CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197332_s0_p7_t0 (2540200)

Formula C₄₆H₄₄BrN₆O₇S

MW 904.85

InChIKey YZJJGSDNAPEYJN-DGZQIBGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 105

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 111

Rotat_Bonds 20

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.44

logP 6.79788

PSA 224.52

MR 243.222

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.25525

PM7_Total_Energy_ev -9821.39149

PM7_Electronic_Energy_ev -140360.20577

PM7_Dipole_Debye 10.80873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.004

PM7_LUMO_Energy_ev -5.112

PM7_COSMO_Area_square_ang 599.57

PM7_COSMO_Volue_cubic_ang 1016.76

PM7_Electron_Affinity_ev 5.112

PM7_Ionization_Energy_ev 11.004

PM7_Energy_Gap_ev 5.892

PM7_Global_Hardness_ev 2.946

PM7_Global_Softness_ev 0.3394433129667346

PM7_Chemical_Potential_ev -8.058

PM7_Electronigativity_ev 8.058

PM7_Back_Donation_Energy_ev -0.7365

PM7_Electrophilicity_ev 11.020258655804481

OPENEYE_Name [7-(4-bromophenyl)sulfanyl-2-cyano-3-oxo-phenalen-1-yl]-[8-[5-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]pentylamino]-3,8-dioxo-octyl]ammonium

SMILES C(#N)C1=C(c2ccc(c3c2c(ccc3)C1=O)Sc4ccc(cc4)Br)[NH2+]CCC(=O)CCCCC(=O)NCCCCCNc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7

Canonical_SMILES N#CC1=C([NH2+]CCC(=O)CCCCC(=O)NCCCCCNc2cccc3c2C(=O)N(C3=O)[C@H]2CCC(=O)NC2=O)c2ccc(c3c2c(C1=O)ccc3)Sc1ccc(cc1)Br

InChI 1/C46H43BrN6O7S/c47-27-14-16-29(17-15-27)61-37-20-18-31-40-30(37)9-6-10-32(40)43(57)34(26-48)42(31)51-25-22-28(54)8-2-3-13-38(55)50-24-5-1-4-23-49-35-12-7-11-33-41(35)46(60)53(45(33)59)36-19-21-39(56)52-44(36)58/h6-7,9-12,14-18,20,36,49,51H,1-5,8,13,19,21-25H2,(H,50,55)(H,52,56,58)/p+1/fC46H44BrN6O7S/h50-52H/q+1

InChI_3D 1S/C46H43BrN6O7S/c47-27-14-16-29(17-15-27)61-37-20-18-31-40-30(37)9-6-10-32(40)43(57)34(26-48)42(31)51-25-22-28(54)8-2-3-13-38(55)50-24-5-1-4-23-49-35-12-7-11-33-41(35)46(60)53(45(33)59)36-19-21-39(56)52-44(36)58/h6-7,9-12,14-18,20,36,49,51H,1-5,8,13,19,21-25H2,(H,50,55)(H,52,56,58)/p+1/t36-/m0/s1

