CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106033_s0_p7_t0 (6325)

Formula C₁₇H₁₅BrFN₂O₃

MW 394.22

InChIKey QEEDKXZKVVYCRQ-XXLYYTFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.3737

PSA 75.5

MR 97.3932

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.38765

PM7_Total_Energy_ev -4228.43539

PM7_Electronic_Energy_ev -31381.3386

PM7_Dipole_Debye 19.59952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.599

PM7_LUMO_Energy_ev -4.738

PM7_COSMO_Area_square_ang 326.75

PM7_COSMO_Volue_cubic_ang 380.21

PM7_Electron_Affinity_ev 4.738

PM7_Ionization_Energy_ev 11.599

PM7_Energy_Gap_ev 6.861

PM7_Global_Hardness_ev 3.4305

PM7_Global_Softness_ev 0.2915026963999417

PM7_Chemical_Potential_ev -8.1685

PM7_Electronigativity_ev 8.1685

PM7_Back_Donation_Energy_ev -0.857625

PM7_Electrophilicity_ev 9.725170128261187

OPENEYE_Name (5~{R})-5-(3-bromo-4-fluoro-phenyl)-4-hydroxy-1,3,5,7,8,9-hexahydropyrano[3,4-b][1,7]naphthyridin-8-ium-6-one

SMILES c1cc(c(cc1C2C3=C(C[NH2+]CC3=O)N=C4C2=C(COC4)O)Br)F

Canonical_SMILES OC1=C2C(=NC3=C([C@@H]2c2ccc(c(c2)Br)F)C(=O)C[NH2+]C3)COC1

InChI 1/C17H14BrFN2O3/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-5-13(16)22)21-12-6-24-7-14(23)17(12)15/h1-3,15,20,23H,4-7H2/p+1/fC17H15BrFN2O3/h20H/q+1

InChI_3D 1S/C17H14BrFN2O3/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-5-13(16)22)21-12-6-24-7-14(23)17(12)15/h1-3,15,20,23H,4-7H2/p+1/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,13,16,15,14,4,6,5,9,11,12,10,17,7,8,24,23,19,18,20,22,21/F:m/rA:39cCCCCCCCCCCCCCCCCCNN+OOOFBrHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s12;s4s7s8;s9d11;s13s16;d12;s14s15;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s22;s19;/rC:-.506,1.6755,0;.1389,2.4397,0;-1.8352,2.7907,0;-1.4914,1.8462,0;-.2049,3.3843,0;-1.1938,3.5646,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-1.7416,-1.0087,0;-4.3475,.505,0;-3.4783,-1.0084,0;-.8739,.5065,0;-.8732,-1.5097,0;-5.2154,-.0028,0;-4.3475,-1.5062,0;;-2.6142,.5039,0;-2.6116,-1.5073,0;.0004,-1.0081,0;-.8756,1.5065,0;-5.2154,-1.0084,0;-4.3475,1.505,0;.4401,4.1485,0;-1.5359,4.5042,0;-.335,1.2056,0;.6312,2.3522,0;-2.3279,2.8761,0;-.5524,-1.8932,0;-1.1948,-1.8925,0;-5.7076,-.0906,0;-5.3882,.4664,0;-4.0266,-1.8897,0;-4.6686,-1.8895,0;.1715,.4697,0;.4924,-.087,0;-2.9371,.8857,0;.4928,-.9215,0;-3.9145,1.755,0;.1707,-1.4782,0;

Duplicates CHEMBL106033_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106033_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106033_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106033_s0_p7_t0.sdf

Formula	C₁₇H₁₅BrFN₂O₃
MW	394.22
InChIKey	QEEDKXZKVVYCRQ-XXLYYTFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.3737
PSA	75.5
MR	97.3932
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.38765
PM7_Total_Energy_ev	-4228.43539
PM7_Electronic_Energy_ev	-31381.3386
PM7_Dipole_Debye	19.59952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.599
PM7_LUMO_Energy_ev	-4.738
PM7_COSMO_Area_square_ang	326.75
PM7_COSMO_Volue_cubic_ang	380.21
PM7_Electron_Affinity_ev	4.738
PM7_Ionization_Energy_ev	11.599
PM7_Energy_Gap_ev	6.861
PM7_Global_Hardness_ev	3.4305
PM7_Global_Softness_ev	0.2915026963999417
PM7_Chemical_Potential_ev	-8.1685
PM7_Electronigativity_ev	8.1685
PM7_Back_Donation_Energy_ev	-0.857625
PM7_Electrophilicity_ev	9.725170128261187
OPENEYE_Name	(5~{R})-5-(3-bromo-4-fluoro-phenyl)-4-hydroxy-1,3,5,7,8,9-hexahydropyrano[3,4-b][1,7]naphthyridin-8-ium-6-one
SMILES	c1cc(c(cc1C2C3=C(C[NH2+]CC3=O)N=C4C2=C(COC4)O)Br)F
Canonical_SMILES	OC1=C2C(=NC3=C([C@@H]2c2ccc(c(c2)Br)F)C(=O)C[NH2+]C3)COC1
InChI	1/C17H14BrFN2O3/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-5-13(16)22)21-12-6-24-7-14(23)17(12)15/h1-3,15,20,23H,4-7H2/p+1/fC17H15BrFN2O3/h20H/q+1
InChI_3D	1S/C17H14BrFN2O3/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-5-13(16)22)21-12-6-24-7-14(23)17(12)15/h1-3,15,20,23H,4-7H2/p+1/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,13,16,15,14,4,6,5,9,11,12,10,17,7,8,24,23,19,18,20,22,21/F:m/rA:39cCCCCCCCCCCCCCCCCCNN+OOOFBrHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s12;s4s7s8;s9d11;s13s16;d12;s14s15;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s22;s19;/rC:-.506,1.6755,0;.1389,2.4397,0;-1.8352,2.7907,0;-1.4914,1.8462,0;-.2049,3.3843,0;-1.1938,3.5646,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-1.7416,-1.0087,0;-4.3475,.505,0;-3.4783,-1.0084,0;-.8739,.5065,0;-.8732,-1.5097,0;-5.2154,-.0028,0;-4.3475,-1.5062,0;;-2.6142,.5039,0;-2.6116,-1.5073,0;.0004,-1.0081,0;-.8756,1.5065,0;-5.2154,-1.0084,0;-4.3475,1.505,0;.4401,4.1485,0;-1.5359,4.5042,0;-.335,1.2056,0;.6312,2.3522,0;-2.3279,2.8761,0;-.5524,-1.8932,0;-1.1948,-1.8925,0;-5.7076,-.0906,0;-5.3882,.4664,0;-4.0266,-1.8897,0;-4.6686,-1.8895,0;.1715,.4697,0;.4924,-.087,0;-2.9371,.8857,0;.4928,-.9215,0;-3.9145,1.755,0;.1707,-1.4782,0;
Duplicates	CHEMBL106033_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106033_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106033_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106033_s0_p7_t0.sdf