CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193943 (2536503)

Formula C₃₂H₂₃BrN₂O₄S

MW 611.51

InChIKey WTBFWRMJKQRAPW-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.51

logP 6.6057

PSA 102.7

MR 163.639

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.52994

PM7_Total_Energy_ev -6193.18795

PM7_Electronic_Energy_ev -64480.28969

PM7_Dipole_Debye 3.04127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -1.847

PM7_COSMO_Area_square_ang 453.21

PM7_COSMO_Volue_cubic_ang 669.14

PM7_Electron_Affinity_ev 1.847

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 6.799

PM7_Global_Hardness_ev 3.3995

PM7_Global_Softness_ev 0.29416090601559053

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -0.849875

PM7_Electrophilicity_ev 4.04850158111487

OPENEYE_Name ~{N}-[2-[6-(4-bromophenyl)sulfanyl-1,3-dioxo-benzo[de]isoquinolin-2-yl]ethyl]-2-(2-naphthyloxy)acetamide

SMILES c1ccc2cc(ccc2c1)OCC(=O)NCCN3C(=O)c4cccc5c4c(ccc5Sc6ccc(cc6)Br)C3=O

Canonical_SMILES O=C(COc1ccc2c(c1)cccc2)NCCn1c(=O)c2cccc3c2c(c1=O)ccc3Sc1ccc(cc1)Br

InChI 1/C32H23BrN2O4S/c33-22-9-12-24(13-10-22)40-28-15-14-27-30-25(28)6-3-7-26(30)31(37)35(32(27)38)17-16-34-29(36)19-39-23-11-8-20-4-1-2-5-21(20)18-23/h1-15,18H,16-17,19H2,(H,34,36)/f/h34H

InChI_3D 1S/C32H23BrN2O4S/c33-22-9-12-24(13-10-22)40-28-15-14-27-30-25(28)6-3-7-26(30)31(37)35(32(27)38)17-16-34-29(36)19-39-23-11-8-20-4-1-2-5-21(20)18-23/h1-15,18H,16-17,19H2,(H,34,36)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,14,15,10,12,13,9,11,32,31,16,30,17,18,26,23,24,19,21,22,25,29,20,27,28,40,34,33,37,35,36,38,39/E:(9,10)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;d7;d9;;;d12;s13;;d4s7;d5s16s17;s6;s19;d8s20;s9d20;s10d16;s12d13;s11d19;s14d15;s21;s22;;s29;;s31;s27s28s31;s29s32;d27;d28;d29;s23s30;s24s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s30;s31;s31;s32;s32;s34;/rC:5.3088,9.9873,0;5.2974,8.9817,0;;4.4466,10.495,0;4.4238,8.4838,0;.8707,-.4993,0;2.7108,10.5158,0;0,1.0089,0;3.4848,1.0014,0;1.8342,10.0246,0;3.4805,-.0074,0;4.1004,-3.3888,0;4.9763,-1.8911,0;4.9681,-3.8963,0;5.844,-2.3986,0;2.6906,8.5046,0;3.5718,10.0071,0;3.5617,9.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;1.8241,9.0189,0;4.1089,-2.3888,0;2.6039,-.5053,0;5.8443,-3.4038,0;.8761,2.5245,0;2.6262,2.5061,0;.9304,6.5287,0;.9415,7.5286,0;1.7687,4.0192,0;1.7798,5.0192,0;1.7576,3.0193,0;1.7908,6.0191,0;.0145,3.032,0;3.4979,2.9961,0;.0589,6.0383,0;.9526,8.5286,0;2.5983,-1.5053,0;6.7075,-3.9086,0;5.7443,10.233,0;5.7283,8.728,0;-.4326,-.2506,0;4.4525,10.9949,0;4.4181,7.9838,0;.8712,-.9993,0;2.7166,11.0157,0;-.4338,1.2576,0;3.9176,1.2517,0;1.4041,10.2795,0;3.9121,-.2598,0;3.6656,-3.6357,0;4.9784,-1.3911,0;4.9638,-4.3962,0;6.2777,-2.1498,0;2.6863,8.0046,0;.4415,7.5342,0;1.4415,7.5231,0;2.2687,4.0137,0;1.2687,4.0248,0;1.2798,5.0247,0;2.2797,5.0136,0;2.2266,6.2643,0;

Duplicates CHEMBL5193943

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193943.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193943.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193943.sdf

