CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17156_s0_p0 (6181)

Formula C₇H₁₆N₄O₄

MW 220.23

InChIKey FXXWDCNDGPHMNA-ZMZQLXLHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -5.73

logP -2.4862

PSA 168.84

MR 50.1034

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.4382

PM7_Total_Energy_ev -3001.48863

PM7_Electronic_Energy_ev -18768.06848

PM7_Dipole_Debye 3.75681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev 1.058

PM7_COSMO_Area_square_ang 223.67

PM7_COSMO_Volue_cubic_ang 247.52

PM7_Electron_Affinity_ev -1.058

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 10.346

PM7_Global_Hardness_ev 5.173

PM7_Global_Softness_ev 0.19331142470520007

PM7_Chemical_Potential_ev -4.115

PM7_Electronigativity_ev 4.115

PM7_Back_Donation_Energy_ev -1.29325

PM7_Electrophilicity_ev 1.6366929248018558

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

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

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

InChI 1/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/f/h9,11H,10H2

InChI_3D 1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/t1-,2+,3-,4+,5-,6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,10,8,9,11,12,13,14,15/E:(9,10)/F:m/rA:31cCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;w1;s1;s2;s1s3;s4;s5;s6;s7;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;/rC:3.2333,.0331,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.8903,-.9063,0;4.2182,.2057,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;3.2113,-1.2896,0;4.3897,.6754,0;4.5393,-.1776,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.7627,1.2694,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI17156_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17156_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17156_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17156_s0_p0.sdf

Formula	C₇H₁₆N₄O₄
MW	220.23
InChIKey	FXXWDCNDGPHMNA-ZMZQLXLHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-5.73
logP	-2.4862
PSA	168.84
MR	50.1034
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.4382
PM7_Total_Energy_ev	-3001.48863
PM7_Electronic_Energy_ev	-18768.06848
PM7_Dipole_Debye	3.75681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	1.058
PM7_COSMO_Area_square_ang	223.67
PM7_COSMO_Volue_cubic_ang	247.52
PM7_Electron_Affinity_ev	-1.058
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	10.346
PM7_Global_Hardness_ev	5.173
PM7_Global_Softness_ev	0.19331142470520007
PM7_Chemical_Potential_ev	-4.115
PM7_Electronigativity_ev	4.115
PM7_Back_Donation_Energy_ev	-1.29325
PM7_Electrophilicity_ev	1.6366929248018558
OPENEYE_Name	1-[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-3-amino-2,4,5,6-tetrahydroxy-cyclohexyl]guanidine
SMILES	C(=N)(N)NC1C(C(C(C(C1O)O)O)N)O
Canonical_SMILES	NC(=N)N[C@@H]1[C@@H](O)[C@H](N)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/f/h9,11H,10H2
InChI_3D	1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/t1-,2+,3-,4+,5-,6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,10,8,9,11,12,13,14,15/E:(9,10)/F:m/rA:31cCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;w1;s1;s2;s1s3;s4;s5;s6;s7;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;/rC:3.2333,.0331,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.8903,-.9063,0;4.2182,.2057,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;3.2113,-1.2896,0;4.3897,.6754,0;4.5393,-.1776,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.7627,1.2694,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI17156_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17156_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17156_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17156_s0_p0.sdf