CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3868_p7 (1533)

Formula C₁₇H₂₄NO₄

MW 306.38

InChIKey AEFPCFUCFQBXDQ-ZXXFWVKCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.6379

PSA 49.2

MR 87.9002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.88544

PM7_Total_Energy_ev -3772.67472

PM7_Electronic_Energy_ev -28447.90453

PM7_Dipole_Debye 18.52076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.695

PM7_LUMO_Energy_ev -3.649

PM7_COSMO_Area_square_ang 339.45

PM7_COSMO_Volue_cubic_ang 374.06

PM7_Electron_Affinity_ev 3.649

PM7_Ionization_Energy_ev 10.695

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -7.172

PM7_Electronigativity_ev 7.172

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 7.300253193301164

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

SMILES c1cc(c(cc1C(=O)OC2CC3CCC(C2)[NH+]3C)OC)OC

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

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/p+1/fC17H24NO4/h18H/q+1

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/p+1/t12-,13+,14-

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;;-1.1924,4.4541,0;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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;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;-2.4162,4.06,0;

Duplicates ChEBI3868_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3868_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3868_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3868_p7.sdf

Formula	C₁₇H₂₄NO₄
MW	306.38
InChIKey	AEFPCFUCFQBXDQ-ZXXFWVKCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.6379
PSA	49.2
MR	87.9002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.88544
PM7_Total_Energy_ev	-3772.67472
PM7_Electronic_Energy_ev	-28447.90453
PM7_Dipole_Debye	18.52076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.695
PM7_LUMO_Energy_ev	-3.649
PM7_COSMO_Area_square_ang	339.45
PM7_COSMO_Volue_cubic_ang	374.06
PM7_Electron_Affinity_ev	3.649
PM7_Ionization_Energy_ev	10.695
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-7.172
PM7_Electronigativity_ev	7.172
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	7.300253193301164
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
SMILES	c1cc(c(cc1C(=O)OC2CC3CCC(C2)[NH+]3C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
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/p+1/fC17H24NO4/h18H/q+1
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/p+1/t12-,13+,14-
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;;-1.1924,4.4541,0;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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;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;-2.4162,4.06,0;
Duplicates	ChEBI3868_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3868_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3868_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3868_p7.sdf