CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17156_s0_p7 (6182)

Formula C₇H₁₈N₄O₄

MW 222.24

InChIKey FXXWDCNDGPHMNA-IQRGYUPYNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -5.73

logP -3.6891

PSA 172.63

MR 52.3238

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.66321

PM7_Total_Energy_ev -3013.46491

PM7_Electronic_Energy_ev -19344.91563

PM7_Dipole_Debye 7.01576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.421

PM7_LUMO_Energy_ev -7

PM7_COSMO_Area_square_ang 232.17

PM7_COSMO_Volue_cubic_ang 254.92

PM7_Electron_Affinity_ev 7

PM7_Ionization_Energy_ev 17.421

PM7_Energy_Gap_ev 10.421

PM7_Global_Hardness_ev 5.2105

PM7_Global_Softness_ev 0.19192016121293543

PM7_Chemical_Potential_ev -12.2105

PM7_Electronigativity_ev 12.2105

PM7_Back_Donation_Energy_ev -1.302625

PM7_Electrophilicity_ev 14.307293949716918

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

SMILES C(=[NH2+])(N)NC1C(C(C(C(C1O)O)O)[NH3+])O

Canonical_SMILES NC(=[NH2])N[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]1O)[NH3+])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)/p+2/fC7H18N4O4/h8,11H,9-10H2/q+2

InChI_3D 1S/C7H17N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,11-15H,8-10H2/p+1/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/E:m/rA:33cCCCCCCCN+NN+NOOOOHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;d1;s1;s2;s1s3;s4;s5;s6;s7;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s8;s10;/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;2.3978,-.9927,0;4.3897,.6754,0;4.5393,-.1776,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.7627,1.2694,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;3.2113,-1.2896,0;-1.933,-.978,0;

Duplicates ChEBI17156_s0_p7;ChEBI58035

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17156_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17156_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17156_s0_p7.sdf

Formula	C₇H₁₈N₄O₄
MW	222.24
InChIKey	FXXWDCNDGPHMNA-IQRGYUPYNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-5.73
logP	-3.6891
PSA	172.63
MR	52.3238
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.66321
PM7_Total_Energy_ev	-3013.46491
PM7_Electronic_Energy_ev	-19344.91563
PM7_Dipole_Debye	7.01576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.421
PM7_LUMO_Energy_ev	-7
PM7_COSMO_Area_square_ang	232.17
PM7_COSMO_Volue_cubic_ang	254.92
PM7_Electron_Affinity_ev	7
PM7_Ionization_Energy_ev	17.421
PM7_Energy_Gap_ev	10.421
PM7_Global_Hardness_ev	5.2105
PM7_Global_Softness_ev	0.19192016121293543
PM7_Chemical_Potential_ev	-12.2105
PM7_Electronigativity_ev	12.2105
PM7_Back_Donation_Energy_ev	-1.302625
PM7_Electrophilicity_ev	14.307293949716918
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},5~{S},6~{R})-3-[[amino(azaniumylidene)methyl]amino]-2,4,5,6-tetrahydroxy-cyclohexyl]ammonium
SMILES	C(=[NH2+])(N)NC1C(C(C(C(C1O)O)O)[NH3+])O
Canonical_SMILES	NC(=[NH2])N[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]1O)[NH3+])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)/p+2/fC7H18N4O4/h8,11H,9-10H2/q+2
InChI_3D	1S/C7H17N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,11-15H,8-10H2/p+1/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/E:m/rA:33cCCCCCCCN+NN+NOOOOHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;d1;s1;s2;s1s3;s4;s5;s6;s7;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s8;s10;/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;2.3978,-.9927,0;4.3897,.6754,0;4.5393,-.1776,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.7627,1.2694,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;3.2113,-1.2896,0;-1.933,-.978,0;
Duplicates	ChEBI17156_s0_p7;ChEBI58035
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17156_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17156_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17156_s0_p7.sdf