CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3870_p0 (1535)

Formula C₁₆H₂₁NO₄

MW 291.35

InChIKey HDLNHIIKSUHARQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.4724

PSA 56.79

MR 82.0362

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.65694

PM7_Total_Energy_ev -3615.50852

PM7_Electronic_Energy_ev -25984.59567

PM7_Dipole_Debye 1.08345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 318.32

PM7_COSMO_Volue_cubic_ang 349.2

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 2.481677565876549

OPENEYE_Name [(1~{S},5~{R})-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate

SMILES c1cc(c(cc1C(=O)OC2CC3CCC(C2)N3)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2

InChI 1/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3

InChI_3D 1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3/t11-,12+,13-

AuxInfo 1/0/N:15,16,1,8,9,2,3,10,11,4,12,13,14,5,6,7,17,18,19,20,21/E:(4,5)(8,9)(11,12)/rA:42cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;;;s8s10;s9s11;s10s11;;;s12s13;d7;s5s15;s6s16;s7s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:2.9641,-.471,0;3.951,-.6325,0;3.2394,1.2421,0;2.605,.4623,0;4.5853,.1473,0;4.2327,1.0885,0;1.6175,.6195,0;-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;;5.9257,-.9497,0;5.8511,1.7057,0;-1.9728,3.8288,0;1.2598,1.5533,0;5.5722,-.0142,0;4.8637,1.8643,0;.9876,-.1572,0;2.6486,-.8589,0;4.1285,-1.1,0;3.0598,1.7088,0;-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;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;5.458,-1.1264,0;6.1025,-1.4174,0;6.3934,-.7729,0;5.7718,1.212,0;5.9304,2.1994,0;6.3447,1.6264,0;-2.0214,4.3264,0;

Duplicates ChEBI3870_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3870_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3870_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3870_p0.sdf

Formula	C₁₆H₂₁NO₄
MW	291.35
InChIKey	HDLNHIIKSUHARQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.4724
PSA	56.79
MR	82.0362
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.65694
PM7_Total_Energy_ev	-3615.50852
PM7_Electronic_Energy_ev	-25984.59567
PM7_Dipole_Debye	1.08345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	318.32
PM7_COSMO_Volue_cubic_ang	349.2
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	2.481677565876549
OPENEYE_Name	[(1~{S},5~{R})-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
SMILES	c1cc(c(cc1C(=O)OC2CC3CCC(C2)N3)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2
InChI	1/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3
InChI_3D	1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3/t11-,12+,13-
AuxInfo	1/0/N:15,16,1,8,9,2,3,10,11,4,12,13,14,5,6,7,17,18,19,20,21/E:(4,5)(8,9)(11,12)/rA:42cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;;;s8s10;s9s11;s10s11;;;s12s13;d7;s5s15;s6s16;s7s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:2.9641,-.471,0;3.951,-.6325,0;3.2394,1.2421,0;2.605,.4623,0;4.5853,.1473,0;4.2327,1.0885,0;1.6175,.6195,0;-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;;5.9257,-.9497,0;5.8511,1.7057,0;-1.9728,3.8288,0;1.2598,1.5533,0;5.5722,-.0142,0;4.8637,1.8643,0;.9876,-.1572,0;2.6486,-.8589,0;4.1285,-1.1,0;3.0598,1.7088,0;-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;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;5.458,-1.1264,0;6.1025,-1.4174,0;6.3934,-.7729,0;5.7718,1.212,0;5.9304,2.1994,0;6.3447,1.6264,0;-2.0214,4.3264,0;
Duplicates	ChEBI3870_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3870_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3870_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3870_p0.sdf