM7_Total_Energy_ev	-3097.13821
PM7_Electronic_Energy_ev	-18894.06345
PM7_Dipole_Debye	3.50271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	1.001
PM7_COSMO_Area_square_ang	224.4
PM7_COSMO_Volue_cubic_ang	246.23
PM7_Electron_Affinity_ev	-1.001
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	10.349
PM7_Global_Hardness_ev	5.1745
PM7_Global_Softness_ev	0.19325538699391245
PM7_Chemical_Potential_ev	-4.1735
PM7_Electronigativity_ev	4.1735
PM7_Back_Donation_Energy_ev	-1.293625
PM7_Electrophilicity_ev	1.6830710455116435
OPENEYE_Name	1-[(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl]guanidine
SMILES	C(=N)(N)NC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	NC(=N)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)/f/h8,10H,9H2
InChI_3D	1S/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)/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:(2,3)(4,5)(11,12)(13,14)/rA:30cCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;w1;s1;s1s2;s3;s4;s5;s6;s7;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;/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;-.3758,-2.9234,0;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;
Duplicates	ChEBI17110_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17110_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17110_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17110_s0_p0.sdf