CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194219 (2536810)

Formula C₁₈H₁₉BrN₂O₂

MW 375.26

InChIKey IPEGQMMSWMVDAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.0697

PSA 55.99

MR 90.468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.99971

PM7_Total_Energy_ev -3650.94041

PM7_Electronic_Energy_ev -28613.43837

PM7_Dipole_Debye 4.24079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 335.88

PM7_COSMO_Volue_cubic_ang 398.99

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.7280027777777778

OPENEYE_Name (1~{R},4~{R})-1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-norbornan-2-one

SMILES c1cc(ccc1Cc2nc(on2)C34C(=O)CC(C3(C)C)CC4)Br

Canonical_SMILES Brc1ccc(cc1)Cc1noc(n1)[C@]12CC[C@@H](C2(C)C)CC1=O

InChI 1/C18H19BrN2O2/c1-17(2)12-7-8-18(17,14(22)10-12)16-20-15(21-23-16)9-11-3-5-13(19)6-4-11/h3-6,12H,7-10H2,1-2H3

InChI_3D 1S/C18H19BrN2O2/c1-17(2)12-7-8-18(17,14(22)10-12)16-20-15(21-23-16)9-11-3-5-13(19)6-4-11/h3-6,12H,7-10H2,1-2H3/t12-,18+/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,4,11,12,18,10,5,13,6,9,8,7,15,14,23,19,20,21,22/E:(1,2)(3,4)(5,6)/rA:42cCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s11;s10s11;s7s9s12;s13s14;s15;s15;s5s8;d7s8;d8;d9;s7s20;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;/rC:2.168,-1.5132,0;.7631,-2.5313,0;2.7579,-2.3272,0;1.353,-3.3453,0;1.1736,-1.6195,0;2.3533,-3.2473,0;-1.308,.9518,0;;-3.1905,2.4863,0;-4.1588,2.8005,0;-4.7011,1.1291,0;-3.7328,.8149,0;-4.9046,2.1343,0;-2.9726,1.4919,0;-3.8224,2.2211,0;-2.3792,3.2108,0;-4.4069,3.8706,0;.5868,-.8097,0;-1.0015,0,0;.3118,.9518,0;-2.4496,3.1579,0;-.5007,1.5426,0;2.9401,-4.057,0;2.3712,-1.0564,0;.2657,-2.5823,0;3.255,-2.274,0;1.1477,-3.8012,0;-3.9236,3.2417,0;-4.552,3.1093,0;-5.2009,1.1148,0;-4.7722,.6341,0;-3.9683,.3738,0;-3.3399,.5057,0;-5.3791,2.2921,0;-2.6619,3.6231,0;-2.0964,2.7984,0;-1.9668,3.4936,0;-3.9356,4.0376,0;-4.8782,3.7036,0;-4.5739,4.3419,0;.1819,-1.1031,0;.9917,-.5163,0;

Duplicates CHEMBL5194219

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194219.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194219.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194219.sdf

Formula	C₁₈H₁₉BrN₂O₂
MW	375.26
InChIKey	IPEGQMMSWMVDAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.0697
PSA	55.99
MR	90.468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.99971
PM7_Total_Energy_ev	-3650.94041
PM7_Electronic_Energy_ev	-28613.43837
PM7_Dipole_Debye	4.24079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	335.88
PM7_COSMO_Volue_cubic_ang	398.99
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.7280027777777778
OPENEYE_Name	(1~{R},4~{R})-1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-norbornan-2-one
SMILES	c1cc(ccc1Cc2nc(on2)C34C(=O)CC(C3(C)C)CC4)Br
Canonical_SMILES	Brc1ccc(cc1)Cc1noc(n1)[C@]12CC[C@@H](C2(C)C)CC1=O
InChI	1/C18H19BrN2O2/c1-17(2)12-7-8-18(17,14(22)10-12)16-20-15(21-23-16)9-11-3-5-13(19)6-4-11/h3-6,12H,7-10H2,1-2H3
InChI_3D	1S/C18H19BrN2O2/c1-17(2)12-7-8-18(17,14(22)10-12)16-20-15(21-23-16)9-11-3-5-13(19)6-4-11/h3-6,12H,7-10H2,1-2H3/t12-,18+/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,4,11,12,18,10,5,13,6,9,8,7,15,14,23,19,20,21,22/E:(1,2)(3,4)(5,6)/rA:42cCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s11;s10s11;s7s9s12;s13s14;s15;s15;s5s8;d7s8;d8;d9;s7s20;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;/rC:2.168,-1.5132,0;.7631,-2.5313,0;2.7579,-2.3272,0;1.353,-3.3453,0;1.1736,-1.6195,0;2.3533,-3.2473,0;-1.308,.9518,0;;-3.1905,2.4863,0;-4.1588,2.8005,0;-4.7011,1.1291,0;-3.7328,.8149,0;-4.9046,2.1343,0;-2.9726,1.4919,0;-3.8224,2.2211,0;-2.3792,3.2108,0;-4.4069,3.8706,0;.5868,-.8097,0;-1.0015,0,0;.3118,.9518,0;-2.4496,3.1579,0;-.5007,1.5426,0;2.9401,-4.057,0;2.3712,-1.0564,0;.2657,-2.5823,0;3.255,-2.274,0;1.1477,-3.8012,0;-3.9236,3.2417,0;-4.552,3.1093,0;-5.2009,1.1148,0;-4.7722,.6341,0;-3.9683,.3738,0;-3.3399,.5057,0;-5.3791,2.2921,0;-2.6619,3.6231,0;-2.0964,2.7984,0;-1.9668,3.4936,0;-3.9356,4.0376,0;-4.8782,3.7036,0;-4.5739,4.3419,0;.1819,-1.1031,0;.9917,-.5163,0;
Duplicates	CHEMBL5194219
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194219.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194219.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194219.sdf