CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3802_p0 (1505)

Formula C₁₅H₁₉NO₃

MW 261.32

InChIKey OJADCNKLFKWRHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.1121

PSA 49.77

MR 75.9765

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.71081

PM7_Total_Energy_ev -3171.11111

PM7_Electronic_Energy_ev -21993.02037

PM7_Dipole_Debye 2.32024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 286.62

PM7_COSMO_Volue_cubic_ang 319.32

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.8065204001922845

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

SMILES c1cc(cc(c1)O)C(=O)OC2CC3CCC(C2)N3C

Canonical_SMILES CN1[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

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/t11-,12+,14-

AuxInfo 1/0/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)/rA:38cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;/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;;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;4.8108,-1.6495,0;

Duplicates ChEBI3802_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3802_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3802_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3802_p0.sdf

Formula	C₁₅H₁₉NO₃
MW	261.32
InChIKey	OJADCNKLFKWRHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.1121
PSA	49.77
MR	75.9765
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.71081
PM7_Total_Energy_ev	-3171.11111
PM7_Electronic_Energy_ev	-21993.02037
PM7_Dipole_Debye	2.32024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	286.62
PM7_COSMO_Volue_cubic_ang	319.32
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.8065204001922845
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxybenzoate
SMILES	c1cc(cc(c1)O)C(=O)OC2CC3CCC(C2)N3C
Canonical_SMILES	CN1[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
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/t11-,12+,14-
AuxInfo	1/0/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)/rA:38cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;/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;;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;4.8108,-1.6495,0;
Duplicates	ChEBI3802_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3802_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3802_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3802_p0.sdf