CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191414_t0 (2533733)

Formula C₃₁H₁₉Br₂N₇O₆S₂

MW 809.46

InChIKey UZGASXAASHFBGH-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.54

logP 10.4731

PSA 239.47

MR 189.995

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.30562

PM7_Total_Energy_ev -7928.29678

PM7_Electronic_Energy_ev -78265.43215

PM7_Dipole_Debye 10.05128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -2.408

PM7_COSMO_Area_square_ang 615.88

PM7_COSMO_Volue_cubic_ang 759.49

PM7_Electron_Affinity_ev 2.408

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 6.384

PM7_Global_Hardness_ev 3.192

PM7_Global_Softness_ev 0.3132832080200501

PM7_Chemical_Potential_ev -5.6

PM7_Electronigativity_ev 5.6

PM7_Back_Donation_Energy_ev -0.798

PM7_Electrophilicity_ev 4.912280701754386

OPENEYE_Name ~{N}-[5-[4-[bis(5-bromo-1~{H}-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2,4-dinitro-benzenesulfonamide

SMILES c1cc(ccc1c2nnc(s2)NS(=O)(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(c4c[nH]c5c4cc(cc5)Br)c6c[nH]c7c6cc(cc7)Br

Canonical_SMILES Brc1ccc2c(c1)c(c[nH]2)C(c1c[nH]c2c1cc(Br)cc2)c1ccc(cc1)c1nnc(s1)NS(=O)(=O)c1ccc(cc1[N](=O)O)[N](=O)O

InChI 1/C31H19Br2N7O6S2/c32-18-5-8-25-21(11-18)23(14-34-25)29(24-15-35-26-9-6-19(33)12-22(24)26)16-1-3-17(4-2-16)30-36-37-31(47-30)38-48(45,46)28-10-7-20(39(41)42)13-27(28)40(43)44/h1-15,29,34-35H,(H,37,38)/f/h38H

InChI_3D 1S/C31H21Br2N7O6S2/c32-18-5-8-25-21(11-18)23(14-34-25)29(24-15-35-26-9-6-19(33)12-22(24)26)16-1-3-17(4-2-16)30-36-37-31(47-30)38-48(45,46)28-10-7-20(39(41)42)13-27(28)40(43)44/h1-15,29,34-35H,(H,37,38)(H,41,42)(H,43,44)

AuxInfo 1/1/N:3,4,1,2,9,10,7,5,6,8,11,12,13,14,15,19,18,27,28,24,16,17,20,21,22,23,25,26,31,29,30,47,48,34,35,32,33,36,37,38,39,41,40,42,43,44,45,46/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)(18,19)(21,22)(23,24)(25,26)(32,33)(34,35)(41,42)(43,44)(45,46)/F:m/E:m/CRV:39.5,40.5,48.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+O-O-OOOOSSBrBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d7;d5;d6;;;;;;s11;s12;s1d2;s3d4;d14s16;d15s17;s5d16;s6d17;s7d13;s13;s8d25;s9d11;s10d12;s18;;s19s20s21;d29;d30s32;s14s22;s15s23;s30;s24;s25;s37;s38;d37;d38;;;s29s30;s26s36d43d44;s27;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s34;s35;s36;/rC:6.0697,-.1437,0;6.6058,-1.7938,0;5.1137,-.4543,0;5.6498,-2.1044,0;.868,1.5138,0;3.3713,-6.1919,0;13.9941,1.6611,0;12.9946,1.7681,0;0,1.0058,0;2.3705,-6.291,0;.868,-.4978,0;2.1891,-4.5644,0;13.8095,-.064,0;3.2858,.5023,0;4.733,-3.9526,0;1.736,-.0012,0;3.1832,-4.456,0;6.8109,-.815,0;4.8989,-1.4362,0;2.6938,-.3125,0;3.7752,-3.6413,0;1.736,1.0058,0;3.775,-5.2708,0;14.3965,.7456,0;12.81,.0429,0;12.3975,.9595,0;;1.7794,-5.4772,0;7.762,-.5061,0;9.0738,.4441,0;3.2345,-1.9769,0;8.5728,-1.094,0;9.3839,-.5065,0;2.6938,1.3169,0;4.7328,-4.9596,0;9.6631,1.2521,0;15.3908,.6393,0;12.2231,-.7667,0;15.7958,-.275,0;11.2285,-.6633,0;15.9801,1.4472,0;12.6309,-1.6798,0;10.7638,2.14,0;10.551,.1514,0;8.0734,.449,0;10.6574,1.1457,0;-.8653,-.5013,0;.7847,-5.5802,0;6.1744,.3452,0;6.9778,-2.1278,0;4.7431,-.1186,0;5.5472,-2.5937,0;.868,2.0138,0;3.6652,-6.5964,0;14.2893,2.0647,0;12.7934,2.2258,0;-.4337,1.2545,0;2.1657,-6.7472,0;.8677,-.9978,0;1.895,-4.16,0;14.0127,-.5209,0;3.7858,.5023,0;5.1376,-3.6587,0;2.759,-2.1314,0;2.8483,1.7924,0;5.1373,-5.2535,0;9.4606,1.7092,0;

Duplicates CHEMBL5191414_t0;CHEMBL5191414_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191414_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191414_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191414_t0.sdf

