CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01816_p7 (2045)

Formula C₈H₁₆NO₄

MW 190.22

InChIKey JDVVGAQPNNXQDW-ZONWUMTBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.73

logP -2.33

PSA 85.36

MR 48.7629

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.25396

PM7_Total_Energy_ev -2559.47505

PM7_Electronic_Energy_ev -15450.82891

PM7_Dipole_Debye 5.11834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.173

PM7_LUMO_Energy_ev -4.166

PM7_COSMO_Area_square_ang 203.37

PM7_COSMO_Volue_cubic_ang 223.74

PM7_Electron_Affinity_ev 4.166

PM7_Ionization_Energy_ev 14.173

PM7_Energy_Gap_ev 10.007

PM7_Global_Hardness_ev 5.0035

PM7_Global_Softness_ev 0.199860097931448

PM7_Chemical_Potential_ev -9.1695

PM7_Electronigativity_ev 9.1695

PM7_Back_Donation_Energy_ev -1.250875

PM7_Electrophilicity_ev 8.402091560907365

OPENEYE_Name (1~{S},4~{R},6~{S},7~{R},8~{R},8~{a}~{R})-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-1,6,7,8-tetrol

SMILES C1C[NH+]2CC(C(C(C2C1O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)C[N@@H+]2[C@@H]([C@H]1O)[C@@H](O)CC2

InChI 1/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/fC8H16NO4/h9H/q+1

InChI_3D 1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/t4-,5-,6+,7+,8+/m0/s1

AuxInfo 1/1/N:1,2,3,5,6,4,8,7,9,10,11,13,12/F:m/rA:29cCCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/rB:s1;;;s1s4;s3;s4;s6s7;s2s3s4;s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s9;/rC:3.2858,-.5036,0;2.6938,.311,0;.868,.5079,0;1.736,-1.0071,0;2.6938,-1.3184,0;;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;4.2093,-2.1935,0;-1.7228,-.3072,0;1.5095,-2.2708,0;-.5955,-2.6514,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,.561,0;.5459,.8903,0;1.1901,.8903,0;1.3035,-.7562,0;2.4904,-1.7752,0;-.1728,.4692,0;.5468,-1.8869,0;-.4925,-.9194,0;4.2093,-2.6935,0;-2.045,.0752,0;1.3377,-2.7404,0;-1.0877,-2.7391,0;2.1405,-.2939,0;

Duplicates DB01816_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01816_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01816_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01816_p7.sdf

Formula	C₈H₁₆NO₄
MW	190.22
InChIKey	JDVVGAQPNNXQDW-ZONWUMTBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.73
logP	-2.33
PSA	85.36
MR	48.7629
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.25396
PM7_Total_Energy_ev	-2559.47505
PM7_Electronic_Energy_ev	-15450.82891
PM7_Dipole_Debye	5.11834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.173
PM7_LUMO_Energy_ev	-4.166
PM7_COSMO_Area_square_ang	203.37
PM7_COSMO_Volue_cubic_ang	223.74
PM7_Electron_Affinity_ev	4.166
PM7_Ionization_Energy_ev	14.173
PM7_Energy_Gap_ev	10.007
PM7_Global_Hardness_ev	5.0035
PM7_Global_Softness_ev	0.199860097931448
PM7_Chemical_Potential_ev	-9.1695
PM7_Electronigativity_ev	9.1695
PM7_Back_Donation_Energy_ev	-1.250875
PM7_Electrophilicity_ev	8.402091560907365
OPENEYE_Name	(1~{S},4~{R},6~{S},7~{R},8~{R},8~{a}~{R})-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-1,6,7,8-tetrol
SMILES	C1C[NH+]2CC(C(C(C2C1O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)C[N@@H+]2[C@@H]([C@H]1O)[C@@H](O)CC2
InChI	1/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/fC8H16NO4/h9H/q+1
InChI_3D	1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/t4-,5-,6+,7+,8+/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,4,8,7,9,10,11,13,12/F:m/rA:29cCCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/rB:s1;;;s1s4;s3;s4;s6s7;s2s3s4;s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s9;/rC:3.2858,-.5036,0;2.6938,.311,0;.868,.5079,0;1.736,-1.0071,0;2.6938,-1.3184,0;;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;4.2093,-2.1935,0;-1.7228,-.3072,0;1.5095,-2.2708,0;-.5955,-2.6514,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,.561,0;.5459,.8903,0;1.1901,.8903,0;1.3035,-.7562,0;2.4904,-1.7752,0;-.1728,.4692,0;.5468,-1.8869,0;-.4925,-.9194,0;4.2093,-2.6935,0;-2.045,.0752,0;1.3377,-2.7404,0;-1.0877,-2.7391,0;2.1405,-.2939,0;
Duplicates	DB01816_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01816_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01816_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01816_p7.sdf