CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3802_p7 (1506)

Formula C₁₅H₂₀NO₃

MW 262.33

InChIKey OJADCNKLFKWRHJ-VEQVKZQWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.3263

PSA 50.97

MR 76.9392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.83958

PM7_Total_Energy_ev -3178.37861

PM7_Electronic_Energy_ev -22368.29738

PM7_Dipole_Debye 15.97007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.531

PM7_LUMO_Energy_ev -3.699

PM7_COSMO_Area_square_ang 288.67

PM7_COSMO_Volue_cubic_ang 322.6

PM7_Electron_Affinity_ev 3.699

PM7_Ionization_Energy_ev 11.531

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -7.615

PM7_Electronigativity_ev 7.615

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 7.404012385086824

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

SMILES c1cc(cc(c1)O)C(=O)OC2CC3CCC(C2)[NH+]3C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cccc(c1)O

InChI 1/C15H19NO3/c1-16-11-5-6-12(16)9-14(8-11)19-15(18)10-3-2-4-13(17)7-10/h2-4,7,11-12,14,17H,5-6,8-9H2,1H3/p+1/fC15H20NO3/h16H/q+1

InChI_3D 1S/C15H19NO3/c1-16-11-5-6-12(16)9-14(8-11)19-15(18)10-3-2-4-13(17)7-10/h2-4,7,11-12,14,17H,5-6,8-9H2,1H3/p+1/t11-,12+,14-

AuxInfo 1/1/N:15,1,2,3,8,9,4,10,11,5,12,13,6,14,7,16,18,17,19/E:(5,6)(8,9)(11,12)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;;;s8s10;s9s11;s10s11;;s12s13s15;d7;s6;s7s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s18;s16;/rC:4.2244,1.0852,0;3.2361,1.2381,0;4.5853,.147,0;2.9659,-.4759,0;2.605,.4623,0;3.9579,-.6383,0;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;4.3169,-1.5716,0;.9876,-.1572,0;4.5382,1.4745,0;3.0566,1.7048,0;5.0794,.0706,0;2.6504,-.8637,0;-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;4.8108,-1.6495,0;-2.4162,4.06,0;

Duplicates ChEBI3802_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3802_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3802_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3802_p7.sdf

Formula	C₁₅H₂₀NO₃
MW	262.33
InChIKey	OJADCNKLFKWRHJ-VEQVKZQWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.3263
PSA	50.97
MR	76.9392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.83958
PM7_Total_Energy_ev	-3178.37861
PM7_Electronic_Energy_ev	-22368.29738
PM7_Dipole_Debye	15.97007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.531
PM7_LUMO_Energy_ev	-3.699
PM7_COSMO_Area_square_ang	288.67
PM7_COSMO_Volue_cubic_ang	322.6
PM7_Electron_Affinity_ev	3.699
PM7_Ionization_Energy_ev	11.531
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-7.615
PM7_Electronigativity_ev	7.615
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	7.404012385086824
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxybenzoate
SMILES	c1cc(cc(c1)O)C(=O)OC2CC3CCC(C2)[NH+]3C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cccc(c1)O
InChI	1/C15H19NO3/c1-16-11-5-6-12(16)9-14(8-11)19-15(18)10-3-2-4-13(17)7-10/h2-4,7,11-12,14,17H,5-6,8-9H2,1H3/p+1/fC15H20NO3/h16H/q+1
InChI_3D	1S/C15H19NO3/c1-16-11-5-6-12(16)9-14(8-11)19-15(18)10-3-2-4-13(17)7-10/h2-4,7,11-12,14,17H,5-6,8-9H2,1H3/p+1/t11-,12+,14-
AuxInfo	1/1/N:15,1,2,3,8,9,4,10,11,5,12,13,6,14,7,16,18,17,19/E:(5,6)(8,9)(11,12)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;;;s8s10;s9s11;s10s11;;s12s13s15;d7;s6;s7s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s18;s16;/rC:4.2244,1.0852,0;3.2361,1.2381,0;4.5853,.147,0;2.9659,-.4759,0;2.605,.4623,0;3.9579,-.6383,0;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;4.3169,-1.5716,0;.9876,-.1572,0;4.5382,1.4745,0;3.0566,1.7048,0;5.0794,.0706,0;2.6504,-.8637,0;-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;4.8108,-1.6495,0;-2.4162,4.06,0;
Duplicates	ChEBI3802_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3802_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3802_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3802_p7.sdf