CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108440_s0_t1 (9031)

Formula C₁₈H₁₅BrFNO₃

MW 392.23

InChIKey IXUODVCNXQEQLO-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 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.9881

PSA 55.73

MR 93.623

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.77153

PM7_Total_Energy_ev -4172.58253

PM7_Electronic_Energy_ev -31286.83168

PM7_Dipole_Debye 3.67085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 320.93

PM7_COSMO_Volue_cubic_ang 381.56

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 2.684954980172615

OPENEYE_Name (4~{a}~{S},5~{R},5~{a}~{S})-5-(3-bromo-4-fluoro-phenyl)-4~{a},5,5~{a},7,8,9-hexahydropyrano[3,4-b]quinoline-4,6-dione

SMILES c1cc(c(cc1C2C3C(=NC4=COCC(=O)C42)CCCC3=O)Br)F

Canonical_SMILES O=C1CCCC2=NC3=COCC(=O)[C@H]3[C@H]([C@H]12)c1ccc(c(c1)Br)F

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/h4-7,16-18H,1-3,8H2

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/h4-7,16-18H,1-3,8H2/t16-,17-,18-/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;;;s7;s8;s8;s7;s9;s10;d11;s12;s13s16;s4s7s8;d9s11;d12;s14s15;d10;s5;s6;s1;s2;s3;s7;s8;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;/rC:-1.8335,2.7859,0;-1.1952,3.5557,0;-.5009,1.6746,0;-1.4914,1.8462,0;-.2047,3.3841,0;.1474,2.4427,0;-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;.4335,4.154,0;1.1327,2.272,0;-2.3261,2.8712,0;-1.3683,4.0248,0;-.3299,1.2048,0;-2.175,-.2505,0;-3.9132,-.2518,0;-.5524,-1.8932,0;-1.1948,-1.8925,0;-5.7076,-.0906,0;-5.3882,.4664,0;-4.3477,-2.0062,0;.1715,.4697,0;.4924,-.087,0;.4928,-.9215,0;.1707,-1.4782,0;-2.9371,.8857,0;

Duplicates CHEMBL108440_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108440_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108440_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108440_s0_t1.sdf

Formula	C₁₈H₁₅BrFNO₃
MW	392.23
InChIKey	IXUODVCNXQEQLO-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	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.9881
PSA	55.73
MR	93.623
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.77153
PM7_Total_Energy_ev	-4172.58253
PM7_Electronic_Energy_ev	-31286.83168
PM7_Dipole_Debye	3.67085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	320.93
PM7_COSMO_Volue_cubic_ang	381.56
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	2.684954980172615
OPENEYE_Name	(4~{a}~{S},5~{R},5~{a}~{S})-5-(3-bromo-4-fluoro-phenyl)-4~{a},5,5~{a},7,8,9-hexahydropyrano[3,4-b]quinoline-4,6-dione
SMILES	c1cc(c(cc1C2C3C(=NC4=COCC(=O)C42)CCCC3=O)Br)F
Canonical_SMILES	O=C1CCCC2=NC3=COCC(=O)[C@H]3[C@H]([C@H]12)c1ccc(c(c1)Br)F
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/h4-7,16-18H,1-3,8H2
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/h4-7,16-18H,1-3,8H2/t16-,17-,18-/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;;;s7;s8;s8;s7;s9;s10;d11;s12;s13s16;s4s7s8;d9s11;d12;s14s15;d10;s5;s6;s1;s2;s3;s7;s8;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;/rC:-1.8335,2.7859,0;-1.1952,3.5557,0;-.5009,1.6746,0;-1.4914,1.8462,0;-.2047,3.3841,0;.1474,2.4427,0;-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;.4335,4.154,0;1.1327,2.272,0;-2.3261,2.8712,0;-1.3683,4.0248,0;-.3299,1.2048,0;-2.175,-.2505,0;-3.9132,-.2518,0;-.5524,-1.8932,0;-1.1948,-1.8925,0;-5.7076,-.0906,0;-5.3882,.4664,0;-4.3477,-2.0062,0;.1715,.4697,0;.4924,-.087,0;.4928,-.9215,0;.1707,-1.4782,0;-2.9371,.8857,0;
Duplicates	CHEMBL108440_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108440_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108440_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108440_s0_t1.sdf