Formula	C₃₂H₂₃BrN₂O₄S
MW	611.51
InChIKey	WTBFWRMJKQRAPW-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.51
logP	6.6057
PSA	102.7
MR	163.639
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.52994
PM7_Total_Energy_ev	-6193.18795
PM7_Electronic_Energy_ev	-64480.28969
PM7_Dipole_Debye	3.04127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-1.847
PM7_COSMO_Area_square_ang	453.21
PM7_COSMO_Volue_cubic_ang	669.14
PM7_Electron_Affinity_ev	1.847
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	6.799
PM7_Global_Hardness_ev	3.3995
PM7_Global_Softness_ev	0.29416090601559053
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-0.849875
PM7_Electrophilicity_ev	4.04850158111487
OPENEYE_Name	~{N}-[2-[6-(4-bromophenyl)sulfanyl-1,3-dioxo-benzo[de]isoquinolin-2-yl]ethyl]-2-(2-naphthyloxy)acetamide
SMILES	c1ccc2cc(ccc2c1)OCC(=O)NCCN3C(=O)c4cccc5c4c(ccc5Sc6ccc(cc6)Br)C3=O
Canonical_SMILES	O=C(COc1ccc2c(c1)cccc2)NCCn1c(=O)c2cccc3c2c(c1=O)ccc3Sc1ccc(cc1)Br
InChI	1/C32H23BrN2O4S/c33-22-9-12-24(13-10-22)40-28-15-14-27-30-25(28)6-3-7-26(30)31(37)35(32(27)38)17-16-34-29(36)19-39-23-11-8-20-4-1-2-5-21(20)18-23/h1-15,18H,16-17,19H2,(H,34,36)/f/h34H
InChI_3D	1S/C32H23BrN2O4S/c33-22-9-12-24(13-10-22)40-28-15-14-27-30-25(28)6-3-7-26(30)31(37)35(32(27)38)17-16-34-29(36)19-39-23-11-8-20-4-1-2-5-21(20)18-23/h1-15,18H,16-17,19H2,(H,34,36)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,14,15,10,12,13,9,11,32,31,16,30,17,18,26,23,24,19,21,22,25,29,20,27,28,40,34,33,37,35,36,38,39/E:(9,10)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;d7;d9;;;d12;s13;;d4s7;d5s16s17;s6;s19;d8s20;s9d20;s10d16;s12d13;s11d19;s14d15;s21;s22;;s29;;s31;s27s28s31;s29s32;d27;d28;d29;s23s30;s24s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s30;s31;s31;s32;s32;s34;/rC:5.3088,9.9873,0;5.2974,8.9817,0;;4.4466,10.495,0;4.4238,8.4838,0;.8707,-.4993,0;2.7108,10.5158,0;0,1.0089,0;3.4848,1.0014,0;1.8342,10.0246,0;3.4805,-.0074,0;4.1004,-3.3888,0;4.9763,-1.8911,0;4.9681,-3.8963,0;5.844,-2.3986,0;2.6906,8.5046,0;3.5718,10.0071,0;3.5617,9.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;1.8241,9.0189,0;4.1089,-2.3888,0;2.6039,-.5053,0;5.8443,-3.4038,0;.8761,2.5245,0;2.6262,2.5061,0;.9304,6.5287,0;.9415,7.5286,0;1.7687,4.0192,0;1.7798,5.0192,0;1.7576,3.0193,0;1.7908,6.0191,0;.0145,3.032,0;3.4979,2.9961,0;.0589,6.0383,0;.9526,8.5286,0;2.5983,-1.5053,0;6.7075,-3.9086,0;5.7443,10.233,0;5.7283,8.728,0;-.4326,-.2506,0;4.4525,10.9949,0;4.4181,7.9838,0;.8712,-.9993,0;2.7166,11.0157,0;-.4338,1.2576,0;3.9176,1.2517,0;1.4041,10.2795,0;3.9121,-.2598,0;3.6656,-3.6357,0;4.9784,-1.3911,0;4.9638,-4.3962,0;6.2777,-2.1498,0;2.6863,8.0046,0;.4415,7.5342,0;1.4415,7.5231,0;2.2687,4.0137,0;1.2687,4.0248,0;1.2798,5.0247,0;2.2797,5.0136,0;2.2266,6.2643,0;
Duplicates	CHEMBL5193943
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193943.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193943.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193943.sdf