CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186976 (2528860)

Formula C₁₉H₁₇N₃O

MW 303.36

InChIKey MNDNJRXWZPVPKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.3564

PSA 43.85

MR 90.911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.99305

PM7_Total_Energy_ev -3414.69294

PM7_Electronic_Energy_ev -25734.30485

PM7_Dipole_Debye 4.33016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 324.35

PM7_COSMO_Volue_cubic_ang 372.73

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 2.5791941337231474

OPENEYE_Name 3,5-dimethyl-4-[1-(2-pyridylmethyl)indol-6-yl]isoxazole

SMILES c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(noc4C)C

Canonical_SMILES Cc1onc(c1c1ccc2c(c1)n(cc2)Cc1ccccn1)C

InChI 1/C19H17N3O/c1-13-19(14(2)23-21-13)16-7-6-15-8-10-22(18(15)11-16)12-17-5-3-4-9-20-17/h3-11H,12H2,1-2H3

InChI_3D 1S/C19H17N3O/c1-13-19(14(2)23-21-13)16-7-6-15-8-10-22(18(15)11-16)12-17-5-3-4-9-20-17/h3-11H,12H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,5,3,4,6,8,9,7,19,15,16,10,11,14,13,12,20,21,22,23/rA:40nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;d6;s3s6;s4d7;s11;s7d10;d5;s12;d12;s15;s16;s14;d8s14;d15;s9s13s19;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;/rC:2.946,4.9151,0;3.9229,5.1288,0;.868,-.4978,0;;2.637,3.964,0;2.6938,-.3125,0;.868,1.5138,0;4.5977,4.3838,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-.8675,1.5032,0;1.736,1.0058,0;3.3118,3.219,0;-1.7817,1.0944,0;-.9763,2.4972,0;-1.9869,.1157,0;-.2339,3.1673,0;3.0028,2.268,0;4.2956,3.4251,0;-2.4549,1.836,0;2.6938,1.3169,0;-1.9544,2.707,0;2.6103,5.2857,0;4.0753,5.605,0;.8677,-.9978,0;-.4327,-.2506,0;2.1481,3.8593,0;2.8483,-.788,0;.868,2.0138,0;5.0862,4.4906,0;3.7858,.5023,0;-2.4762,.2182,0;-1.4975,.0131,0;-2.0894,-.3737,0;.1011,2.7961,0;-.569,3.5384,0;.1372,3.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5186976

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186976.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186976.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186976.sdf

Formula	C₁₉H₁₇N₃O
MW	303.36
InChIKey	MNDNJRXWZPVPKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.3564
PSA	43.85
MR	90.911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.99305
PM7_Total_Energy_ev	-3414.69294
PM7_Electronic_Energy_ev	-25734.30485
PM7_Dipole_Debye	4.33016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	324.35
PM7_COSMO_Volue_cubic_ang	372.73
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	2.5791941337231474
OPENEYE_Name	3,5-dimethyl-4-[1-(2-pyridylmethyl)indol-6-yl]isoxazole
SMILES	c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(noc4C)C
Canonical_SMILES	Cc1onc(c1c1ccc2c(c1)n(cc2)Cc1ccccn1)C
InChI	1/C19H17N3O/c1-13-19(14(2)23-21-13)16-7-6-15-8-10-22(18(15)11-16)12-17-5-3-4-9-20-17/h3-11H,12H2,1-2H3
InChI_3D	1S/C19H17N3O/c1-13-19(14(2)23-21-13)16-7-6-15-8-10-22(18(15)11-16)12-17-5-3-4-9-20-17/h3-11H,12H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,5,3,4,6,8,9,7,19,15,16,10,11,14,13,12,20,21,22,23/rA:40nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;d6;s3s6;s4d7;s11;s7d10;d5;s12;d12;s15;s16;s14;d8s14;d15;s9s13s19;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;/rC:2.946,4.9151,0;3.9229,5.1288,0;.868,-.4978,0;;2.637,3.964,0;2.6938,-.3125,0;.868,1.5138,0;4.5977,4.3838,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-.8675,1.5032,0;1.736,1.0058,0;3.3118,3.219,0;-1.7817,1.0944,0;-.9763,2.4972,0;-1.9869,.1157,0;-.2339,3.1673,0;3.0028,2.268,0;4.2956,3.4251,0;-2.4549,1.836,0;2.6938,1.3169,0;-1.9544,2.707,0;2.6103,5.2857,0;4.0753,5.605,0;.8677,-.9978,0;-.4327,-.2506,0;2.1481,3.8593,0;2.8483,-.788,0;.868,2.0138,0;5.0862,4.4906,0;3.7858,.5023,0;-2.4762,.2182,0;-1.4975,.0131,0;-2.0894,-.3737,0;.1011,2.7961,0;-.569,3.5384,0;.1372,3.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5186976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186976.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186976.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186976.sdf