CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178585_p7 (94707)

Formula C₁₆H₂₀NO₄

MW 290.34

InChIKey AYDBLCSLKNTEJL-CEYCVOHINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.0685

PSA 69.21

MR 80.9139

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.35587

PM7_Total_Energy_ev -3596.56821

PM7_Electronic_Energy_ev -27234.12928

PM7_Dipole_Debye 11.63505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.291

PM7_LUMO_Energy_ev -3.299

PM7_COSMO_Area_square_ang 296.11

PM7_COSMO_Volue_cubic_ang 349.97

PM7_Electron_Affinity_ev 3.299

PM7_Ionization_Energy_ev 12.291

PM7_Energy_Gap_ev 8.992

PM7_Global_Hardness_ev 4.496

PM7_Global_Softness_ev 0.22241992882562278

PM7_Chemical_Potential_ev -7.795

PM7_Electronigativity_ev 7.795

PM7_Back_Donation_Energy_ev -1.124

PM7_Electrophilicity_ev 6.757342637900356

OPENEYE_Name methyl (1~{R},2~{R},3~{S},5~{S})-3-benzoyloxy-8-azoniabicyclo[3.2.1]octane-2-carboxylate

SMILES c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)OC)[NH2+]3

Canonical_SMILES COC(=O)[C@H]1[C@H](C[C@H]2[NH2+][C@@H]1CC2)OC(=O)c1ccccc1

InChI 1/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/p+1/fC16H20NO4/h17H/q+1

InChI_3D 1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/p+1/t11-,12+,13-,14+/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,9,10,11,6,13,14,15,12,7,8,17,18,19,21,20/E:(3,4)(5,6)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;;s8;s9s11;s10s12;s11s12;;s13s14;d7;d8;s7s15;s8s16;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;/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;-1.1014,-.7406,0;-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;;-2.1987,-2.0807,0;-1.9728,3.8288,0;1.2598,1.5533,0;-.3277,-1.374,0;.9876,-.1572,0;-2.0369,-1.0939,0;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;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;-2.4162,4.06,0;-1.5826,4.1415,0;

Duplicates ChEBI178585_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178585_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178585_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178585_p7.sdf

Formula	C₁₆H₂₀NO₄
MW	290.34
InChIKey	AYDBLCSLKNTEJL-CEYCVOHINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.0685
PSA	69.21
MR	80.9139
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.35587
PM7_Total_Energy_ev	-3596.56821
PM7_Electronic_Energy_ev	-27234.12928
PM7_Dipole_Debye	11.63505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.291
PM7_LUMO_Energy_ev	-3.299
PM7_COSMO_Area_square_ang	296.11
PM7_COSMO_Volue_cubic_ang	349.97
PM7_Electron_Affinity_ev	3.299
PM7_Ionization_Energy_ev	12.291
PM7_Energy_Gap_ev	8.992
PM7_Global_Hardness_ev	4.496
PM7_Global_Softness_ev	0.22241992882562278
PM7_Chemical_Potential_ev	-7.795
PM7_Electronigativity_ev	7.795
PM7_Back_Donation_Energy_ev	-1.124
PM7_Electrophilicity_ev	6.757342637900356
OPENEYE_Name	methyl (1~{R},2~{R},3~{S},5~{S})-3-benzoyloxy-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)OC)[NH2+]3
Canonical_SMILES	COC(=O)[C@H]1[C@H](C[C@H]2[NH2+][C@@H]1CC2)OC(=O)c1ccccc1
InChI	1/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/p+1/fC16H20NO4/h17H/q+1
InChI_3D	1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/p+1/t11-,12+,13-,14+/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,9,10,11,6,13,14,15,12,7,8,17,18,19,21,20/E:(3,4)(5,6)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;;s8;s9s11;s10s12;s11s12;;s13s14;d7;d8;s7s15;s8s16;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;/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;-1.1014,-.7406,0;-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;;-2.1987,-2.0807,0;-1.9728,3.8288,0;1.2598,1.5533,0;-.3277,-1.374,0;.9876,-.1572,0;-2.0369,-1.0939,0;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;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;-2.4162,4.06,0;-1.5826,4.1415,0;
Duplicates	ChEBI178585_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178585_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178585_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178585_p7.sdf