CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31167_p7 (9165)

Formula C₁₀H₁₈NO₂

MW 184.26

InChIKey MDIDMOWWLBGYPG-XFWYFJFONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

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 1.39

logP 1.3268

PSA 30.74

MR 55.0147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.84147

PM7_Total_Energy_ev -2242.45486

PM7_Electronic_Energy_ev -14273.31667

PM7_Dipole_Debye 9.35106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.779

PM7_LUMO_Energy_ev -3.755

PM7_COSMO_Area_square_ang 219.65

PM7_COSMO_Volue_cubic_ang 238.72

PM7_Electron_Affinity_ev 3.755

PM7_Ionization_Energy_ev 13.779

PM7_Energy_Gap_ev 10.024

PM7_Global_Hardness_ev 5.012

PM7_Global_Softness_ev 0.19952114924181963

PM7_Chemical_Potential_ev -8.767

PM7_Electronigativity_ev 8.767

PM7_Back_Donation_Energy_ev -1.253

PM7_Electrophilicity_ev 7.667626596169194

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

SMILES C(=O)(C)OC1CC2CCC(C1)[NH+]2C

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

InChI 1/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1/fC10H18NO2/h11H/q+1

InChI_3D 1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1/t8-,9+,10-

AuxInfo 1/1/N:9,10,2,3,4,5,1,6,7,8,11,12,13/E:(3,4)(5,6)(8,9)/F:m/E:m/rA:31cCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;s4s5;s1;;s6s7s10;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC: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;;2.605,.4623,0;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;-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;2.6836,.9561,0;2.5265,-.0315,0;3.0988,.3837,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates ChEBI31167_p7;ChEBI31170_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31167_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31167_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31167_p7.sdf

Formula	C₁₀H₁₈NO₂
MW	184.26
InChIKey	MDIDMOWWLBGYPG-XFWYFJFONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
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	1.39
logP	1.3268
PSA	30.74
MR	55.0147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.84147
PM7_Total_Energy_ev	-2242.45486
PM7_Electronic_Energy_ev	-14273.31667
PM7_Dipole_Debye	9.35106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.779
PM7_LUMO_Energy_ev	-3.755
PM7_COSMO_Area_square_ang	219.65
PM7_COSMO_Volue_cubic_ang	238.72
PM7_Electron_Affinity_ev	3.755
PM7_Ionization_Energy_ev	13.779
PM7_Energy_Gap_ev	10.024
PM7_Global_Hardness_ev	5.012
PM7_Global_Softness_ev	0.19952114924181963
PM7_Chemical_Potential_ev	-8.767
PM7_Electronigativity_ev	8.767
PM7_Back_Donation_Energy_ev	-1.253
PM7_Electrophilicity_ev	7.667626596169194
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] acetate
SMILES	C(=O)(C)OC1CC2CCC(C1)[NH+]2C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
InChI	1/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1/fC10H18NO2/h11H/q+1
InChI_3D	1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1/t8-,9+,10-
AuxInfo	1/1/N:9,10,2,3,4,5,1,6,7,8,11,12,13/E:(3,4)(5,6)(8,9)/F:m/E:m/rA:31cCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;s4s5;s1;;s6s7s10;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC: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;;2.605,.4623,0;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;-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;2.6836,.9561,0;2.5265,-.0315,0;3.0988,.3837,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	ChEBI31167_p7;ChEBI31170_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31167_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31167_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31167_p7.sdf