CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103188_p0 (3296)

Formula C₁₄H₁₈ClN₃O

MW 279.77

InChIKey VOQCLTDJTFUVOU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.8527

PSA 32.51

MR 85.211

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.99688

PM7_Total_Energy_ev -3082.47983

PM7_Electronic_Energy_ev -21621.65411

PM7_Dipole_Debye 5.90267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 299.78

PM7_COSMO_Volue_cubic_ang 328.08

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -4.307

PM7_Electronigativity_ev 4.307

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 2.289588866946433

OPENEYE_Name 5-chloro-6,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole

SMILES c1c2c(c(c(c1Cl)C)C)oc(n2)N3CCN(CC3)C

Canonical_SMILES CN1CCN(CC1)c1nc2c(o1)c(C)c(c(c2)Cl)C

InChI 1/C14H18ClN3O/c1-9-10(2)13-12(8-11(9)15)16-14(19-13)18-6-4-17(3)5-7-18/h8H,4-7H2,1-3H3

InChI_3D 1S/C14H18ClN3O/c1-9-10(2)13-12(8-11(9)15)16-14(19-13)18-6-4-17(3)5-7-18/h8H,4-7H2,1-3H3

AuxInfo 1/0/N:13,12,14,10,11,8,9,1,3,2,6,4,5,7,19,15,17,16,18/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d2s4;s1d3;;;;s8;s9;s2;s3;;s4d7;s7s8s9;s10s11s14;s5s7;s6;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.868,-.4978,0;.868,1.5138,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.7833,1.3698,0;4.7835,-.365,0;5.7884,1.3698,0;5.7886,-.365,0;.868,2.5138,0;-.8675,1.5032,0;7.296,.5025,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.8653,-.5013,0;.8677,-.9978,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;-1.1162,1.0695,0;-1.3012,1.752,0;-.6188,1.937,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;

Duplicates CHEMBL103188_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103188_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103188_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103188_p0.sdf

Formula	C₁₄H₁₈ClN₃O
MW	279.77
InChIKey	VOQCLTDJTFUVOU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.8527
PSA	32.51
MR	85.211
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.99688
PM7_Total_Energy_ev	-3082.47983
PM7_Electronic_Energy_ev	-21621.65411
PM7_Dipole_Debye	5.90267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	299.78
PM7_COSMO_Volue_cubic_ang	328.08
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-4.307
PM7_Electronigativity_ev	4.307
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	2.289588866946433
OPENEYE_Name	5-chloro-6,7-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILES	c1c2c(c(c(c1Cl)C)C)oc(n2)N3CCN(CC3)C
Canonical_SMILES	CN1CCN(CC1)c1nc2c(o1)c(C)c(c(c2)Cl)C
InChI	1/C14H18ClN3O/c1-9-10(2)13-12(8-11(9)15)16-14(19-13)18-6-4-17(3)5-7-18/h8H,4-7H2,1-3H3
InChI_3D	1S/C14H18ClN3O/c1-9-10(2)13-12(8-11(9)15)16-14(19-13)18-6-4-17(3)5-7-18/h8H,4-7H2,1-3H3
AuxInfo	1/0/N:13,12,14,10,11,8,9,1,3,2,6,4,5,7,19,15,17,16,18/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d2s4;s1d3;;;;s8;s9;s2;s3;;s4d7;s7s8s9;s10s11s14;s5s7;s6;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.868,-.4978,0;.868,1.5138,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.7833,1.3698,0;4.7835,-.365,0;5.7884,1.3698,0;5.7886,-.365,0;.868,2.5138,0;-.8675,1.5032,0;7.296,.5025,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.8653,-.5013,0;.8677,-.9978,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;-1.1162,1.0695,0;-1.3012,1.752,0;-.6188,1.937,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;
Duplicates	CHEMBL103188_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103188_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103188_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103188_p0.sdf