CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103188_p7 (3297)

Formula C₁₄H₁₉ClN₃O

MW 280.78

InChIKey VOQCLTDJTFUVOU-MDUFNISGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.0669

PSA 33.71

MR 86.1737

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.92484

PM7_Total_Energy_ev -3089.30037

PM7_Electronic_Energy_ev -21976.02513

PM7_Dipole_Debye 24.39768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.117

PM7_LUMO_Energy_ev -4.336

PM7_COSMO_Area_square_ang 302.05

PM7_COSMO_Volue_cubic_ang 332.18

PM7_Electron_Affinity_ev 4.336

PM7_Ionization_Energy_ev 11.117

PM7_Energy_Gap_ev 6.781

PM7_Global_Hardness_ev 3.3905

PM7_Global_Softness_ev 0.2949417490045716

PM7_Chemical_Potential_ev -7.7265

PM7_Electronigativity_ev 7.7265

PM7_Back_Donation_Energy_ev -0.847625

PM7_Electrophilicity_ev 8.803834574546528

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

SMILES c1c2c(c(c(c1Cl)C)C)oc(n2)N3CC[NH+](CC3)C

Canonical_SMILES C[NH+]1CCN(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/p+1/fC14H19ClN3O/h17H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHH/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;s17;/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;4.7835,-.365,0;4.7833,1.3698,0;5.7886,-.365,0;5.7884,1.3698,0;.868,2.5138,0;-.8675,1.5032,0;7.6345,-.6249,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.8653,-.5013,0;.8677,-.9978,0;4.3133,-.5352,0;4.8698,-.8575,0;4.8697,1.8623,0;4.3132,1.5399,0;5.7008,-.8572,0;6.2577,-.5377,0;6.2576,1.5427,0;5.7006,1.8621,0;.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;7.9566,-.2425,0;7.3124,-1.0073,0;8.0169,-.947,0;6.6784,.8246,0;

Duplicates CHEMBL103188_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103188_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103188_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103188_p7.sdf

Formula	C₁₄H₁₉ClN₃O
MW	280.78
InChIKey	VOQCLTDJTFUVOU-MDUFNISGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.0669
PSA	33.71
MR	86.1737
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.92484
PM7_Total_Energy_ev	-3089.30037
PM7_Electronic_Energy_ev	-21976.02513
PM7_Dipole_Debye	24.39768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.117
PM7_LUMO_Energy_ev	-4.336
PM7_COSMO_Area_square_ang	302.05
PM7_COSMO_Volue_cubic_ang	332.18
PM7_Electron_Affinity_ev	4.336
PM7_Ionization_Energy_ev	11.117
PM7_Energy_Gap_ev	6.781
PM7_Global_Hardness_ev	3.3905
PM7_Global_Softness_ev	0.2949417490045716
PM7_Chemical_Potential_ev	-7.7265
PM7_Electronigativity_ev	7.7265
PM7_Back_Donation_Energy_ev	-0.847625
PM7_Electrophilicity_ev	8.803834574546528
OPENEYE_Name	5-chloro-6,7-dimethyl-2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzoxazole
SMILES	c1c2c(c(c(c1Cl)C)C)oc(n2)N3CC[NH+](CC3)C
Canonical_SMILES	C[NH+]1CCN(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/p+1/fC14H19ClN3O/h17H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHH/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;s17;/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;4.7835,-.365,0;4.7833,1.3698,0;5.7886,-.365,0;5.7884,1.3698,0;.868,2.5138,0;-.8675,1.5032,0;7.6345,-.6249,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.8653,-.5013,0;.8677,-.9978,0;4.3133,-.5352,0;4.8698,-.8575,0;4.8697,1.8623,0;4.3132,1.5399,0;5.7008,-.8572,0;6.2577,-.5377,0;6.2576,1.5427,0;5.7006,1.8621,0;.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;7.9566,-.2425,0;7.3124,-1.0073,0;8.0169,-.947,0;6.6784,.8246,0;
Duplicates	CHEMBL103188_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103188_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103188_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103188_p7.sdf