CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102407_p0 (2555)

Formula C₁₄H₁₉N₃O

MW 245.32

InChIKey YCCDMGFHJABJBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

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 2.07

logP 2.1993

PSA 32.51

MR 80.201

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.33043

PM7_Total_Energy_ev -2828.94739

PM7_Electronic_Energy_ev -19645.27769

PM7_Dipole_Debye 2.73997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.1

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 284.72

PM7_COSMO_Volue_cubic_ang 304.97

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 8.1

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.0315

PM7_Electronigativity_ev 4.0315

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 1.9974182438245054

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

SMILES c1c(c(cc2c1nc(o2)N3CCN(CC3)C)C)C

Canonical_SMILES CN1CCN(CC1)c1oc2c(n1)cc(c(c2)C)C

InChI 1/C14H19N3O/c1-10-8-12-13(9-11(10)2)18-14(15-12)17-6-4-16(3)5-7-17/h8-9H,4-7H2,1-3H3

InChI_3D 1S/C14H19N3O/c1-10-8-12-13(9-11(10)2)18-14(15-12)17-6-4-16(3)5-7-17/h8-9H,4-7H2,1-3H3

AuxInfo 1/0/N:12,13,14,10,11,8,9,1,2,3,4,5,6,7,15,17,16,18/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s8;s9;s3;s4;;s5d7;s7s8s9;s10s11s14;s6s7;s1;s2;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;-1.5143,-.8772,0;-.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;.8677,-.9978,0;.868,2.0138,0;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;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;

Duplicates CHEMBL102407_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102407_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102407_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102407_p0.sdf

Formula	C₁₄H₁₉N₃O
MW	245.32
InChIKey	YCCDMGFHJABJBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
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	2.07
logP	2.1993
PSA	32.51
MR	80.201
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.33043
PM7_Total_Energy_ev	-2828.94739
PM7_Electronic_Energy_ev	-19645.27769
PM7_Dipole_Debye	2.73997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.1
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	284.72
PM7_COSMO_Volue_cubic_ang	304.97
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	8.1
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.0315
PM7_Electronigativity_ev	4.0315
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	1.9974182438245054
OPENEYE_Name	5,6-dimethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILES	c1c(c(cc2c1nc(o2)N3CCN(CC3)C)C)C
Canonical_SMILES	CN1CCN(CC1)c1oc2c(n1)cc(c(c2)C)C
InChI	1/C14H19N3O/c1-10-8-12-13(9-11(10)2)18-14(15-12)17-6-4-16(3)5-7-17/h8-9H,4-7H2,1-3H3
InChI_3D	1S/C14H19N3O/c1-10-8-12-13(9-11(10)2)18-14(15-12)17-6-4-16(3)5-7-17/h8-9H,4-7H2,1-3H3
AuxInfo	1/0/N:12,13,14,10,11,8,9,1,2,3,4,5,6,7,15,17,16,18/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s8;s9;s3;s4;;s5d7;s7s8s9;s10s11s14;s6s7;s1;s2;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;-1.5143,-.8772,0;-.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;.8677,-.9978,0;.868,2.0138,0;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;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;
Duplicates	CHEMBL102407_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102407_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102407_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102407_p0.sdf