CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104985_p7 (5179)

Formula C₁₄H₁₉ClN₃O

MW 280.78

InChIKey HUKVXBOLNLWFQV-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 2.88

logP 3.1486

PSA 33.71

MR 86.0147

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.59489

PM7_Total_Energy_ev -3089.3347

PM7_Electronic_Energy_ev -22371.86219

PM7_Dipole_Debye 21.44136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.363

PM7_LUMO_Energy_ev -4.026

PM7_COSMO_Area_square_ang 299.43

PM7_COSMO_Volue_cubic_ang 333.31

PM7_Electron_Affinity_ev 4.026

PM7_Ionization_Energy_ev 11.363

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -7.6945

PM7_Electronigativity_ev 7.6945

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 8.069419415292353

OPENEYE_Name 5-chloro-7-methyl-2-[(4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]-1,3-benzoxazole

SMILES c1c(c2c(cc1Cl)nc(o2)N3CCC[NH+](CC3)C)C

Canonical_SMILES Clc1cc(C)c2c(c1)nc(o2)N1CCC[N@@H+](CC1)C

InChI 1/C14H18ClN3O/c1-10-8-11(15)9-12-13(10)19-14(16-12)18-5-3-4-17(2)6-7-18/h8-9H,3-7H2,1-2H3/p+1/fC14H19ClN3O/h17H/q+1

InChI_3D 1S/C14H18ClN3O/c1-10-8-11(15)9-12-13(10)19-14(16-12)18-5-3-4-17(2)6-7-18/h8-9H,3-7H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,8,10,9,12,11,1,2,3,6,4,5,7,19,15,17,16,18/F:m/rA:38cCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;;s8;s8;;s11;s3;;s4d7;s7s9s11;s10s12s14;s5s7;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;/rC:0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;5.7019,1.6289,0;4.7208,1.4028,0;6.4899,1.0082,0;4.7239,-.4043,0;5.7054,-.6259,0;.868,2.5138,0;8.1944,.3961,0;2.6938,-.3125,0;4.2858,.5024,0;6.4886,.0052,0;2.6938,1.3169,0;-.8653,-.5013,0;-.4337,1.2545,0;.8677,-.9978,0;5.4834,2.0787,0;6.0913,1.9425,0;4.2333,1.5141,0;4.7202,1.9028,0;6.7052,1.4595,0;6.9775,.8975,0;4.7248,-.9043,0;4.2366,-.5163,0;6.0977,-.9361,0;5.49,-1.0771,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;8.0827,.8834,0;8.3061,-.0913,0;8.6818,.5077,0;6.7069,-.4446,0;

Duplicates CHEMBL104985_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104985_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104985_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104985_p7.sdf

Formula	C₁₄H₁₉ClN₃O
MW	280.78
InChIKey	HUKVXBOLNLWFQV-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	2.88
logP	3.1486
PSA	33.71
MR	86.0147
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.59489
PM7_Total_Energy_ev	-3089.3347
PM7_Electronic_Energy_ev	-22371.86219
PM7_Dipole_Debye	21.44136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.363
PM7_LUMO_Energy_ev	-4.026
PM7_COSMO_Area_square_ang	299.43
PM7_COSMO_Volue_cubic_ang	333.31
PM7_Electron_Affinity_ev	4.026
PM7_Ionization_Energy_ev	11.363
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-7.6945
PM7_Electronigativity_ev	7.6945
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	8.069419415292353
OPENEYE_Name	5-chloro-7-methyl-2-[(4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]-1,3-benzoxazole
SMILES	c1c(c2c(cc1Cl)nc(o2)N3CCC[NH+](CC3)C)C
Canonical_SMILES	Clc1cc(C)c2c(c1)nc(o2)N1CCC[N@@H+](CC1)C
InChI	1/C14H18ClN3O/c1-10-8-11(15)9-12-13(10)19-14(16-12)18-5-3-4-17(2)6-7-18/h8-9H,3-7H2,1-2H3/p+1/fC14H19ClN3O/h17H/q+1
InChI_3D	1S/C14H18ClN3O/c1-10-8-11(15)9-12-13(10)19-14(16-12)18-5-3-4-17(2)6-7-18/h8-9H,3-7H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,8,10,9,12,11,1,2,3,6,4,5,7,19,15,17,16,18/F:m/rA:38cCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;;s8;s8;;s11;s3;;s4d7;s7s9s11;s10s12s14;s5s7;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;/rC:0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;5.7019,1.6289,0;4.7208,1.4028,0;6.4899,1.0082,0;4.7239,-.4043,0;5.7054,-.6259,0;.868,2.5138,0;8.1944,.3961,0;2.6938,-.3125,0;4.2858,.5024,0;6.4886,.0052,0;2.6938,1.3169,0;-.8653,-.5013,0;-.4337,1.2545,0;.8677,-.9978,0;5.4834,2.0787,0;6.0913,1.9425,0;4.2333,1.5141,0;4.7202,1.9028,0;6.7052,1.4595,0;6.9775,.8975,0;4.7248,-.9043,0;4.2366,-.5163,0;6.0977,-.9361,0;5.49,-1.0771,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;8.0827,.8834,0;8.3061,-.0913,0;8.6818,.5077,0;6.7069,-.4446,0;
Duplicates	CHEMBL104985_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104985_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104985_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104985_p7.sdf