CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186075_p7 (100638)

Formula C₂₁H₂₃NO₂

MW 321.42

InChIKey DSPCPJFHUUUMEV-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 2.5249

PSA 41.74

MR 100.338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.25557

PM7_Total_Energy_ev -3662.70338

PM7_Electronic_Energy_ev -30236.41686

PM7_Dipole_Debye 9.30738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 334.37

PM7_COSMO_Volue_cubic_ang 419.75

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 3.1648484230560086

OPENEYE_Name 2,2-dimethyl-7-[(~{R})-methyl(1-naphthylmethyl)ammonio]hept-5-en-3-ynoate

SMILES C(#CC(C(=O)[O-])(C)C)C=CC[NH+](C)Cc1cccc2c1cccc2

Canonical_SMILES C[N@@H+](Cc1cccc2c1cccc2)C/C=C/C#CC(C(=O)O)(C)C

InChI 1/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/f/h22H

InChI_3D 1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/p+1/b8-4+

AuxInfo 1/1/N:16,17,18,13,3,4,1,14,5,6,8,9,7,2,20,19,10,12,11,15,21,22,23,24/E:(1,2)(23,24)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s4;d5;s5;d6s8;d7s10;d9s11;s1;w13;;;;;s12;s14;s2s15s16s17;s18s19s20;d15;s15;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:4.3226,5.517,0;5.1899,5.0193,0;;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;3.4552,6.0147,0;2.5905,5.5124,0;6.9246,4.024,0;6.555,5.389,0;5.5596,3.6543,0;1.5959,3.5097,0;2.5985,2.5124,0;2.5932,4.5124,0;6.0573,4.5216,0;2.5959,3.5124,0;6.9273,3.024,0;7.7893,4.5263,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.4539,6.5147,0;2.1568,5.7612,0;6.1213,5.6378,0;6.9886,5.1402,0;6.8038,5.8227,0;5.1259,3.9031,0;5.9933,3.4054,0;5.3107,3.2206,0;1.5945,4.0097,0;1.5972,3.0097,0;1.0959,3.5084,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0932,4.5111,0;3.0932,4.5137,0;3.0959,3.5137,0;

Duplicates ChEBI186075_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186075_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186075_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186075_p7.sdf

Formula	C₂₁H₂₃NO₂
MW	321.42
InChIKey	DSPCPJFHUUUMEV-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	2.5249
PSA	41.74
MR	100.338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.25557
PM7_Total_Energy_ev	-3662.70338
PM7_Electronic_Energy_ev	-30236.41686
PM7_Dipole_Debye	9.30738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	334.37
PM7_COSMO_Volue_cubic_ang	419.75
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	3.1648484230560086
OPENEYE_Name	2,2-dimethyl-7-[(~{R})-methyl(1-naphthylmethyl)ammonio]hept-5-en-3-ynoate
SMILES	C(#CC(C(=O)[O-])(C)C)C=CC[NH+](C)Cc1cccc2c1cccc2
Canonical_SMILES	C[N@@H+](Cc1cccc2c1cccc2)C/C=C/C#CC(C(=O)O)(C)C
InChI	1/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/f/h22H
InChI_3D	1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/p+1/b8-4+
AuxInfo	1/1/N:16,17,18,13,3,4,1,14,5,6,8,9,7,2,20,19,10,12,11,15,21,22,23,24/E:(1,2)(23,24)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s4;d5;s5;d6s8;d7s10;d9s11;s1;w13;;;;;s12;s14;s2s15s16s17;s18s19s20;d15;s15;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:4.3226,5.517,0;5.1899,5.0193,0;;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;3.4552,6.0147,0;2.5905,5.5124,0;6.9246,4.024,0;6.555,5.389,0;5.5596,3.6543,0;1.5959,3.5097,0;2.5985,2.5124,0;2.5932,4.5124,0;6.0573,4.5216,0;2.5959,3.5124,0;6.9273,3.024,0;7.7893,4.5263,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.4539,6.5147,0;2.1568,5.7612,0;6.1213,5.6378,0;6.9886,5.1402,0;6.8038,5.8227,0;5.1259,3.9031,0;5.9933,3.4054,0;5.3107,3.2206,0;1.5945,4.0097,0;1.5972,3.0097,0;1.0959,3.5084,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0932,4.5111,0;3.0932,4.5137,0;3.0959,3.5137,0;
Duplicates	ChEBI186075_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186075_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186075_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186075_p7.sdf