CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197332_s0_p0_t0 (2540199)

Formula C₄₆H₄₃BrN₆O₇S

MW 903.85

InChIKey YZJJGSDNAPEYJN-CBLWPEHYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 110

Rotat_Bonds 20

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.78

logP 8.21498

PSA 219.94

MR 241.964

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.50671

PM7_Total_Energy_ev -9814.38225

PM7_Electronic_Energy_ev -135773.53348

PM7_Dipole_Debye 6.52914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -2.253

PM7_COSMO_Area_square_ang 625.05

PM7_COSMO_Volue_cubic_ang 1026.16

PM7_Electron_Affinity_ev 2.253

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 6.362

PM7_Global_Hardness_ev 3.181

PM7_Global_Softness_ev 0.31436655139893116

PM7_Chemical_Potential_ev -5.434

PM7_Electronigativity_ev 5.434

PM7_Back_Donation_Energy_ev -0.79525

PM7_Electrophilicity_ev 4.641363722099968

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

SMILES C(#N)C1=C(c2ccc(c3c2c(ccc3)C1=O)Sc4ccc(cc4)Br)NCCC(=O)CCCCC(=O)NCCCCCNc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7

Canonical_SMILES N#CC1=C(NCCC(=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)/f/h50,52H

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)/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:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-12.1277,-8.0056,0;-16.4867,-7.4752,0;;-16.4717,-6.4716,0;-15.6191,-7.9901,0;.868,.5079,0;-13.847,-4.9896,0;0,-1.0058,0;-14.7167,-4.4784,0;-17.3081,-2.2195,0;-15.5731,-2.2306,0;-17.3016,-1.2143,0;-15.5667,-1.2255,0;-15.6001,-5.9814,0;-14.7346,-6.4925,0;-13.8648,-5.9925,0;-14.7365,-7.5015,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;-16.4438,-2.7226,0;-15.5922,-4.9781,0;-16.4309,-.7122,0;-12.9932,-7.5048,0;-12.9912,-6.4959,0;-13.8686,-8.0103,0;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;-11.2621,-8.5064,0;6.7536,-.2023,0;3.2858,-.5036,0;.8674,-2.5037,0;-12.1249,-5.9964,0;-4.3304,-5.5008,0;-13.8719,-9.0103,0;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;-16.455,-4.4725,0;-16.4245,.2878,0;-16.9231,-7.7193,0;-.4337,.2487,0;-16.9014,-6.2159,0;-15.6266,-8.4901,0;.868,1.0079,0;-13.4108,-4.7451,0;-.4327,-1.2564,0;-14.7135,-3.9784,0;-17.7423,-2.4674,0;-15.1421,-2.484,0;-17.7338,-.9628,0;-15.1313,-.9795,0;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;-12.1246,-5.4964,0;-4.3307,-6.0008,0;

Duplicates CHEMBL5197332_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197332_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197332_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197332_s0_p0_t0.sdf

Formula	C₄₆H₄₃BrN₆O₇S
MW	903.85
InChIKey	YZJJGSDNAPEYJN-CBLWPEHYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	110
Rotat_Bonds	20
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.78
logP	8.21498
PSA	219.94
MR	241.964
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.50671
PM7_Total_Energy_ev	-9814.38225
PM7_Electronic_Energy_ev	-135773.53348
PM7_Dipole_Debye	6.52914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-2.253
PM7_COSMO_Area_square_ang	625.05
PM7_COSMO_Volue_cubic_ang	1026.16
PM7_Electron_Affinity_ev	2.253
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	6.362
PM7_Global_Hardness_ev	3.181
PM7_Global_Softness_ev	0.31436655139893116
PM7_Chemical_Potential_ev	-5.434
PM7_Electronigativity_ev	5.434
PM7_Back_Donation_Energy_ev	-0.79525
PM7_Electrophilicity_ev	4.641363722099968
OPENEYE_Name	8-[[7-(4-bromophenyl)sulfanyl-2-cyano-3-oxo-phenalen-1-yl]amino]-~{N}-[5-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]pentyl]-6-oxo-octanamide
SMILES	C(#N)C1=C(c2ccc(c3c2c(ccc3)C1=O)Sc4ccc(cc4)Br)NCCC(=O)CCCCC(=O)NCCCCCNc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	N#CC1=C(NCCC(=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)/f/h50,52H
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)/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:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-12.1277,-8.0056,0;-16.4867,-7.4752,0;;-16.4717,-6.4716,0;-15.6191,-7.9901,0;.868,.5079,0;-13.847,-4.9896,0;0,-1.0058,0;-14.7167,-4.4784,0;-17.3081,-2.2195,0;-15.5731,-2.2306,0;-17.3016,-1.2143,0;-15.5667,-1.2255,0;-15.6001,-5.9814,0;-14.7346,-6.4925,0;-13.8648,-5.9925,0;-14.7365,-7.5015,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;-16.4438,-2.7226,0;-15.5922,-4.9781,0;-16.4309,-.7122,0;-12.9932,-7.5048,0;-12.9912,-6.4959,0;-13.8686,-8.0103,0;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;-11.2621,-8.5064,0;6.7536,-.2023,0;3.2858,-.5036,0;.8674,-2.5037,0;-12.1249,-5.9964,0;-4.3304,-5.5008,0;-13.8719,-9.0103,0;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;-16.455,-4.4725,0;-16.4245,.2878,0;-16.9231,-7.7193,0;-.4337,.2487,0;-16.9014,-6.2159,0;-15.6266,-8.4901,0;.868,1.0079,0;-13.4108,-4.7451,0;-.4327,-1.2564,0;-14.7135,-3.9784,0;-17.7423,-2.4674,0;-15.1421,-2.484,0;-17.7338,-.9628,0;-15.1313,-.9795,0;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;-12.1246,-5.4964,0;-4.3307,-6.0008,0;
Duplicates	CHEMBL5197332_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197332_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197332_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197332_s0_p0_t0.sdf