CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196919 (2539768)

Formula C₁₈H₁₈ClN₃O

MW 327.81

InChIKey JOCQQTBGANYHKI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.5041

PSA 50.95

MR 93.5577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.39957

PM7_Total_Energy_ev -3573.30668

PM7_Electronic_Energy_ev -25328.90237

PM7_Dipole_Debye 6.57963

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 352.65

PM7_COSMO_Volue_cubic_ang 387.78

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.950751137656428

OPENEYE_Name 5-(4-~{tert}-butylphenyl)-~{N}-(4-chlorophenyl)-1,3,4-oxadiazol-2-amine

SMILES c1cc(ccc1c2nnc(o2)Nc3ccc(cc3)Cl)C(C)(C)C

Canonical_SMILES Clc1ccc(cc1)Nc1nnc(o1)c1ccc(cc1)C(C)(C)C

InChI 1/C18H18ClN3O/c1-18(2,3)13-6-4-12(5-7-13)16-21-22-17(23-16)20-15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H18ClN3O/c1-18(2,3)13-6-4-12(5-7-13)16-21-22-17(23-16)20-15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,20,22)

AuxInfo 1/1/N:15,16,17,1,2,3,4,7,8,5,6,9,10,12,11,13,14,18,23,21,19,20,22/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;;;;s10s15s16s17;d13;d14s19;s11s14;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-3.7314,1.5926,0;-2.0345,1.954,0;-3.9408,2.5757,0;-2.2439,2.9371,0;.9515,.3077,0;2.8644,.9263,0;-2.7793,1.2867,0;-3.1981,3.253,0;;-1.6198,0,0;4.1235,.2824,0;3.5082,2.1854,0;4.7673,1.5416,0;3.8159,1.2339,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-.8125,.5908,0;-3.4064,4.231,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-4.1024,1.2573,0;-1.5591,1.799,0;-4.4168,2.7286,0;-1.8714,3.2708,0;3.6478,.1286,0;4.5993,.4363,0;4.2774,-.1933,0;3.9839,2.3393,0;3.0324,2.0316,0;3.3543,2.6612,0;4.9212,1.0659,0;4.6135,2.0174,0;5.2431,1.6955,0;-2.9424,-.0261,0;

Duplicates CHEMBL5196919

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196919.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196919.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196919.sdf

Formula	C₁₈H₁₈ClN₃O
MW	327.81
InChIKey	JOCQQTBGANYHKI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.5041
PSA	50.95
MR	93.5577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.39957
PM7_Total_Energy_ev	-3573.30668
PM7_Electronic_Energy_ev	-25328.90237
PM7_Dipole_Debye	6.57963
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	352.65
PM7_COSMO_Volue_cubic_ang	387.78
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.950751137656428
OPENEYE_Name	5-(4-~{tert}-butylphenyl)-~{N}-(4-chlorophenyl)-1,3,4-oxadiazol-2-amine
SMILES	c1cc(ccc1c2nnc(o2)Nc3ccc(cc3)Cl)C(C)(C)C
Canonical_SMILES	Clc1ccc(cc1)Nc1nnc(o1)c1ccc(cc1)C(C)(C)C
InChI	1/C18H18ClN3O/c1-18(2,3)13-6-4-12(5-7-13)16-21-22-17(23-16)20-15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H18ClN3O/c1-18(2,3)13-6-4-12(5-7-13)16-21-22-17(23-16)20-15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,20,22)
AuxInfo	1/1/N:15,16,17,1,2,3,4,7,8,5,6,9,10,12,11,13,14,18,23,21,19,20,22/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;;;;s10s15s16s17;d13;d14s19;s11s14;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-3.7314,1.5926,0;-2.0345,1.954,0;-3.9408,2.5757,0;-2.2439,2.9371,0;.9515,.3077,0;2.8644,.9263,0;-2.7793,1.2867,0;-3.1981,3.253,0;;-1.6198,0,0;4.1235,.2824,0;3.5082,2.1854,0;4.7673,1.5416,0;3.8159,1.2339,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-.8125,.5908,0;-3.4064,4.231,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-4.1024,1.2573,0;-1.5591,1.799,0;-4.4168,2.7286,0;-1.8714,3.2708,0;3.6478,.1286,0;4.5993,.4363,0;4.2774,-.1933,0;3.9839,2.3393,0;3.0324,2.0316,0;3.3543,2.6612,0;4.9212,1.0659,0;4.6135,2.0174,0;5.2431,1.6955,0;-2.9424,-.0261,0;
Duplicates	CHEMBL5196919
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196919.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196919.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196919.sdf