CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01515_p0 (1716)

Formula C₁₆H₁₉NO₄

MW 289.33

InChIKey GVGYEFKIHJTNQZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 1

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 -1.02

logP 1.7172

PSA 66.84

MR 80.5323

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.0893

PM7_Total_Energy_ev -3589.34113

PM7_Electronic_Energy_ev -26594.30172

PM7_Dipole_Debye 2.25427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 297.85

PM7_COSMO_Volue_cubic_ang 347.6

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.670903211009174

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

SMILES c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)O)N3C

Canonical_SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)O

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/h18H

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)/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:16,1,2,3,4,5,9,10,11,6,13,14,15,12,8,7,17,20,19,18,21/E:(3,4)(5,6)/rA:40cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/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;s20;/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;;-2.0701,4.8241,0;-1.9728,3.8288,0;.6383,-2.378,0;-.3277,-1.374,0;-2.0369,-1.0939,0;-.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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;-2.1178,-1.5873,0;

Duplicates DB01515_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01515_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01515_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01515_p0.sdf

Formula	C₁₆H₁₉NO₄
MW	289.33
InChIKey	GVGYEFKIHJTNQZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	1
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	-1.02
logP	1.7172
PSA	66.84
MR	80.5323
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.0893
PM7_Total_Energy_ev	-3589.34113
PM7_Electronic_Energy_ev	-26594.30172
PM7_Dipole_Debye	2.25427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	297.85
PM7_COSMO_Volue_cubic_ang	347.6
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.670903211009174
OPENEYE_Name	(1~{R},2~{R},3~{S},5~{S},8~{S})-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILES	c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)O)N3C
Canonical_SMILES	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)O
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/h18H
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)/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:16,1,2,3,4,5,9,10,11,6,13,14,15,12,8,7,17,20,19,18,21/E:(3,4)(5,6)/rA:40cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/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;s20;/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;;-2.0701,4.8241,0;-1.9728,3.8288,0;.6383,-2.378,0;-.3277,-1.374,0;-2.0369,-1.0939,0;-.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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;-2.1178,-1.5873,0;
Duplicates	DB01515_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01515_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01515_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01515_p0.sdf