CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196093_p7 (2538851)

Formula C₂₁H₁₉BrNO₅

MW 445.29

InChIKey TYAVMIFVVITOCL-FKNANHPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.615

PSA 88.25

MR 116.339

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.26669

PM7_Total_Energy_ev -4714.15254

PM7_Electronic_Energy_ev -38773.39734

PM7_Dipole_Debye 5.09296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.997

PM7_LUMO_Energy_ev -4.245

PM7_COSMO_Area_square_ang 368.42

PM7_COSMO_Volue_cubic_ang 441.37

PM7_Electron_Affinity_ev 4.245

PM7_Ionization_Energy_ev 11.997

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -8.121

PM7_Electronigativity_ev 8.121

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 8.507564628482973

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

SMILES c1cc(cc2c1c3c(c4c(c(ccc4o3)O)C[NH+]5CCC(CC5)Br)c(=O)o2)O

Canonical_SMILES Br[C@@H]1CC[N@@H+](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/p+1/fC21H19BrNO5/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCN+OOOOOBrHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-1.044,8.6758,0;-3.0734,5.6645,0;-.7096,9.62,0;-3.4211,4.7131,0;.9324,9.0359,0;-1.4279,5.0609,0;-.3963,7.9139,0;-.0887,6.189,0;-1.7718,4.1135,0;-2.0774,5.8388,0;.5934,8.0918,0;.2829,9.8032,0;-2.7653,3.9352,0;-.7391,6.9661,0;.907,6.3645,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;0,2.0104,0;1.5497,5.5983,0;-1.744,6.7918,0;1.2537,7.3164,0;.6191,10.745,0;-3.1048,2.9946,0;.642,-.7667,0;-1.5357,8.5853,0;-3.3942,6.0479,0;-1.0342,10.0004,0;-3.9135,4.626,0;1.4244,9.1249,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.2953,11.126,0;-2.7824,2.6124,0;.3221,2.3928,0;

Duplicates CHEMBL5196093_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196093_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196093_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196093_p7.sdf

Formula	C₂₁H₁₉BrNO₅
MW	445.29
InChIKey	TYAVMIFVVITOCL-FKNANHPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.615
PSA	88.25
MR	116.339
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.26669
PM7_Total_Energy_ev	-4714.15254
PM7_Electronic_Energy_ev	-38773.39734
PM7_Dipole_Debye	5.09296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.997
PM7_LUMO_Energy_ev	-4.245
PM7_COSMO_Area_square_ang	368.42
PM7_COSMO_Volue_cubic_ang	441.37
PM7_Electron_Affinity_ev	4.245
PM7_Ionization_Energy_ev	11.997
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-8.121
PM7_Electronigativity_ev	8.121
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	8.507564628482973
OPENEYE_Name	7-[(4-bromopiperidin-1-ium-1-yl)methyl]-3,8-dihydroxy-benzofuro[3,2-c]chromen-6-one
SMILES	c1cc(cc2c1c3c(c4c(c(ccc4o3)O)C[NH+]5CCC(CC5)Br)c(=O)o2)O
Canonical_SMILES	Br[C@@H]1CC[N@@H+](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/p+1/fC21H19BrNO5/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCN+OOOOOBrHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-1.044,8.6758,0;-3.0734,5.6645,0;-.7096,9.62,0;-3.4211,4.7131,0;.9324,9.0359,0;-1.4279,5.0609,0;-.3963,7.9139,0;-.0887,6.189,0;-1.7718,4.1135,0;-2.0774,5.8388,0;.5934,8.0918,0;.2829,9.8032,0;-2.7653,3.9352,0;-.7391,6.9661,0;.907,6.3645,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;0,2.0104,0;1.5497,5.5983,0;-1.744,6.7918,0;1.2537,7.3164,0;.6191,10.745,0;-3.1048,2.9946,0;.642,-.7667,0;-1.5357,8.5853,0;-3.3942,6.0479,0;-1.0342,10.0004,0;-3.9135,4.626,0;1.4244,9.1249,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.2953,11.126,0;-2.7824,2.6124,0;.3221,2.3928,0;
Duplicates	CHEMBL5196093_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196093_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196093_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196093_p7.sdf