CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186843_p7 (101330)

Formula C₁₂H₂₂NO

MW 196.31

InChIKey YANGLOGEEOBUMT-IXXAJFEXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 0.9497

PSA 47.87

MR 58.1009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.76978

PM7_Total_Energy_ev -2247.33981

PM7_Electronic_Energy_ev -16525.67063

PM7_Dipole_Debye 12.25113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.251

PM7_LUMO_Energy_ev -3.379

PM7_COSMO_Area_square_ang 222.63

PM7_COSMO_Volue_cubic_ang 262.55

PM7_Electron_Affinity_ev 3.379

PM7_Ionization_Energy_ev 13.251

PM7_Energy_Gap_ev 9.872

PM7_Global_Hardness_ev 4.936

PM7_Global_Softness_ev 0.2025931928687196

PM7_Chemical_Potential_ev -8.315

PM7_Electronigativity_ev 8.315

PM7_Back_Donation_Energy_ev -1.234

PM7_Electrophilicity_ev 7.0035681726094

OPENEYE_Name [(1~{R},3~{S},5~{S},7~{R})-3-(hydroxymethyl)-5-methyl-1-adamantyl]ammonium

SMILES C1C2CC3(CC1(CC(C2)(C3)[NH3+])C)CO

Canonical_SMILES OC[C@@]12C[C@H]3C[C@](C1)(C)C[C@@](C2)(C3)[NH3+]

InChI 1/C12H21NO/c1-10-2-9-3-11(5-10,8-14)7-12(13,4-9)6-10/h9,14H,2-8,13H2,1H3/p+1/fC12H22NO/h13H/q+1

InChI_3D 1S/C12H21NO/c1-10-2-9-3-11(5-10,8-14)7-12(13,4-9)6-10/h9,14H,2-8,13H2,1H3/p+1/t9-,10+,11+,12-/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,5,6,12,7,8,9,10,13,14/F:m/rA:36cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s8;s9;s10;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s13;s13;s14;s13;/rC:;2.0572,-.0972,0;1.0593,1.4236,0;1.787,.5617,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-.782,1.5424,0;3.718,.474,0;1.8206,3.2925,0;4.6611,.1413,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;-.9646,1.077,0;-.5993,2.0079,0;-1.2474,1.7251,0;3.8844,.9455,0;3.5517,.0025,0;1.3208,3.3055,0;2.3204,3.2795,0;5.0409,.4664,0;1.8336,3.7923,0;

Duplicates ChEBI186843_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186843_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186843_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186843_p7.sdf

Formula	C₁₂H₂₂NO
MW	196.31
InChIKey	YANGLOGEEOBUMT-IXXAJFEXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	0.9497
PSA	47.87
MR	58.1009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.76978
PM7_Total_Energy_ev	-2247.33981
PM7_Electronic_Energy_ev	-16525.67063
PM7_Dipole_Debye	12.25113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.251
PM7_LUMO_Energy_ev	-3.379
PM7_COSMO_Area_square_ang	222.63
PM7_COSMO_Volue_cubic_ang	262.55
PM7_Electron_Affinity_ev	3.379
PM7_Ionization_Energy_ev	13.251
PM7_Energy_Gap_ev	9.872
PM7_Global_Hardness_ev	4.936
PM7_Global_Softness_ev	0.2025931928687196
PM7_Chemical_Potential_ev	-8.315
PM7_Electronigativity_ev	8.315
PM7_Back_Donation_Energy_ev	-1.234
PM7_Electrophilicity_ev	7.0035681726094
OPENEYE_Name	[(1~{R},3~{S},5~{S},7~{R})-3-(hydroxymethyl)-5-methyl-1-adamantyl]ammonium
SMILES	C1C2CC3(CC1(CC(C2)(C3)[NH3+])C)CO
Canonical_SMILES	OC[C@@]12C[C@H]3C[C@](C1)(C)C[C@@](C2)(C3)[NH3+]
InChI	1/C12H21NO/c1-10-2-9-3-11(5-10,8-14)7-12(13,4-9)6-10/h9,14H,2-8,13H2,1H3/p+1/fC12H22NO/h13H/q+1
InChI_3D	1S/C12H21NO/c1-10-2-9-3-11(5-10,8-14)7-12(13,4-9)6-10/h9,14H,2-8,13H2,1H3/p+1/t9-,10+,11+,12-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,5,6,12,7,8,9,10,13,14/F:m/rA:36cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s8;s9;s10;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s13;s13;s14;s13;/rC:;2.0572,-.0972,0;1.0593,1.4236,0;1.787,.5617,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-.782,1.5424,0;3.718,.474,0;1.8206,3.2925,0;4.6611,.1413,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;-.9646,1.077,0;-.5993,2.0079,0;-1.2474,1.7251,0;3.8844,.9455,0;3.5517,.0025,0;1.3208,3.3055,0;2.3204,3.2795,0;5.0409,.4664,0;1.8336,3.7923,0;
Duplicates	ChEBI186843_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186843_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186843_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186843_p7.sdf