CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108440_s0_t0 (9030)

Formula C₁₈H₁₅BrFNO₃

MW 392.23

InChIKey LHJJDKPZCWFKRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.4114

PSA 58.89

MR 94.5208

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.80529

PM7_Total_Energy_ev -4172.5139

PM7_Electronic_Energy_ev -30917.74536

PM7_Dipole_Debye 4.41596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 328.05

PM7_COSMO_Volue_cubic_ang 383.01

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -5.221

PM7_Electronigativity_ev 5.221

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 3.3904031094527363

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

SMILES c1cc(c(cc1C2C3=C(CCCC3=O)N=C4C2=C(COC4)O)Br)F

Canonical_SMILES O=C1CCCC2=C1[C@H](c1ccc(c(c1)Br)F)C1=C(O)COCC1=N2

InChI 1/C18H15BrFNO3/c19-10-6-9(4-5-11(10)20)16-17-12(2-1-3-14(17)22)21-13-7-24-8-15(23)18(13)16/h4-6,16,23H,1-3,7-8H2

InChI_3D 1S/C18H15BrFNO3/c19-10-6-9(4-5-11(10)20)16-17-12(2-1-3-14(17)22)21-13-7-24-8-15(23)18(13)16/h4-6,16,23H,1-3,7-8H2/t16-/m0/s1

AuxInfo 1/0/N:17,13,16,1,2,3,15,14,4,6,5,9,11,12,10,18,7,8,24,23,19,20,22,21/rA:39cCCCCCCCCCCCCCCCCCCNOOOFBrHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s12;s13s16;s4s7s8;s9d11;d12;s14s15;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/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;;.0004,-1.0081,0;-2.6142,.5039,0;-2.6116,-1.5073,0;-.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;.4928,-.9215,0;.1707,-1.4782,0;-2.9371,.8857,0;-3.9145,1.755,0;

Duplicates CHEMBL108440_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108440_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108440_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108440_s0_t0.sdf

Formula	C₁₈H₁₅BrFNO₃
MW	392.23
InChIKey	LHJJDKPZCWFKRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.4114
PSA	58.89
MR	94.5208
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.80529
PM7_Total_Energy_ev	-4172.5139
PM7_Electronic_Energy_ev	-30917.74536
PM7_Dipole_Debye	4.41596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	328.05
PM7_COSMO_Volue_cubic_ang	383.01
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-5.221
PM7_Electronigativity_ev	5.221
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	3.3904031094527363
OPENEYE_Name	(5~{R})-5-(3-bromo-4-fluoro-phenyl)-4-hydroxy-1,3,5,7,8,9-hexahydropyrano[3,4-b]quinolin-6-one
SMILES	c1cc(c(cc1C2C3=C(CCCC3=O)N=C4C2=C(COC4)O)Br)F
Canonical_SMILES	O=C1CCCC2=C1[C@H](c1ccc(c(c1)Br)F)C1=C(O)COCC1=N2
InChI	1/C18H15BrFNO3/c19-10-6-9(4-5-11(10)20)16-17-12(2-1-3-14(17)22)21-13-7-24-8-15(23)18(13)16/h4-6,16,23H,1-3,7-8H2
InChI_3D	1S/C18H15BrFNO3/c19-10-6-9(4-5-11(10)20)16-17-12(2-1-3-14(17)22)21-13-7-24-8-15(23)18(13)16/h4-6,16,23H,1-3,7-8H2/t16-/m0/s1
AuxInfo	1/0/N:17,13,16,1,2,3,15,14,4,6,5,9,11,12,10,18,7,8,24,23,19,20,22,21/rA:39cCCCCCCCCCCCCCCCCCCNOOOFBrHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s12;s13s16;s4s7s8;s9d11;d12;s14s15;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/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;;.0004,-1.0081,0;-2.6142,.5039,0;-2.6116,-1.5073,0;-.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;.4928,-.9215,0;.1707,-1.4782,0;-2.9371,.8857,0;-3.9145,1.755,0;
Duplicates	CHEMBL108440_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108440_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108440_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108440_s0_t0.sdf