CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177807_p7 (94058)

Formula C₁₂H₂₂NO

MW 196.31

InChIKey HSRBAOBUCHCHTQ-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 1

Unbranched_Chain 1

Chiral_Centers 2

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 1.9

logP 1.0922

PSA 47.87

MR 58.1389

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.75358

PM7_Total_Energy_ev -2247.72567

PM7_Electronic_Energy_ev -16667.81628

PM7_Dipole_Debye 9.95022

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.535

PM7_LUMO_Energy_ev -3.446

PM7_COSMO_Area_square_ang 222.61

PM7_COSMO_Volue_cubic_ang 264.01

PM7_Electron_Affinity_ev 3.446

PM7_Ionization_Energy_ev 13.535

PM7_Energy_Gap_ev 10.089

PM7_Global_Hardness_ev 5.0445

PM7_Global_Softness_ev 0.19823570224997522

PM7_Chemical_Potential_ev -8.4905

PM7_Electronigativity_ev 8.4905

PM7_Back_Donation_Energy_ev -1.261125

PM7_Electrophilicity_ev 7.1452661562097335

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

SMILES C1C2(CC3(CC1(CC(C2)(C3)O)C)[NH3+])C

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

InChI 1/C12H21NO/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h14H,3-8,13H2,1-2H3/p+1/fC12H22NO/h13H/q+1

InChI_3D 1S/C12H21NO/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h14H,3-8,13H2,1-2H3/p+1/t9-,10+,11+,12-

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14/E:(1,2)(4,5)(6,7)(9,10)/F:m/E:m/rA:36cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;s7;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s13;/rC:;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.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;.971,-1.4503,0;-.782,1.5424,0;3.718,.474,0;1.8206,3.2925,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.4704,-1.4765,0;.4717,-1.4241,0;.9448,-1.9496,0;-.9646,1.077,0;-.5993,2.0079,0;-1.2474,1.7251,0;3.8844,.9455,0;3.5517,.0025,0;1.3942,3.5536,0;4.1895,.3076,0;

Duplicates ChEBI177807_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177807_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177807_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177807_p7.sdf

Formula	C₁₂H₂₂NO
MW	196.31
InChIKey	HSRBAOBUCHCHTQ-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	1
Unbranched_Chain	1
Chiral_Centers	2
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	1.9
logP	1.0922
PSA	47.87
MR	58.1389
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.75358
PM7_Total_Energy_ev	-2247.72567
PM7_Electronic_Energy_ev	-16667.81628
PM7_Dipole_Debye	9.95022
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.535
PM7_LUMO_Energy_ev	-3.446
PM7_COSMO_Area_square_ang	222.61
PM7_COSMO_Volue_cubic_ang	264.01
PM7_Electron_Affinity_ev	3.446
PM7_Ionization_Energy_ev	13.535
PM7_Energy_Gap_ev	10.089
PM7_Global_Hardness_ev	5.0445
PM7_Global_Softness_ev	0.19823570224997522
PM7_Chemical_Potential_ev	-8.4905
PM7_Electronigativity_ev	8.4905
PM7_Back_Donation_Energy_ev	-1.261125
PM7_Electrophilicity_ev	7.1452661562097335
OPENEYE_Name	[(5~{R},7~{S})-3-hydroxy-5,7-dimethyl-1-adamantyl]ammonium
SMILES	C1C2(CC3(CC1(CC(C2)(C3)O)C)[NH3+])C
Canonical_SMILES	C[C@]12C[C@]3(C)C[C@@](C1)(O)C[C@](C2)(C3)[NH3+]
InChI	1/C12H21NO/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h14H,3-8,13H2,1-2H3/p+1/fC12H22NO/h13H/q+1
InChI_3D	1S/C12H21NO/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h14H,3-8,13H2,1-2H3/p+1/t9-,10+,11+,12-
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14/E:(1,2)(4,5)(6,7)(9,10)/F:m/E:m/rA:36cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;s7;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s13;/rC:;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.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;.971,-1.4503,0;-.782,1.5424,0;3.718,.474,0;1.8206,3.2925,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.4704,-1.4765,0;.4717,-1.4241,0;.9448,-1.9496,0;-.9646,1.077,0;-.5993,2.0079,0;-1.2474,1.7251,0;3.8844,.9455,0;3.5517,.0025,0;1.3942,3.5536,0;4.1895,.3076,0;
Duplicates	ChEBI177807_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177807_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177807_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177807_p7.sdf