CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6617_p7 (2946)

Formula C₁₉H₂₄N₃O₂

MW 326.42

InChIKey DNFSFEQXKIEZMZ-KKNJYBQINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.2235

PSA 74.81

MR 98.5743

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.93946

PM7_Total_Energy_ev -3800.79164

PM7_Electronic_Energy_ev -28447.70484

PM7_Dipole_Debye 32.08095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -4.247

PM7_COSMO_Area_square_ang 377.42

PM7_COSMO_Volue_cubic_ang 410.65

PM7_Electron_Affinity_ev 4.247

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 6.013

PM7_Global_Hardness_ev 3.0065

PM7_Global_Softness_ev 0.3326126725428239

PM7_Chemical_Potential_ev -7.2535

PM7_Electronigativity_ev 7.2535

PM7_Back_Donation_Energy_ev -0.751625

PM7_Electrophilicity_ev 8.749918884084483

OPENEYE_Name [2-[4-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-oxo-ethyl]-ethyl-ammonium

SMILES c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)NC(=O)C[NH2+]CC)C

Canonical_SMILES CC[NH2+]CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C

InChI 1/C19H23N3O2/c1-4-20-12-17(23)21-16-10-8-15(9-11-16)19(24)22-18-13(2)6-5-7-14(18)3/h5-11,20H,4,12H2,1-3H3,(H,21,23)(H,22,24)/p+1/fC19H24N3O2/h20-22H/q+1

InChI_3D 1S/C19H23N3O2/c1-4-20-12-17(23)21-16-10-8-15(9-11-16)19(24)22-18-13(2)6-5-7-14(18)3/h5-11,20H,4,12H2,1-3H3,(H,21,23)(H,22,24)/p+1

AuxInfo 1/1/N:17,15,16,19,1,4,5,2,3,6,7,18,9,10,8,11,14,12,13,22,21,20,24,23/E:(2,3)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;s6d7;d9s10;s8;;s9;s10;;s14;s17;s12s13;s11s14;s18s19;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;/rC:;-1.7335,5.7579,0;.0015,5.7579,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,6.7631,0;.0015,6.7631,0;-.866,5.2604,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2708,0;0,2.0104,0;-.866,4.2604,0;-1.7321,8.7708,0;-1.735,2.0001,0;2.3856,2.3732,0;-4.7321,9.7708,0;-1.7321,9.7708,0;-3.7321,9.7708,0;0,3.7604,0;-.866,8.2708,0;-2.7321,9.7708,0;-1.7321,3.7604,0;-2.5981,8.2708,0;0,-.5,0;-2.1662,5.5073,0;.4341,5.5073,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,7.0118,0;.4352,7.0118,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.7321,9.2708,0;-4.7321,10.2708,0;-5.2321,9.7708,0;-1.7321,10.2708,0;-1.2321,9.7708,0;-3.7321,10.2708,0;-3.7321,9.2708,0;.433,4.0104,0;-.433,8.5208,0;-2.7321,9.2708,0;-2.7321,10.2708,0;

Duplicates ChEBI6617_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6617_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6617_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6617_p7.sdf

Formula	C₁₉H₂₄N₃O₂
MW	326.42
InChIKey	DNFSFEQXKIEZMZ-KKNJYBQINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.2235
PSA	74.81
MR	98.5743
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.93946
PM7_Total_Energy_ev	-3800.79164
PM7_Electronic_Energy_ev	-28447.70484
PM7_Dipole_Debye	32.08095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-4.247
PM7_COSMO_Area_square_ang	377.42
PM7_COSMO_Volue_cubic_ang	410.65
PM7_Electron_Affinity_ev	4.247
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	6.013
PM7_Global_Hardness_ev	3.0065
PM7_Global_Softness_ev	0.3326126725428239
PM7_Chemical_Potential_ev	-7.2535
PM7_Electronigativity_ev	7.2535
PM7_Back_Donation_Energy_ev	-0.751625
PM7_Electrophilicity_ev	8.749918884084483
OPENEYE_Name	[2-[4-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-oxo-ethyl]-ethyl-ammonium
SMILES	c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)NC(=O)C[NH2+]CC)C
Canonical_SMILES	CC[NH2+]CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C
InChI	1/C19H23N3O2/c1-4-20-12-17(23)21-16-10-8-15(9-11-16)19(24)22-18-13(2)6-5-7-14(18)3/h5-11,20H,4,12H2,1-3H3,(H,21,23)(H,22,24)/p+1/fC19H24N3O2/h20-22H/q+1
InChI_3D	1S/C19H23N3O2/c1-4-20-12-17(23)21-16-10-8-15(9-11-16)19(24)22-18-13(2)6-5-7-14(18)3/h5-11,20H,4,12H2,1-3H3,(H,21,23)(H,22,24)/p+1
AuxInfo	1/1/N:17,15,16,19,1,4,5,2,3,6,7,18,9,10,8,11,14,12,13,22,21,20,24,23/E:(2,3)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;s6d7;d9s10;s8;;s9;s10;;s14;s17;s12s13;s11s14;s18s19;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;/rC:;-1.7335,5.7579,0;.0015,5.7579,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,6.7631,0;.0015,6.7631,0;-.866,5.2604,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2708,0;0,2.0104,0;-.866,4.2604,0;-1.7321,8.7708,0;-1.735,2.0001,0;2.3856,2.3732,0;-4.7321,9.7708,0;-1.7321,9.7708,0;-3.7321,9.7708,0;0,3.7604,0;-.866,8.2708,0;-2.7321,9.7708,0;-1.7321,3.7604,0;-2.5981,8.2708,0;0,-.5,0;-2.1662,5.5073,0;.4341,5.5073,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,7.0118,0;.4352,7.0118,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.7321,9.2708,0;-4.7321,10.2708,0;-5.2321,9.7708,0;-1.7321,10.2708,0;-1.2321,9.7708,0;-3.7321,10.2708,0;-3.7321,9.2708,0;.433,4.0104,0;-.433,8.5208,0;-2.7321,9.2708,0;-2.7321,10.2708,0;
Duplicates	ChEBI6617_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6617_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6617_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6617_p7.sdf