CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186075_p0 (100637)

Formula C₂₁H₂₃NO₂

MW 321.42

InChIKey DSPCPJFHUUUMEV-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 3.942

PSA 40.54

MR 99.0798

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.54719

PM7_Total_Energy_ev -3664.80028

PM7_Electronic_Energy_ev -26973.97436

PM7_Dipole_Debye 0.77921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 378.79

PM7_COSMO_Volue_cubic_ang 423.61

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.6165

PM7_Electronigativity_ev 4.6165

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.707670213441748

OPENEYE_Name (~{E})-2,2-dimethyl-7-[methyl(1-naphthylmethyl)amino]hept-5-en-3-ynoic acid

SMILES C(#CC(C(=O)O)(C)C)C=CCN(C)Cc1cccc2c1cccc2

Canonical_SMILES CN(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/h23H

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)/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:16,17,18,13,3,4,1,14,5,6,8,9,7,2,20,19,10,12,11,15,21,22,24,23/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:6.0573,4.5216,0;6.922,5.024,0;;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;5.1926,4.0193,0;4.3252,4.517,0;8.6513,6.0286,0;8.289,4.6616,0;7.2843,6.391,0;1.7285,4.0101,0;2.5985,2.5124,0;3.4605,4.0147,0;7.7866,5.5263,0;2.5959,3.5124,0;8.6487,7.0286,0;9.5187,5.5309,0;-.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;5.1939,3.5193,0;4.3239,5.017,0;7.8566,4.4104,0;8.7213,4.9127,0;8.5401,4.2292,0;7.7167,6.6421,0;6.852,6.1398,0;7.0332,6.8233,0;1.9773,4.4438,0;1.4797,3.5764,0;1.2948,4.2589,0;2.0985,2.5111,0;3.0985,2.5137,0;3.2094,4.447,0;3.7117,3.5824,0;9.951,5.7821,0;

Duplicates ChEBI186075_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186075_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186075_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186075_p0.sdf

Formula	C₂₁H₂₃NO₂
MW	321.42
InChIKey	DSPCPJFHUUUMEV-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	3.942
PSA	40.54
MR	99.0798
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.54719
PM7_Total_Energy_ev	-3664.80028
PM7_Electronic_Energy_ev	-26973.97436
PM7_Dipole_Debye	0.77921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	378.79
PM7_COSMO_Volue_cubic_ang	423.61
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.6165
PM7_Electronigativity_ev	4.6165
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.707670213441748
OPENEYE_Name	(~{E})-2,2-dimethyl-7-[methyl(1-naphthylmethyl)amino]hept-5-en-3-ynoic acid
SMILES	C(#CC(C(=O)O)(C)C)C=CCN(C)Cc1cccc2c1cccc2
Canonical_SMILES	CN(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/h23H
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)/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:16,17,18,13,3,4,1,14,5,6,8,9,7,2,20,19,10,12,11,15,21,22,24,23/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:6.0573,4.5216,0;6.922,5.024,0;;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;5.1926,4.0193,0;4.3252,4.517,0;8.6513,6.0286,0;8.289,4.6616,0;7.2843,6.391,0;1.7285,4.0101,0;2.5985,2.5124,0;3.4605,4.0147,0;7.7866,5.5263,0;2.5959,3.5124,0;8.6487,7.0286,0;9.5187,5.5309,0;-.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;5.1939,3.5193,0;4.3239,5.017,0;7.8566,4.4104,0;8.7213,4.9127,0;8.5401,4.2292,0;7.7167,6.6421,0;6.852,6.1398,0;7.0332,6.8233,0;1.9773,4.4438,0;1.4797,3.5764,0;1.2948,4.2589,0;2.0985,2.5111,0;3.0985,2.5137,0;3.2094,4.447,0;3.7117,3.5824,0;9.951,5.7821,0;
Duplicates	ChEBI186075_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186075_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186075_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186075_p0.sdf