CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6617_p0 (2945)

Formula C₁₉H₂₃N₃O₂

MW 325.41

InChIKey DNFSFEQXKIEZMZ-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.6406

PSA 70.23

MR 97.3166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.35568

PM7_Total_Energy_ev -3793.90222

PM7_Electronic_Energy_ev -28343.02372

PM7_Dipole_Debye 5.72655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 374.54

PM7_COSMO_Volue_cubic_ang 407.45

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.580440173053152

OPENEYE_Name ~{N}-(2,6-dimethylphenyl)-4-[[2-(ethylamino)acetyl]amino]benzamide

SMILES c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)NC(=O)CNCC)C

Canonical_SMILES CCNCC(=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)/f/h21-22H

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)

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:47nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;.0015,6.5079,0;-1.7335,6.5079,0;-.8675,.4975,0;.8675,.4975,0;.0015,7.5131,0;-1.7335,7.5131,0;-.866,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,8.0208,0;0,2.0104,0;-.866,4.2604,0;0,9.5208,0;-1.735,2.0001,0;2.3856,2.3732,0;1.732,12.5208,0;0,10.5208,0;.866,12.0208,0;0,3.7604,0;-.866,9.0208,0;0,11.5208,0;-1.7321,3.7604,0;.866,9.0208,0;0,-.5,0;.4341,6.2573,0;-2.1662,6.2573,0;-1.3001,.2469,0;1.3001,.2469,0;.4352,7.7618,0;-2.1673,7.7618,0;-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;1.982,12.0878,0;1.482,12.9538,0;2.1651,12.7708,0;.5,10.5208,0;-.5,10.5208,0;.616,12.4538,0;1.116,11.5878,0;.433,4.0104,0;-1.299,9.2708,0;-.433,11.7708,0;

Duplicates ChEBI6617_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6617_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6617_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6617_p0.sdf

Formula	C₁₉H₂₃N₃O₂
MW	325.41
InChIKey	DNFSFEQXKIEZMZ-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.6406
PSA	70.23
MR	97.3166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.35568
PM7_Total_Energy_ev	-3793.90222
PM7_Electronic_Energy_ev	-28343.02372
PM7_Dipole_Debye	5.72655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	374.54
PM7_COSMO_Volue_cubic_ang	407.45
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.580440173053152
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-4-[[2-(ethylamino)acetyl]amino]benzamide
SMILES	c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)NC(=O)CNCC)C
Canonical_SMILES	CCNCC(=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)/f/h21-22H
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)
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:47nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;.0015,6.5079,0;-1.7335,6.5079,0;-.8675,.4975,0;.8675,.4975,0;.0015,7.5131,0;-1.7335,7.5131,0;-.866,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,8.0208,0;0,2.0104,0;-.866,4.2604,0;0,9.5208,0;-1.735,2.0001,0;2.3856,2.3732,0;1.732,12.5208,0;0,10.5208,0;.866,12.0208,0;0,3.7604,0;-.866,9.0208,0;0,11.5208,0;-1.7321,3.7604,0;.866,9.0208,0;0,-.5,0;.4341,6.2573,0;-2.1662,6.2573,0;-1.3001,.2469,0;1.3001,.2469,0;.4352,7.7618,0;-2.1673,7.7618,0;-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;1.982,12.0878,0;1.482,12.9538,0;2.1651,12.7708,0;.5,10.5208,0;-.5,10.5208,0;.616,12.4538,0;1.116,11.5878,0;.433,4.0104,0;-1.299,9.2708,0;-.433,11.7708,0;
Duplicates	ChEBI6617_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6617_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6617_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6617_p0.sdf