CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7085_p7 (3237)

Formula C₂₁H₂₈N₃O₂

MW 354.47

InChIKey KWYCPUNAAYFHAK-GXBXODMCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 2.5649

PSA 62.64

MR 108.283

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.27471

PM7_Total_Energy_ev -4100.72393

PM7_Electronic_Energy_ev -32788.49096

PM7_Dipole_Debye 29.70223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev -4.08

PM7_COSMO_Area_square_ang 406.63

PM7_COSMO_Volue_cubic_ang 457.05

PM7_Electron_Affinity_ev 4.08

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 6.156

PM7_Global_Hardness_ev 3.078

PM7_Global_Softness_ev 0.3248862897985705

PM7_Chemical_Potential_ev -7.158

PM7_Electronigativity_ev 7.158

PM7_Back_Donation_Energy_ev -0.7695

PM7_Electrophilicity_ev 8.323093567251462

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

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

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

InChI 1/C21H27N3O2/c1-5-24(6-2)14-19(25)22-18-12-10-17(11-13-18)21(26)23-20-15(3)8-7-9-16(20)4/h7-13H,5-6,14H2,1-4H3,(H,22,25)(H,23,26)/p+1/fC21H28N3O2/h22-24H/q+1

InChI_3D 1S/C21H27N3O2/c1-5-24(6-2)14-19(25)22-18-12-10-17(11-13-18)21(26)23-20-15(3)8-7-9-16(20)4/h7-13H,5-6,14H2,1-4H3,(H,22,25)(H,23,26)/p+1

AuxInfo 1/1/N:17,18,15,16,20,21,1,4,5,2,3,6,7,19,9,10,8,11,14,12,13,23,22,24,26,25/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;s6d7;d9s10;s8;;s9;s10;;;s14;s17;s18;s12s13;s11s14;s19s20s21;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/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;3.7321,10.7708,0;1.7321,12.7708,0;1.7321,9.7708,0;2.7321,10.7708,0;1.7321,11.7708,0;0,3.7604,0;.866,8.2708,0;1.7321,10.7708,0;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;3.7321,10.2708,0;3.7321,11.2708,0;4.2321,10.7708,0;1.2321,12.7708,0;2.2321,12.7708,0;1.7321,13.2708,0;2.2321,9.7708,0;1.2321,9.7708,0;2.7321,11.2708,0;2.7321,10.2708,0;2.2321,11.7708,0;1.2321,11.7708,0;-.433,4.0104,0;.433,8.5208,0;1.2321,10.7708,0;

Duplicates ChEBI7085_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7085_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7085_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7085_p7.sdf

Formula	C₂₁H₂₈N₃O₂
MW	354.47
InChIKey	KWYCPUNAAYFHAK-GXBXODMCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	2.5649
PSA	62.64
MR	108.283
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.27471
PM7_Total_Energy_ev	-4100.72393
PM7_Electronic_Energy_ev	-32788.49096
PM7_Dipole_Debye	29.70223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	-4.08
PM7_COSMO_Area_square_ang	406.63
PM7_COSMO_Volue_cubic_ang	457.05
PM7_Electron_Affinity_ev	4.08
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	6.156
PM7_Global_Hardness_ev	3.078
PM7_Global_Softness_ev	0.3248862897985705
PM7_Chemical_Potential_ev	-7.158
PM7_Electronigativity_ev	7.158
PM7_Back_Donation_Energy_ev	-0.7695
PM7_Electrophilicity_ev	8.323093567251462
OPENEYE_Name	[2-[4-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-oxo-ethyl]-diethyl-ammonium
SMILES	c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)NC(=O)C[NH+](CC)CC)C
Canonical_SMILES	CC[NH+](CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C)CC
InChI	1/C21H27N3O2/c1-5-24(6-2)14-19(25)22-18-12-10-17(11-13-18)21(26)23-20-15(3)8-7-9-16(20)4/h7-13H,5-6,14H2,1-4H3,(H,22,25)(H,23,26)/p+1/fC21H28N3O2/h22-24H/q+1
InChI_3D	1S/C21H27N3O2/c1-5-24(6-2)14-19(25)22-18-12-10-17(11-13-18)21(26)23-20-15(3)8-7-9-16(20)4/h7-13H,5-6,14H2,1-4H3,(H,22,25)(H,23,26)/p+1
AuxInfo	1/1/N:17,18,15,16,20,21,1,4,5,2,3,6,7,19,9,10,8,11,14,12,13,23,22,24,26,25/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;s6d7;d9s10;s8;;s9;s10;;;s14;s17;s18;s12s13;s11s14;s19s20s21;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/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;3.7321,10.7708,0;1.7321,12.7708,0;1.7321,9.7708,0;2.7321,10.7708,0;1.7321,11.7708,0;0,3.7604,0;.866,8.2708,0;1.7321,10.7708,0;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;3.7321,10.2708,0;3.7321,11.2708,0;4.2321,10.7708,0;1.2321,12.7708,0;2.2321,12.7708,0;1.7321,13.2708,0;2.2321,9.7708,0;1.2321,9.7708,0;2.7321,11.2708,0;2.7321,10.2708,0;2.2321,11.7708,0;1.2321,11.7708,0;-.433,4.0104,0;.433,8.5208,0;1.2321,10.7708,0;
Duplicates	ChEBI7085_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7085_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7085_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7085_p7.sdf