AuxInfo 1/1/N:41,39,40,42,43,2,3,36,4,5,6,8,38,12,13,10,11,7,34,9,33,37,45,46,44,1,23,31,21,14,16,17,18,24,20,35,22,32,29,15,19,25,26,30,27,28,61,47,50,52,51,48,49,58,59,56,53,57,54,55,60/E:(14,15)(16,17)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;s3;d7;;;d10;s11;s4;s14;s7d15;d5s15;s6;d18;d8s19;s10d11;s9d14;s12d13;s1;s16d24;s17s24;s18;s19;;;;;s29;s33;s30s34;s31;s31;s32;s36;s38s39;;s41;s41;s37;s42;s43;t1;s29s30;s27s28s35;s20s45;s25s44;s32s46;d26;d27;d28;d29;d30;d31;d32;s21s22;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s33;s33;s34;s34;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s48;s50;s51;s52;s51;/rC:-13.8663,-6.9986,0;-15.5865,-2.9584,0;;-14.7099,-2.4696,0;-15.5986,-3.9672,0;.868,.5079,0;-12.114,-4.0016,0;0,-1.0058,0;-12.1062,-2.9929,0;-11.4456,.3808,0;-10.5878,-1.1273,0;-10.5719,.8778,0;-9.7141,-.6303,0;-13.8495,-2.9793,0;-13.8594,-3.9844,0;-12.9915,-4.4877,0;-14.7341,-4.4872,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;-11.4492,-.6192,0;-12.9767,-2.4844,0;-9.7017,.3748,0;-13.8654,-5.9986,0;-12.9907,-5.4959,0;-14.7409,-5.4932,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-9.5277,-7.4978,0;-5.1962,-5.0003,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-8.6614,-6.9983,0;-10.3934,-6.9974,0;-6.0625,-5.4998,0;-7.7951,-6.4988,0;-6.9288,-5.9993,0;-1.7315,-4.0022,0;-.8652,-3.5027,0;-2.5978,-4.5017,0;-11.2592,-6.4969,0;.0011,-3.0032,0;-3.4641,-5.0013,0;-13.8673,-7.9986,0;6.7536,-.2023,0;3.2858,-.5036,0;.8674,-2.5037,0;-12.1249,-5.9964,0;-4.3304,-5.5008,0;-15.6085,-5.9904,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-9.5283,-8.4978,0;-5.1956,-4.0003,0;-12.9703,-1.4845,0;-8.8325,.8692,0;-16.0161,-2.7025,0;-.4337,.2487,0;-14.7033,-1.9696,0;-16.0354,-4.2107,0;.868,1.0079,0;-11.6842,-4.2571,0;-.4327,-1.2564,0;-11.6716,-2.7456,0;-11.8774,.633,0;-10.5917,-1.6273,0;-10.5702,1.3778,0;-9.2834,-.8843,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-8.4116,-7.4315,0;-8.9111,-6.5652,0;-10.1432,-6.5645,0;-10.6437,-7.4302,0;-6.3122,-5.0666,0;-5.8127,-5.9329,0;-7.5453,-6.932,0;-8.0448,-6.0657,0;-7.1785,-5.5662,0;-6.679,-6.4325,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-2.8475,-4.0686,0;-2.348,-4.9349,0;-11.0089,-6.064,0;-11.5094,-6.9297,0;.2509,-3.4364,0;-.2486,-2.5701,0;-3.7139,-4.5681,0;-3.2143,-5.4344,0;7.2238,-.3724,0;1.3003,-2.7539,0;-12.3752,-6.4292,0;-4.3307,-6.0008,0;-11.8747,-5.5635,0;

Duplicates CHEMBL5197332_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197332_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197332_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197332_s0_p7_t0.sdf

