CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07156_p0_t0 (6541)

Formula C₂₁H₂₀BrN₃O₂

MW 426.31

InChIKey JFEKAVPMVOLVTH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.1076

PSA 61.44

MR 116.948

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.86516

PM7_Total_Energy_ev -4220.96728

PM7_Electronic_Energy_ev -32509.44113

PM7_Dipole_Debye 6.33274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 400.92

PM7_COSMO_Volue_cubic_ang 448.07

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -5.026

PM7_Electronigativity_ev 5.026

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 3.4108393194706994

OPENEYE_Name (4~{Z})-6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylene]isoquinoline-1,3-dione

SMILES c1cc(cc2c1C(=O)NC(=O)C2=CNc3ccc(cc3)CN4CCCC4)Br

Canonical_SMILES O=C1NC(=O)c2c(/C/1=C/Nc1ccc(cc1)CN1CCCC1)cc(cc2)Br

InChI 1/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/f/h24H

InChI_3D 1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-

AuxInfo 1/1/N:17,18,2,3,6,4,5,1,19,20,7,16,21,10,12,11,8,9,13,14,15,27,24,22,23,25,26/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s7d8;s2d3;s4d5;s6d7;s9;s8;s13;w13;;s17;s17;s18;s10;s14s15;s19s20s21;s11s16;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:.8707,1.5185,0;2.5801,-4.5181,0;4.315,-4.5278,0;2.5857,-3.5129,0;4.3206,-3.5226,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;3.4448,-5.0205,0;3.456,-3.0101,0;;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;2.5983,-1.5053,0;2.9219,-8.5594,0;3.9233,-8.5665,0;2.6221,-7.6055,0;4.2419,-7.617,0;3.4392,-6.0204,0;3.4848,1.0014,0;3.4336,-7.0204,0;3.4615,-2.0101,0;2.6154,2.5125,0;4.3437,-.5122,0;-.8653,-.5013,0;.8707,2.0185,0;2.146,-4.7663,0;4.7463,-4.7808,0;2.1533,-3.2618,0;4.7558,-3.2763,0;-.4338,1.2576,0;.8712,-.9993,0;2.1639,-1.7529,0;2.9702,-9.0571,0;2.4319,-8.6591,0;4.4115,-8.6748,0;3.8671,-9.0634,0;2.1638,-7.8053,0;2.3746,-7.1711,0;4.4954,-7.186,0;4.6969,-7.8244,0;3.9392,-6.0232,0;2.9392,-6.0177,0;3.9191,1.2491,0;3.8959,-1.7625,0;

Duplicates DB07156_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07156_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07156_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07156_p0_t0.sdf

Formula	C₂₁H₂₀BrN₃O₂
MW	426.31
InChIKey	JFEKAVPMVOLVTH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.1076
PSA	61.44
MR	116.948
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.86516
PM7_Total_Energy_ev	-4220.96728
PM7_Electronic_Energy_ev	-32509.44113
PM7_Dipole_Debye	6.33274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	400.92
PM7_COSMO_Volue_cubic_ang	448.07
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-5.026
PM7_Electronigativity_ev	5.026
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	3.4108393194706994
OPENEYE_Name	(4~{Z})-6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylene]isoquinoline-1,3-dione
SMILES	c1cc(cc2c1C(=O)NC(=O)C2=CNc3ccc(cc3)CN4CCCC4)Br
Canonical_SMILES	O=C1NC(=O)c2c(/C/1=C/Nc1ccc(cc1)CN1CCCC1)cc(cc2)Br
InChI	1/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/f/h24H
InChI_3D	1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-
AuxInfo	1/1/N:17,18,2,3,6,4,5,1,19,20,7,16,21,10,12,11,8,9,13,14,15,27,24,22,23,25,26/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s7d8;s2d3;s4d5;s6d7;s9;s8;s13;w13;;s17;s17;s18;s10;s14s15;s19s20s21;s11s16;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:.8707,1.5185,0;2.5801,-4.5181,0;4.315,-4.5278,0;2.5857,-3.5129,0;4.3206,-3.5226,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;3.4448,-5.0205,0;3.456,-3.0101,0;;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;2.5983,-1.5053,0;2.9219,-8.5594,0;3.9233,-8.5665,0;2.6221,-7.6055,0;4.2419,-7.617,0;3.4392,-6.0204,0;3.4848,1.0014,0;3.4336,-7.0204,0;3.4615,-2.0101,0;2.6154,2.5125,0;4.3437,-.5122,0;-.8653,-.5013,0;.8707,2.0185,0;2.146,-4.7663,0;4.7463,-4.7808,0;2.1533,-3.2618,0;4.7558,-3.2763,0;-.4338,1.2576,0;.8712,-.9993,0;2.1639,-1.7529,0;2.9702,-9.0571,0;2.4319,-8.6591,0;4.4115,-8.6748,0;3.8671,-9.0634,0;2.1638,-7.8053,0;2.3746,-7.1711,0;4.4954,-7.186,0;4.6969,-7.8244,0;3.9392,-6.0232,0;2.9392,-6.0177,0;3.9191,1.2491,0;3.8959,-1.7625,0;
Duplicates	DB07156_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07156_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07156_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07156_p0_t0.sdf