CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01515_p7 (1717)

Formula C₁₆H₁₉NO₄

MW 289.33

InChIKey GVGYEFKIHJTNQZ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 1.9314

PSA 68.04

MR 81.495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.4869

PM7_Total_Energy_ev -3588.43326

PM7_Electronic_Energy_ev -26816.98626

PM7_Dipole_Debye 11.13674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 294

PM7_COSMO_Volue_cubic_ang 344.61

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 2.3598898329660134

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

SMILES c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)[O-])[NH+]3C

Canonical_SMILES O=C(c1ccccc1)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)O)[N@H+]2C

InChI 1/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/f/h17H

InChI_3D 1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/p+1/t11-,12+,13-,14+/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,9,10,11,6,13,14,15,12,8,7,17,19,20,18,21/E:(3,4)(5,6)(18,19)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;;s8;s9s11;s10s12;s11s12;;s13s14s16;d7;d8;s8;s7s15;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:-1.8524,-4.9991,0;-2.3597,-4.1373,0;-.8523,-4.9964,0;-1.862,-3.264,0;-.3546,-4.1231,0;-.8569,-3.2524,0;-.3617,-2.3836,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;-1.9728,3.8288,0;.6383,-2.378,0;-2.0369,-1.0939,0;-.3277,-1.374,0;-.8665,-1.5204,0;-2.0999,-5.4335,0;-2.8597,-4.1408,0;-.6005,-5.4284,0;-2.1156,-2.8331,0;.1454,-4.1218,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;.4938,-.0786,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates DB01515_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01515_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01515_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01515_p7.sdf

Formula	C₁₆H₁₉NO₄
MW	289.33
InChIKey	GVGYEFKIHJTNQZ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	1.9314
PSA	68.04
MR	81.495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.4869
PM7_Total_Energy_ev	-3588.43326
PM7_Electronic_Energy_ev	-26816.98626
PM7_Dipole_Debye	11.13674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	294
PM7_COSMO_Volue_cubic_ang	344.61
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	2.3598898329660134
OPENEYE_Name	(1~{R},2~{R},3~{S},5~{S},8~{S})-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)[O-])[NH+]3C
Canonical_SMILES	O=C(c1ccccc1)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)O)[N@H+]2C
InChI	1/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/f/h17H
InChI_3D	1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/p+1/t11-,12+,13-,14+/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,9,10,11,6,13,14,15,12,8,7,17,19,20,18,21/E:(3,4)(5,6)(18,19)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;;s8;s9s11;s10s12;s11s12;;s13s14s16;d7;d8;s8;s7s15;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:-1.8524,-4.9991,0;-2.3597,-4.1373,0;-.8523,-4.9964,0;-1.862,-3.264,0;-.3546,-4.1231,0;-.8569,-3.2524,0;-.3617,-2.3836,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;-1.9728,3.8288,0;.6383,-2.378,0;-2.0369,-1.0939,0;-.3277,-1.374,0;-.8665,-1.5204,0;-2.0999,-5.4335,0;-2.8597,-4.1408,0;-.6005,-5.4284,0;-2.1156,-2.8331,0;.1454,-4.1218,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;.4938,-.0786,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	DB01515_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01515_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01515_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01515_p7.sdf