Formula	C₄₆H₄₄BrN₆O₇S
MW	904.85
InChIKey	YZJJGSDNAPEYJN-DGZQIBGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	105
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	111
Rotat_Bonds	20
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.44
logP	6.79788
PSA	224.52
MR	243.222
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.25525
PM7_Total_Energy_ev	-9821.39149
PM7_Electronic_Energy_ev	-140360.20577
PM7_Dipole_Debye	10.80873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.004
PM7_LUMO_Energy_ev	-5.112
PM7_COSMO_Area_square_ang	599.57
PM7_COSMO_Volue_cubic_ang	1016.76
PM7_Electron_Affinity_ev	5.112
PM7_Ionization_Energy_ev	11.004
PM7_Energy_Gap_ev	5.892
PM7_Global_Hardness_ev	2.946
PM7_Global_Softness_ev	0.3394433129667346
PM7_Chemical_Potential_ev	-8.058
PM7_Electronigativity_ev	8.058
PM7_Back_Donation_Energy_ev	-0.7365
PM7_Electrophilicity_ev	11.020258655804481
OPENEYE_Name	[7-(4-bromophenyl)sulfanyl-2-cyano-3-oxo-phenalen-1-yl]-[8-[5-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]pentylamino]-3,8-dioxo-octyl]ammonium
SMILES	C(#N)C1=C(c2ccc(c3c2c(ccc3)C1=O)Sc4ccc(cc4)Br)[NH2+]CCC(=O)CCCCC(=O)NCCCCCNc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	N#CC1=C([NH2+]CCC(=O)CCCCC(=O)NCCCCCNc2cccc3c2C(=O)N(C3=O)[C@H]2CCC(=O)NC2=O)c2ccc(c3c2c(C1=O)ccc3)Sc1ccc(cc1)Br
InChI	1/C46H43BrN6O7S/c47-27-14-16-29(17-15-27)61-37-20-18-31-40-30(37)9-6-10-32(40)43(57)34(26-48)42(31)51-25-22-28(54)8-2-3-13-38(55)50-24-5-1-4-23-49-35-12-7-11-33-41(35)46(60)53(45(33)59)36-19-21-39(56)52-44(36)58/h6-7,9-12,14-18,20,36,49,51H,1-5,8,13,19,21-25H2,(H,50,55)(H,52,56,58)/p+1/fC46H44BrN6O7S/h50-52H/q+1
InChI_3D	1S/C46H43BrN6O7S/c47-27-14-16-29(17-15-27)61-37-20-18-31-40-30(37)9-6-10-32(40)43(57)34(26-48)42(31)51-25-22-28(54)8-2-3-13-38(55)50-24-5-1-4-23-49-35-12-7-11-33-41(35)46(60)53(45(33)59)36-19-21-39(56)52-44(36)58/h6-7,9-12,14-18,20,36,49,51H,1-5,8,13,19,21-25H2,(H,50,55)(H,52,56,58)/p+1/t36-/m0/s1
AuxInfo	1/1/N:41,39,40,42,43,2,3,36,4,5,6,8,38,12,13,10,11,7,34,9,33,37,45,46,44,1,23,31,21,14,16,17,18,24,20,35,22,32,29,15,19,25,26,30,27,28,61,47,50,52,51,48,49,58,59,56,53,57,54,55,60/E:(14,15)(16,17)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;s3;d7;;;d10;s11;s4;s14;s7d15;d5s15;s6;d18;d8s19;s10d11;s9d14;s12d13;s1;s16d24;s17s24;s18;s19;;;;;s29;s33;s30s34;s31;s31;s32;s36;s38s39;;s41;s41;s37;s42;s43;t1;s29s30;s27s28s35;s20s45;s25s44;s32s46;d26;d27;d28;d29;d30;d31;d32;s21s22;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s33;s33;s34;s34;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s48;s50;s51;s52;s51;/rC:-13.8663,-6.9986,0;-15.5865,-2.9584,0;;-14.7099,-2.4696,0;-15.5986,-3.9672,0;.868,.5079,0;-12.114,-4.0016,0;0,-1.0058,0;-12.1062,-2.9929,0;-11.4456,.3808,0;-10.5878,-1.1273,0;-10.5719,.8778,0;-9.7141,-.6303,0;-13.8495,-2.9793,0;-13.8594,-3.9844,0;-12.9915,-4.4877,0;-14.7341,-4.4872,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;-11.4492,-.6192,0;-12.9767,-2.4844,0;-9.7017,.3748,0;-13.8654,-5.9986,0;-12.9907,-5.4959,0;-14.7409,-5.4932,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-9.5277,-7.4978,0;-5.1962,-5.0003,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-8.6614,-6.9983,0;-10.3934,-6.9974,0;-6.0625,-5.4998,0;-7.7951,-6.4988,0;-6.9288,-5.9993,0;-1.7315,-4.0022,0;-.8652,-3.5027,0;-2.5978,-4.5017,0;-11.2592,-6.4969,0;.0011,-3.0032,0;-3.4641,-5.0013,0;-13.8673,-7.9986,0;6.7536,-.2023,0;3.2858,-.5036,0;.8674,-2.5037,0;-12.1249,-5.9964,0;-4.3304,-5.5008,0;-15.6085,-5.9904,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-9.5283,-8.4978,0;-5.1956,-4.0003,0;-12.9703,-1.4845,0;-8.8325,.8692,0;-16.0161,-2.7025,0;-.4337,.2487,0;-14.7033,-1.9696,0;-16.0354,-4.2107,0;.868,1.0079,0;-11.6842,-4.2571,0;-.4327,-1.2564,0;-11.6716,-2.7456,0;-11.8774,.633,0;-10.5917,-1.6273,0;-10.5702,1.3778,0;-9.2834,-.8843,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-8.4116,-7.4315,0;-8.9111,-6.5652,0;-10.1432,-6.5645,0;-10.6437,-7.4302,0;-6.3122,-5.0666,0;-5.8127,-5.9329,0;-7.5453,-6.932,0;-8.0448,-6.0657,0;-7.1785,-5.5662,0;-6.679,-6.4325,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-2.8475,-4.0686,0;-2.348,-4.9349,0;-11.0089,-6.064,0;-11.5094,-6.9297,0;.2509,-3.4364,0;-.2486,-2.5701,0;-3.7139,-4.5681,0;-3.2143,-5.4344,0;7.2238,-.3724,0;1.3003,-2.7539,0;-12.3752,-6.4292,0;-4.3307,-6.0008,0;-11.8747,-5.5635,0;
Duplicates	CHEMBL5197332_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197332_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197332_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197332_s0_p7_t0.sdf