CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3868_p0 (1532)

Formula C₁₇H₂₃NO₄

MW 305.37

InChIKey AEFPCFUCFQBXDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.4237

PSA 48

MR 86.9375

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.85479

PM7_Total_Energy_ev -3765.37156

PM7_Electronic_Energy_ev -28064.93799

PM7_Dipole_Debye 1.27855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 334.65

PM7_COSMO_Volue_cubic_ang 371.38

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.4504881868462185

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

SMILES c1cc(c(cc1C(=O)OC2CC3CCC(C2)N3C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C

InChI 1/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3

InChI_3D 1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3/t12-,13+,14-

AuxInfo 1/0/N:15,16,17,1,8,9,2,3,10,11,4,12,13,14,5,6,7,18,19,20,21,22/E:(5,6)(9,10)(12,13)/rA:45cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;;;s8s10;s9s11;s10s11;;;;s12s13s15;d7;s5s16;s6s17;s7s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;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;;-2.0701,4.8241,0;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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;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;

Duplicates ChEBI3868_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3868_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3868_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3868_p0.sdf

Formula	C₁₇H₂₃NO₄
MW	305.37
InChIKey	AEFPCFUCFQBXDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.4237
PSA	48
MR	86.9375
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.85479
PM7_Total_Energy_ev	-3765.37156
PM7_Electronic_Energy_ev	-28064.93799
PM7_Dipole_Debye	1.27855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	334.65
PM7_COSMO_Volue_cubic_ang	371.38
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.4504881868462185
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
SMILES	c1cc(c(cc1C(=O)OC2CC3CCC(C2)N3C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C
InChI	1/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3
InChI_3D	1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3/t12-,13+,14-
AuxInfo	1/0/N:15,16,17,1,8,9,2,3,10,11,4,12,13,14,5,6,7,18,19,20,21,22/E:(5,6)(9,10)(12,13)/rA:45cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;;;s8s10;s9s11;s10s11;;;;s12s13s15;d7;s5s16;s6s17;s7s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;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;;-2.0701,4.8241,0;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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;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;
Duplicates	ChEBI3868_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3868_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3868_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3868_p0.sdf