CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104985_p0 (5178)

Formula C₁₄H₁₈ClN₃O

MW 279.77

InChIKey HUKVXBOLNLWFQV-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 2.88

logP 2.9344

PSA 32.51

MR 85.052

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.45961

PM7_Total_Energy_ev -3082.31727

PM7_Electronic_Energy_ev -21848.9532

PM7_Dipole_Debye 5.82514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 298.84

PM7_COSMO_Volue_cubic_ang 330.15

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.3635

PM7_Electronigativity_ev 4.3635

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.33363552518691

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

SMILES c1c(c2c(cc1Cl)nc(o2)N3CCCN(CC3)C)C

Canonical_SMILES CN1CCCN(CC1)c1oc2c(n1)cc(cc2C)Cl

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

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

AuxInfo 1/0/N:13,14,8,10,9,12,11,1,2,3,6,4,5,7,19,15,17,16,18/rA:37cCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHH/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;/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;7.3904,-.427,0;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;7.6065,.0239,0;7.1743,-.8779,0;7.8413,-.643,0;

Duplicates CHEMBL104985_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104985_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104985_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104985_p0.sdf

Formula	C₁₄H₁₈ClN₃O
MW	279.77
InChIKey	HUKVXBOLNLWFQV-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	2.88
logP	2.9344
PSA	32.51
MR	85.052
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.45961
PM7_Total_Energy_ev	-3082.31727
PM7_Electronic_Energy_ev	-21848.9532
PM7_Dipole_Debye	5.82514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	298.84
PM7_COSMO_Volue_cubic_ang	330.15
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.3635
PM7_Electronigativity_ev	4.3635
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.33363552518691
OPENEYE_Name	5-chloro-7-methyl-2-[(4~{S})-4-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
SMILES	c1c(c2c(cc1Cl)nc(o2)N3CCCN(CC3)C)C
Canonical_SMILES	CN1CCCN(CC1)c1oc2c(n1)cc(cc2C)Cl
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
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
AuxInfo	1/0/N:13,14,8,10,9,12,11,1,2,3,6,4,5,7,19,15,17,16,18/rA:37cCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHH/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;/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;7.3904,-.427,0;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;7.6065,.0239,0;7.1743,-.8779,0;7.8413,-.643,0;
Duplicates	CHEMBL104985_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104985_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104985_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104985_p0.sdf