Formula	C₃₁H₁₉Br₂N₇O₆S₂
MW	809.46
InChIKey	UZGASXAASHFBGH-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.54
logP	10.4731
PSA	239.47
MR	189.995
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.30562
PM7_Total_Energy_ev	-7928.29678
PM7_Electronic_Energy_ev	-78265.43215
PM7_Dipole_Debye	10.05128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-2.408
PM7_COSMO_Area_square_ang	615.88
PM7_COSMO_Volue_cubic_ang	759.49
PM7_Electron_Affinity_ev	2.408
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	6.384
PM7_Global_Hardness_ev	3.192
PM7_Global_Softness_ev	0.3132832080200501
PM7_Chemical_Potential_ev	-5.6
PM7_Electronigativity_ev	5.6
PM7_Back_Donation_Energy_ev	-0.798
PM7_Electrophilicity_ev	4.912280701754386
OPENEYE_Name	~{N}-[5-[4-[bis(5-bromo-1~{H}-indol-3-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2,4-dinitro-benzenesulfonamide
SMILES	c1cc(ccc1c2nnc(s2)NS(=O)(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(c4c[nH]c5c4cc(cc5)Br)c6c[nH]c7c6cc(cc7)Br
Canonical_SMILES	Brc1ccc2c(c1)c(c[nH]2)C(c1c[nH]c2c1cc(Br)cc2)c1ccc(cc1)c1nnc(s1)NS(=O)(=O)c1ccc(cc1[N](=O)O)[N](=O)O
InChI	1/C31H19Br2N7O6S2/c32-18-5-8-25-21(11-18)23(14-34-25)29(24-15-35-26-9-6-19(33)12-22(24)26)16-1-3-17(4-2-16)30-36-37-31(47-30)38-48(45,46)28-10-7-20(39(41)42)13-27(28)40(43)44/h1-15,29,34-35H,(H,37,38)/f/h38H
InChI_3D	1S/C31H21Br2N7O6S2/c32-18-5-8-25-21(11-18)23(14-34-25)29(24-15-35-26-9-6-19(33)12-22(24)26)16-1-3-17(4-2-16)30-36-37-31(47-30)38-48(45,46)28-10-7-20(39(41)42)13-27(28)40(43)44/h1-15,29,34-35H,(H,37,38)(H,41,42)(H,43,44)
AuxInfo	1/1/N:3,4,1,2,9,10,7,5,6,8,11,12,13,14,15,19,18,27,28,24,16,17,20,21,22,23,25,26,31,29,30,47,48,34,35,32,33,36,37,38,39,41,40,42,43,44,45,46/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)(18,19)(21,22)(23,24)(25,26)(32,33)(34,35)(41,42)(43,44)(45,46)/F:m/E:m/CRV:39.5,40.5,48.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+O-O-OOOOSSBrBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d7;d5;d6;;;;;;s11;s12;s1d2;s3d4;d14s16;d15s17;s5d16;s6d17;s7d13;s13;s8d25;s9d11;s10d12;s18;;s19s20s21;d29;d30s32;s14s22;s15s23;s30;s24;s25;s37;s38;d37;d38;;;s29s30;s26s36d43d44;s27;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s34;s35;s36;/rC:6.0697,-.1437,0;6.6058,-1.7938,0;5.1137,-.4543,0;5.6498,-2.1044,0;.868,1.5138,0;3.3713,-6.1919,0;13.9941,1.6611,0;12.9946,1.7681,0;0,1.0058,0;2.3705,-6.291,0;.868,-.4978,0;2.1891,-4.5644,0;13.8095,-.064,0;3.2858,.5023,0;4.733,-3.9526,0;1.736,-.0012,0;3.1832,-4.456,0;6.8109,-.815,0;4.8989,-1.4362,0;2.6938,-.3125,0;3.7752,-3.6413,0;1.736,1.0058,0;3.775,-5.2708,0;14.3965,.7456,0;12.81,.0429,0;12.3975,.9595,0;;1.7794,-5.4772,0;7.762,-.5061,0;9.0738,.4441,0;3.2345,-1.9769,0;8.5728,-1.094,0;9.3839,-.5065,0;2.6938,1.3169,0;4.7328,-4.9596,0;9.6631,1.2521,0;15.3908,.6393,0;12.2231,-.7667,0;15.7958,-.275,0;11.2285,-.6633,0;15.9801,1.4472,0;12.6309,-1.6798,0;10.7638,2.14,0;10.551,.1514,0;8.0734,.449,0;10.6574,1.1457,0;-.8653,-.5013,0;.7847,-5.5802,0;6.1744,.3452,0;6.9778,-2.1278,0;4.7431,-.1186,0;5.5472,-2.5937,0;.868,2.0138,0;3.6652,-6.5964,0;14.2893,2.0647,0;12.7934,2.2258,0;-.4337,1.2545,0;2.1657,-6.7472,0;.8677,-.9978,0;1.895,-4.16,0;14.0127,-.5209,0;3.7858,.5023,0;5.1376,-3.6587,0;2.759,-2.1314,0;2.8483,1.7924,0;5.1373,-5.2535,0;9.4606,1.7092,0;
Duplicates	CHEMBL5191414_t0;CHEMBL5191414_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191414_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191414_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191414_t0.sdf