CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3337_p7 (1186)

Formula C₇H₁₄NO₄

MW 176.19

InChIKey FXFBVZOJVHCEDO-KPKKIZCUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -1.9337

PSA 97.53

MR 43.8996

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.17621

PM7_Total_Energy_ev -2409.94191

PM7_Electronic_Energy_ev -14048.6887

PM7_Dipole_Debye 2.60909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.619

PM7_LUMO_Energy_ev -3.918

PM7_COSMO_Area_square_ang 180.05

PM7_COSMO_Volue_cubic_ang 197.74

PM7_Electron_Affinity_ev 3.918

PM7_Ionization_Energy_ev 14.619

PM7_Energy_Gap_ev 10.701

PM7_Global_Hardness_ev 5.3505

PM7_Global_Softness_ev 0.186898420708345

PM7_Chemical_Potential_ev -9.2685

PM7_Electronigativity_ev 9.2685

PM7_Back_Donation_Energy_ev -1.337625

PM7_Electrophilicity_ev 8.027763036164844

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S},5~{R})-8-azoniabicyclo[3.2.1]octane-1,2,3,4-tetrol

SMILES C1CC2(C(C(C(C1[NH2+]2)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H]2CC[C@@]([C@@H]1O)([NH2+]2)O

InChI 1/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/p+1/fC7H14NO4/h8H/q+1

InChI_3D 1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/p+1/t3-,4+,5-,6-,7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:26cCCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s2s6;s3s7;s4;s5;s6;s7;s1;s1;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s8;/rC:-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-.3508,1.7098,0;;-.8184,.9864,0;-2.1336,1.3957,0;-1.9728,3.8288,0;-.0721,2.6702,0;-.4952,-.8688,0;-.9801,-.0004,0;-2.0901,.3966,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;.1488,1.6898,0;.4938,-.0786,0;-1.2438,.7236,0;-2.4162,4.06,0;.4134,2.7896,0;-.2428,-1.3004,0;-1.4479,-.1771,0;-2.5118,.128,0;-1.5826,4.1415,0;

Duplicates ChEBI3337_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3337_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3337_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3337_p7.sdf

Formula	C₇H₁₄NO₄
MW	176.19
InChIKey	FXFBVZOJVHCEDO-KPKKIZCUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-1.9337
PSA	97.53
MR	43.8996
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.17621
PM7_Total_Energy_ev	-2409.94191
PM7_Electronic_Energy_ev	-14048.6887
PM7_Dipole_Debye	2.60909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.619
PM7_LUMO_Energy_ev	-3.918
PM7_COSMO_Area_square_ang	180.05
PM7_COSMO_Volue_cubic_ang	197.74
PM7_Electron_Affinity_ev	3.918
PM7_Ionization_Energy_ev	14.619
PM7_Energy_Gap_ev	10.701
PM7_Global_Hardness_ev	5.3505
PM7_Global_Softness_ev	0.186898420708345
PM7_Chemical_Potential_ev	-9.2685
PM7_Electronigativity_ev	9.2685
PM7_Back_Donation_Energy_ev	-1.337625
PM7_Electrophilicity_ev	8.027763036164844
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S},5~{R})-8-azoniabicyclo[3.2.1]octane-1,2,3,4-tetrol
SMILES	C1CC2(C(C(C(C1[NH2+]2)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H]2CC[C@@]([C@@H]1O)([NH2+]2)O
InChI	1/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/p+1/fC7H14NO4/h8H/q+1
InChI_3D	1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/p+1/t3-,4+,5-,6-,7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:26cCCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s2s6;s3s7;s4;s5;s6;s7;s1;s1;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s8;/rC:-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-.3508,1.7098,0;;-.8184,.9864,0;-2.1336,1.3957,0;-1.9728,3.8288,0;-.0721,2.6702,0;-.4952,-.8688,0;-.9801,-.0004,0;-2.0901,.3966,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;.1488,1.6898,0;.4938,-.0786,0;-1.2438,.7236,0;-2.4162,4.06,0;.4134,2.7896,0;-.2428,-1.3004,0;-1.4479,-.1771,0;-2.5118,.128,0;-1.5826,4.1415,0;
Duplicates	ChEBI3337_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3337_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3337_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3337_p7.sdf