CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3043_p7 (988)

Formula C₁₅H₂₀NO₂

MW 246.33

InChIKey XQJMXPAEFMWDOZ-FSRVEJHYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 2.6207

PSA 30.74

MR 74.9162

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.31821

PM7_Total_Energy_ev -2883.03704

PM7_Electronic_Energy_ev -20465.41524

PM7_Dipole_Debye 14.29875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.182

PM7_LUMO_Energy_ev -3.676

PM7_COSMO_Area_square_ang 279.15

PM7_COSMO_Volue_cubic_ang 311.48

PM7_Electron_Affinity_ev 3.676

PM7_Ionization_Energy_ev 12.182

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -7.929

PM7_Electronigativity_ev 7.929

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 7.391140489066541

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

SMILES c1ccc(cc1)C(=O)OC2CC3CCC(C2)[NH+]3C

Canonical_SMILES O=C(c1ccccc1)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C

InChI 1/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/p+1/fC15H20NO2/h16H/q+1

InChI_3D 1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/p+1/t12-,13+,14-

AuxInfo 1/1/N:15,1,2,3,4,5,8,9,10,11,6,12,13,14,7,16,17,18/E:(3,4)(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;;;s8s10;s9s11;s10s11;;s12s13s15;d7;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;/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;-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;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;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;-.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;-2.4162,4.06,0;

Duplicates ChEBI3043_p7;ChEBI9755_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3043_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3043_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3043_p7.sdf

Formula	C₁₅H₂₀NO₂
MW	246.33
InChIKey	XQJMXPAEFMWDOZ-FSRVEJHYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	2.6207
PSA	30.74
MR	74.9162
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.31821
PM7_Total_Energy_ev	-2883.03704
PM7_Electronic_Energy_ev	-20465.41524
PM7_Dipole_Debye	14.29875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.182
PM7_LUMO_Energy_ev	-3.676
PM7_COSMO_Area_square_ang	279.15
PM7_COSMO_Volue_cubic_ang	311.48
PM7_Electron_Affinity_ev	3.676
PM7_Ionization_Energy_ev	12.182
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-7.929
PM7_Electronigativity_ev	7.929
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	7.391140489066541
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2CC3CCC(C2)[NH+]3C
Canonical_SMILES	O=C(c1ccccc1)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
InChI	1/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/p+1/fC15H20NO2/h16H/q+1
InChI_3D	1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/p+1/t12-,13+,14-
AuxInfo	1/1/N:15,1,2,3,4,5,8,9,10,11,6,12,13,14,7,16,17,18/E:(3,4)(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;;;s8s10;s9s11;s10s11;;s12s13s15;d7;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;/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;-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;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;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;-.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;-2.4162,4.06,0;
Duplicates	ChEBI3043_p7;ChEBI9755_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3043_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3043_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3043_p7.sdf