CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI968 (232)

Formula C₂₂H₁₉ClN₄O₂

MW 406.87

InChIKey SPTYBDFZJXCPIT-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 4.7812

PSA 69.04

MR 114.133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.83978

PM7_Total_Energy_ev -4558.59685

PM7_Electronic_Energy_ev -34366.38574

PM7_Dipole_Debye 4.29814

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 424.62

PM7_COSMO_Volue_cubic_ang 462.57

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 7.382

PM7_Global_Hardness_ev 3.691

PM7_Global_Softness_ev 0.270929287455974

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -0.92275

PM7_Electrophilicity_ev 3.528964508263343

OPENEYE_Name 2-(4-chloro-3,5-dimethyl-phenoxy)-~{N}-(2-phenylbenzotriazol-5-yl)acetamide

SMILES c1ccc(cc1)n2nc3ccc(cc3n2)NC(=O)COc4cc(c(c(c4)C)Cl)C

Canonical_SMILES O=C(Nc1ccc2c(c1)nn(n2)c1ccccc1)COc1cc(C)c(c(c1)C)Cl

InChI 1/C22H19ClN4O2/c1-14-10-18(11-15(2)22(14)23)29-13-21(28)24-16-8-9-19-20(12-16)26-27(25-19)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,24,28)/f/h24H

InChI_3D 1S/C22H19ClN4O2/c1-14-10-18(11-15(2)22(14)23)29-13-21(28)24-16-8-9-19-20(12-16)26-27(25-19)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,24,28)

AuxInfo 1/1/N:20,21,1,2,3,5,6,7,4,8,9,10,22,11,12,16,15,17,13,14,19,18,29,26,23,24,25,27,28/E:(1,2)(4,5)(6,7)(10,11)(14,15)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;d8;s9;s4;s10s13;d5s6;s7d10;s8d9;s11d12;;s11;s12;s19;d13;d14;s15s23s24;s16s19;d19;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s26;/rC:6.2962,-.5034,0;5.7987,-1.371,0;5.7986,.364,0;.868,.5079,0;4.7936,-1.371,0;4.7934,.364,0;;-4.3252,-3.5144,0;-3.4598,-2.0106,0;.868,-1.5037,0;-5.1964,-3.013,0;-4.331,-1.5092,0;1.736,0,0;1.736,-1.0071,0;4.2858,-.5035,0;0,-1.0058,0;-3.4613,-3.0107,0;-5.2038,-2.0079,0;-.8639,-2.507,0;-6.0603,-3.5168,0;-4.3295,-.5092,0;-1.7292,-3.0082,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;.0028,-3.0058,0;-2.5946,-3.5094,0;-6.0705,-1.5091,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;.868,1.0079,0;4.5449,-1.8048,0;4.5447,.7977,0;-.4337,.2487,0;-4.3238,-4.0144,0;-3.0268,-1.7606,0;.8677,-2.0037,0;-6.3121,-3.0849,0;-5.8084,-3.9487,0;-6.4922,-3.7687,0;-4.8295,-.5085,0;-3.8295,-.51,0;-4.3287,-.0092,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-1.2987,-1.2576,0;

Duplicates ChEBI968

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI968.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI968.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI968.sdf

Formula	C₂₂H₁₉ClN₄O₂
MW	406.87
InChIKey	SPTYBDFZJXCPIT-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	4.7812
PSA	69.04
MR	114.133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.83978
PM7_Total_Energy_ev	-4558.59685
PM7_Electronic_Energy_ev	-34366.38574
PM7_Dipole_Debye	4.29814
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	424.62
PM7_COSMO_Volue_cubic_ang	462.57
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	7.382
PM7_Global_Hardness_ev	3.691
PM7_Global_Softness_ev	0.270929287455974
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-0.92275
PM7_Electrophilicity_ev	3.528964508263343
OPENEYE_Name	2-(4-chloro-3,5-dimethyl-phenoxy)-~{N}-(2-phenylbenzotriazol-5-yl)acetamide
SMILES	c1ccc(cc1)n2nc3ccc(cc3n2)NC(=O)COc4cc(c(c(c4)C)Cl)C
Canonical_SMILES	O=C(Nc1ccc2c(c1)nn(n2)c1ccccc1)COc1cc(C)c(c(c1)C)Cl
InChI	1/C22H19ClN4O2/c1-14-10-18(11-15(2)22(14)23)29-13-21(28)24-16-8-9-19-20(12-16)26-27(25-19)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,24,28)/f/h24H
InChI_3D	1S/C22H19ClN4O2/c1-14-10-18(11-15(2)22(14)23)29-13-21(28)24-16-8-9-19-20(12-16)26-27(25-19)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,24,28)
AuxInfo	1/1/N:20,21,1,2,3,5,6,7,4,8,9,10,22,11,12,16,15,17,13,14,19,18,29,26,23,24,25,27,28/E:(1,2)(4,5)(6,7)(10,11)(14,15)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;d8;s9;s4;s10s13;d5s6;s7d10;s8d9;s11d12;;s11;s12;s19;d13;d14;s15s23s24;s16s19;d19;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s26;/rC:6.2962,-.5034,0;5.7987,-1.371,0;5.7986,.364,0;.868,.5079,0;4.7936,-1.371,0;4.7934,.364,0;;-4.3252,-3.5144,0;-3.4598,-2.0106,0;.868,-1.5037,0;-5.1964,-3.013,0;-4.331,-1.5092,0;1.736,0,0;1.736,-1.0071,0;4.2858,-.5035,0;0,-1.0058,0;-3.4613,-3.0107,0;-5.2038,-2.0079,0;-.8639,-2.507,0;-6.0603,-3.5168,0;-4.3295,-.5092,0;-1.7292,-3.0082,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;.0028,-3.0058,0;-2.5946,-3.5094,0;-6.0705,-1.5091,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;.868,1.0079,0;4.5449,-1.8048,0;4.5447,.7977,0;-.4337,.2487,0;-4.3238,-4.0144,0;-3.0268,-1.7606,0;.8677,-2.0037,0;-6.3121,-3.0849,0;-5.8084,-3.9487,0;-6.4922,-3.7687,0;-4.8295,-.5085,0;-3.8295,-.51,0;-4.3287,-.0092,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-1.2987,-1.2576,0;
Duplicates	ChEBI968
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI968.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI968.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI968.sdf