CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00907_p7 (1051)

Formula C₁₇H₂₂NO₄

MW 304.37

InChIKey ZPUCINDJVBIVPJ-SKKFEPNJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.0198

PSA 57.04

MR 85.8152

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.84611

PM7_Total_Energy_ev -3746.42198

PM7_Electronic_Energy_ev -29492.87787

PM7_Dipole_Debye 11.28025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.241

PM7_LUMO_Energy_ev -3.449

PM7_COSMO_Area_square_ang 311.59

PM7_COSMO_Volue_cubic_ang 373.67

PM7_Electron_Affinity_ev 3.449

PM7_Ionization_Energy_ev 12.241

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -7.845

PM7_Electronigativity_ev 7.845

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 7.0000028434940855

OPENEYE_Name methyl (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)OC)[NH+]3C

Canonical_SMILES COC(=O)[C@H]1[C@H](C[C@H]2[N@@H+]([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/p+1/fC17H22NO4/h18H/q+1

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/p+1/t12-,13+,14-,15+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;-2.4162,4.06,0;

Duplicates DB00907_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00907_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00907_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00907_p7.sdf

Formula	C₁₇H₂₂NO₄
MW	304.37
InChIKey	ZPUCINDJVBIVPJ-SKKFEPNJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.0198
PSA	57.04
MR	85.8152
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.84611
PM7_Total_Energy_ev	-3746.42198
PM7_Electronic_Energy_ev	-29492.87787
PM7_Dipole_Debye	11.28025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.241
PM7_LUMO_Energy_ev	-3.449
PM7_COSMO_Area_square_ang	311.59
PM7_COSMO_Volue_cubic_ang	373.67
PM7_Electron_Affinity_ev	3.449
PM7_Ionization_Energy_ev	12.241
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-7.845
PM7_Electronigativity_ev	7.845
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	7.0000028434940855
OPENEYE_Name	methyl (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)OC)[NH+]3C
Canonical_SMILES	COC(=O)[C@H]1[C@H](C[C@H]2[N@@H+]([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/p+1/fC17H22NO4/h18H/q+1
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/p+1/t12-,13+,14-,15+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;-2.4162,4.06,0;
Duplicates	DB00907_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00907_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00907_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00907_p7.sdf