CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199500 (2542472)

Formula C₂₁H₂₁N₅O₂

MW 375.43

InChIKey BKDKWOGDYWOECT-QWOVJGMINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.8206

PSA 95.84

MR 107.772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.96369

PM7_Total_Energy_ev -4382.51326

PM7_Electronic_Energy_ev -33735.81577

PM7_Dipole_Debye 2.55709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 407.79

PM7_COSMO_Volue_cubic_ang 448.39

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 2.26638931965983

OPENEYE_Name ~{N}-[2-[4-[5-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]acetamide

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(no3)c4ccc(cc4)NCCNC(=O)C

Canonical_SMILES CC(=O)NCCNc1ccc(cc1)c1noc(n1)Cc1c[nH]c2c1cccc2

InChI 1/C21H21N5O2/c1-14(27)22-10-11-23-17-8-6-15(7-9-17)21-25-20(28-26-21)12-16-13-24-19-5-3-2-4-18(16)19/h2-9,13,23-24H,10-12H2,1H3,(H,22,27)/f/h22H

InChI_3D 1S/C21H21N5O2/c1-14(27)22-10-11-23-17-8-6-15(7-9-17)21-25-20(28-26-21)12-16-13-24-19-5-3-2-4-18(16)19/h2-9,13,23-24H,10-12H2,1H3,(H,22,27)

AuxInfo 1/1/N:18,1,2,3,6,4,5,7,8,21,20,19,9,17,11,12,14,10,13,16,15,26,25,24,22,23,27,28/E:(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s11;;;s17;s12s16;;s20;s15d16;d15;s9s13;s14s20;s17s21;d17;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;4.9681,-5.1032,0;5.9857,-3.698,0;.868,1.5138,0;5.7822,-5.6928,0;6.7998,-4.2875,0;3.2858,.5023,0;1.736,-.0012,0;5.074,-4.1088,0;2.6938,-.3125,0;1.736,1.0058,0;6.7023,-5.2879,0;4.264,-3.5223,0;3.3117,-2.2146,0;6.2904,-9.2667,0;6.1874,-10.2614,0;3.0028,-1.2636,0;7.4092,-6.8691,0;7.3063,-7.8638,0;4.2637,-2.5208,0;3.3123,-3.8344,0;2.6938,1.3169,0;7.5122,-5.8745,0;7.2033,-8.8585,0;5.4804,-8.6802,0;2.7212,-3.0222,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5113,-5.3066,0;6.0365,-3.2006,0;.868,2.0138,0;5.7293,-6.19,0;7.2557,-4.0821,0;3.7858,.5023,0;5.6901,-10.2099,0;6.6848,-10.3129,0;6.1359,-10.7587,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.9066,-6.9206,0;6.9119,-6.8177,0;6.8089,-7.8123,0;7.8036,-7.9153,0;2.8483,1.7924,0;7.9686,-5.6704,0;7.6083,-9.1518,0;

Duplicates CHEMBL5199500

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199500.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199500.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199500.sdf

Formula	C₂₁H₂₁N₅O₂
MW	375.43
InChIKey	BKDKWOGDYWOECT-QWOVJGMINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.8206
PSA	95.84
MR	107.772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.96369
PM7_Total_Energy_ev	-4382.51326
PM7_Electronic_Energy_ev	-33735.81577
PM7_Dipole_Debye	2.55709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	407.79
PM7_COSMO_Volue_cubic_ang	448.39
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	2.26638931965983
OPENEYE_Name	~{N}-[2-[4-[5-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]acetamide
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(no3)c4ccc(cc4)NCCNC(=O)C
Canonical_SMILES	CC(=O)NCCNc1ccc(cc1)c1noc(n1)Cc1c[nH]c2c1cccc2
InChI	1/C21H21N5O2/c1-14(27)22-10-11-23-17-8-6-15(7-9-17)21-25-20(28-26-21)12-16-13-24-19-5-3-2-4-18(16)19/h2-9,13,23-24H,10-12H2,1H3,(H,22,27)/f/h22H
InChI_3D	1S/C21H21N5O2/c1-14(27)22-10-11-23-17-8-6-15(7-9-17)21-25-20(28-26-21)12-16-13-24-19-5-3-2-4-18(16)19/h2-9,13,23-24H,10-12H2,1H3,(H,22,27)
AuxInfo	1/1/N:18,1,2,3,6,4,5,7,8,21,20,19,9,17,11,12,14,10,13,16,15,26,25,24,22,23,27,28/E:(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s11;;;s17;s12s16;;s20;s15d16;d15;s9s13;s14s20;s17s21;d17;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;4.9681,-5.1032,0;5.9857,-3.698,0;.868,1.5138,0;5.7822,-5.6928,0;6.7998,-4.2875,0;3.2858,.5023,0;1.736,-.0012,0;5.074,-4.1088,0;2.6938,-.3125,0;1.736,1.0058,0;6.7023,-5.2879,0;4.264,-3.5223,0;3.3117,-2.2146,0;6.2904,-9.2667,0;6.1874,-10.2614,0;3.0028,-1.2636,0;7.4092,-6.8691,0;7.3063,-7.8638,0;4.2637,-2.5208,0;3.3123,-3.8344,0;2.6938,1.3169,0;7.5122,-5.8745,0;7.2033,-8.8585,0;5.4804,-8.6802,0;2.7212,-3.0222,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5113,-5.3066,0;6.0365,-3.2006,0;.868,2.0138,0;5.7293,-6.19,0;7.2557,-4.0821,0;3.7858,.5023,0;5.6901,-10.2099,0;6.6848,-10.3129,0;6.1359,-10.7587,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.9066,-6.9206,0;6.9119,-6.8177,0;6.8089,-7.8123,0;7.8036,-7.9153,0;2.8483,1.7924,0;7.9686,-5.6704,0;7.6083,-9.1518,0;
Duplicates	CHEMBL5199500
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199500.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199500.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199500.sdf