CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00907_p0 (1050)

Formula C₁₇H₂₁NO₄

MW 303.36

InChIKey ZPUCINDJVBIVPJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 1.8056

PSA 55.84

MR 84.8525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.83685

PM7_Total_Energy_ev -3738.88033

PM7_Electronic_Energy_ev -28826.79162

PM7_Dipole_Debye 1.9092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 315.94

PM7_COSMO_Volue_cubic_ang 370.26

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.671

PM7_Global_Hardness_ev 4.3355

PM7_Global_Softness_ev 0.23065390381732212

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.083875

PM7_Electrophilicity_ev 2.5982311440433628

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

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

Canonical_SMILES COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1

InChI 1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3

InChI_3D 1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,4,5,9,10,11,6,13,14,15,12,7,8,18,19,20,22,21/E:(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;;s8;s9s11;s10s12;s11s12;;;s13s14s16;d7;d8;s7s15;s8s17;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:4.5905,.1463,0;3.9628,-.6322,0;4.2355,1.0812,0;2.9701,-.4742,0;3.2428,1.2392,0;2.605,.4623,0;1.6175,.6195,0;-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;-2.1987,-2.0807,0;-1.9728,3.8288,0;1.2598,1.5533,0;-.3277,-1.374,0;.9876,-.1572,0;-2.0369,-1.0939,0;5.0842,.0677,0;4.1423,-1.0989,0;4.551,1.4691,0;2.6563,-.8635,0;3.0653,1.7067,0;-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;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;

Duplicates DB00907_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00907_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00907_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00907_p0.sdf

Formula	C₁₇H₂₁NO₄
MW	303.36
InChIKey	ZPUCINDJVBIVPJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	1.8056
PSA	55.84
MR	84.8525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.83685
PM7_Total_Energy_ev	-3738.88033
PM7_Electronic_Energy_ev	-28826.79162
PM7_Dipole_Debye	1.9092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	315.94
PM7_COSMO_Volue_cubic_ang	370.26
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.671
PM7_Global_Hardness_ev	4.3355
PM7_Global_Softness_ev	0.23065390381732212
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.083875
PM7_Electrophilicity_ev	2.5982311440433628
OPENEYE_Name	methyl (1~{R},2~{R},3~{S},5~{S},8~{S})-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)OC)N3C
Canonical_SMILES	COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1
InChI	1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
InChI_3D	1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,4,5,9,10,11,6,13,14,15,12,7,8,18,19,20,22,21/E:(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;;s8;s9s11;s10s12;s11s12;;;s13s14s16;d7;d8;s7s15;s8s17;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:4.5905,.1463,0;3.9628,-.6322,0;4.2355,1.0812,0;2.9701,-.4742,0;3.2428,1.2392,0;2.605,.4623,0;1.6175,.6195,0;-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;-2.1987,-2.0807,0;-1.9728,3.8288,0;1.2598,1.5533,0;-.3277,-1.374,0;.9876,-.1572,0;-2.0369,-1.0939,0;5.0842,.0677,0;4.1423,-1.0989,0;4.551,1.4691,0;2.6563,-.8635,0;3.0653,1.7067,0;-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;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;
Duplicates	DB00907_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00907_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00907_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00907_p0.sdf