CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196093_p0 (2538850)

Formula C₂₁H₁₈BrNO₅

MW 444.28

InChIKey TYAVMIFVVITOCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.4008

PSA 87.05

MR 115.376

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.61155

PM7_Total_Energy_ev -4706.20872

PM7_Electronic_Energy_ev -38164.78256

PM7_Dipole_Debye 7.37804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 368.97

PM7_COSMO_Volue_cubic_ang 442.09

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.192

PM7_Global_Hardness_ev 3.596

PM7_Global_Softness_ev 0.27808676307007785

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -0.899

PM7_Electrophilicity_ev 3.365739710789766

OPENEYE_Name 7-[(4-bromo-1-piperidyl)methyl]-3,8-dihydroxy-benzofuro[3,2-c]chromen-6-one

SMILES c1cc(cc2c1c3c(c4c(c(ccc4o3)O)CN5CCC(CC5)Br)c(=O)o2)O

Canonical_SMILES BrC1CCN(CC1)Cc1c(O)ccc2c1c1c(=O)oc3c(c1o2)ccc(c3)O

InChI 1/C21H18BrNO5/c22-11-5-7-23(8-6-11)10-14-15(25)3-4-16-18(14)19-20(27-16)13-2-1-12(24)9-17(13)28-21(19)26/h1-4,9,11,24-25H,5-8,10H2

InChI_3D 1S/C21H18BrNO5/c22-11-5-7-23(8-6-11)10-14-15(25)3-4-16-18(14)19-20(27-16)13-2-1-12(24)9-17(13)28-21(19)26/h1-4,9,11,24-25H,5-8,10H2

AuxInfo 1/0/N:3,1,4,2,16,17,18,19,5,21,20,12,7,9,13,10,11,6,8,14,15,28,22,26,27,23,24,25/E:(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOOBrHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s6;s6;s2d6;s5d7;s3d5;s4d9;s7d8;s8;;;s16;s17;s16s17;s9;s18s19s21;d15;s10s14;s11s15;s12;s13;s20;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s26;s27;/rC:3.4961,7.0306,0;.0039,6.0351,0;4.3601,7.5373,0;-.8751,5.5315,0;5.2396,6.0326,0;.8734,4.5134,0;3.5006,6.0306,0;2.6245,4.5133,0;0,4.0104,0;.8779,5.5267,0;4.372,5.529,0;5.2372,7.0379,0;-.8747,4.5141,0;2.6277,5.5267,0;3.499,4.0059,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,2.0104,0;3.4969,3.0059,0;1.7469,6.0408,0;4.3775,4.5106,0;6.1011,7.5416,0;-1.7404,4.0135,0;.642,-.7667,0;3.0617,7.2782,0;.0055,6.5351,0;4.3569,8.0373,0;-1.3077,5.7822,0;5.6732,5.7837,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;6.099,8.0416,0;-1.74,3.5135,0;

Duplicates CHEMBL5196093_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196093_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196093_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196093_p0.sdf

Formula	C₂₁H₁₈BrNO₅
MW	444.28
InChIKey	TYAVMIFVVITOCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.4008
PSA	87.05
MR	115.376
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.61155
PM7_Total_Energy_ev	-4706.20872
PM7_Electronic_Energy_ev	-38164.78256
PM7_Dipole_Debye	7.37804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	368.97
PM7_COSMO_Volue_cubic_ang	442.09
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.192
PM7_Global_Hardness_ev	3.596
PM7_Global_Softness_ev	0.27808676307007785
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-0.899
PM7_Electrophilicity_ev	3.365739710789766
OPENEYE_Name	7-[(4-bromo-1-piperidyl)methyl]-3,8-dihydroxy-benzofuro[3,2-c]chromen-6-one
SMILES	c1cc(cc2c1c3c(c4c(c(ccc4o3)O)CN5CCC(CC5)Br)c(=O)o2)O
Canonical_SMILES	BrC1CCN(CC1)Cc1c(O)ccc2c1c1c(=O)oc3c(c1o2)ccc(c3)O
InChI	1/C21H18BrNO5/c22-11-5-7-23(8-6-11)10-14-15(25)3-4-16-18(14)19-20(27-16)13-2-1-12(24)9-17(13)28-21(19)26/h1-4,9,11,24-25H,5-8,10H2
InChI_3D	1S/C21H18BrNO5/c22-11-5-7-23(8-6-11)10-14-15(25)3-4-16-18(14)19-20(27-16)13-2-1-12(24)9-17(13)28-21(19)26/h1-4,9,11,24-25H,5-8,10H2
AuxInfo	1/0/N:3,1,4,2,16,17,18,19,5,21,20,12,7,9,13,10,11,6,8,14,15,28,22,26,27,23,24,25/E:(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOOBrHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s6;s6;s2d6;s5d7;s3d5;s4d9;s7d8;s8;;;s16;s17;s16s17;s9;s18s19s21;d15;s10s14;s11s15;s12;s13;s20;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s26;s27;/rC:3.4961,7.0306,0;.0039,6.0351,0;4.3601,7.5373,0;-.8751,5.5315,0;5.2396,6.0326,0;.8734,4.5134,0;3.5006,6.0306,0;2.6245,4.5133,0;0,4.0104,0;.8779,5.5267,0;4.372,5.529,0;5.2372,7.0379,0;-.8747,4.5141,0;2.6277,5.5267,0;3.499,4.0059,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,2.0104,0;3.4969,3.0059,0;1.7469,6.0408,0;4.3775,4.5106,0;6.1011,7.5416,0;-1.7404,4.0135,0;.642,-.7667,0;3.0617,7.2782,0;.0055,6.5351,0;4.3569,8.0373,0;-1.3077,5.7822,0;5.6732,5.7837,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;6.099,8.0416,0;-1.74,3.5135,0;
Duplicates	CHEMBL5196093_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196093_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196093_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196093_p0.sdf