CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04658_p0 (4973)

Formula C₇H₁₃NO₄

MW 175.18

InChIKey FXFBVZOJVHCEDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -2.1479

PSA 92.95

MR 42.9369

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.47416

PM7_Total_Energy_ev -2402.97056

PM7_Electronic_Energy_ev -13652.17868

PM7_Dipole_Debye 1.02594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.227

PM7_LUMO_Energy_ev 1.737

PM7_COSMO_Area_square_ang 182.01

PM7_COSMO_Volue_cubic_ang 198.23

PM7_Electron_Affinity_ev -1.737

PM7_Ionization_Energy_ev 10.227

PM7_Energy_Gap_ev 11.964

PM7_Global_Hardness_ev 5.982

PM7_Global_Softness_ev 0.1671681711802073

PM7_Chemical_Potential_ev -4.245

PM7_Electronigativity_ev 4.245

PM7_Back_Donation_Energy_ev -1.4955

PM7_Electrophilicity_ev 1.5061873119358073

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

SMILES C1CC2(C(C(C(C1N2)O)O)O)O

Canonical_SMILES O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:25cCCCCCCCNOOOOHHHHHHHHHHHHH/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;/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;-2.0214,4.3264,0;.4134,2.7896,0;-.2428,-1.3004,0;-1.4479,-.1771,0;-2.5118,.128,0;

Duplicates DB04658_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04658_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04658_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04658_p0.sdf

Formula	C₇H₁₃NO₄
MW	175.18
InChIKey	FXFBVZOJVHCEDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-2.1479
PSA	92.95
MR	42.9369
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.47416
PM7_Total_Energy_ev	-2402.97056
PM7_Electronic_Energy_ev	-13652.17868
PM7_Dipole_Debye	1.02594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.227
PM7_LUMO_Energy_ev	1.737
PM7_COSMO_Area_square_ang	182.01
PM7_COSMO_Volue_cubic_ang	198.23
PM7_Electron_Affinity_ev	-1.737
PM7_Ionization_Energy_ev	10.227
PM7_Energy_Gap_ev	11.964
PM7_Global_Hardness_ev	5.982
PM7_Global_Softness_ev	0.1671681711802073
PM7_Chemical_Potential_ev	-4.245
PM7_Electronigativity_ev	4.245
PM7_Back_Donation_Energy_ev	-1.4955
PM7_Electrophilicity_ev	1.5061873119358073
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S},5~{R})-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
SMILES	C1CC2(C(C(C(C1N2)O)O)O)O
Canonical_SMILES	O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O
InChI	1/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2
InChI_3D	1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:25cCCCCCCCNOOOOHHHHHHHHHHHHH/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;/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;-2.0214,4.3264,0;.4134,2.7896,0;-.2428,-1.3004,0;-1.4479,-.1771,0;-2.5118,.128,0;
Duplicates	DB04658_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04658_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04658_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04658_p0.sdf