CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194613_p7 (2537235)

Formula C₃₅H₄₈BrN₉O₂PS

MW 769.76

InChIKey CTZOHGJOAQTKGJ-KRELOKMENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 97

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.92

logP 6.7389

PSA 147.95

MR 220.309

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.11121

PM7_Total_Energy_ev -7780.49592

PM7_Electronic_Energy_ev -88515.50403

PM7_Dipole_Debye 46.15741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev -3.815

PM7_COSMO_Area_square_ang 693.16

PM7_COSMO_Volue_cubic_ang 875.57

PM7_Electron_Affinity_ev 3.815

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 5.778

PM7_Global_Hardness_ev 2.889

PM7_Global_Softness_ev 0.3461405330564209

PM7_Chemical_Potential_ev -6.704

PM7_Electronigativity_ev 6.704

PM7_Back_Donation_Energy_ev -0.72225

PM7_Electrophilicity_ev 7.7784035998615435

OPENEYE_Name 5-bromo-~{N}4-(5-dimethylphosphorylquinoxalin-6-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-4-ium-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine

SMILES c1cc(c(c2c1nccn2)P(=O)(C)C)Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC[NH+](CC6)CCSC)CC)Br

Canonical_SMILES CSCC[N@@H+]1CCN(CC1)C1CCN(CC1)c1cc(OC)c(cc1CC)Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)nccn2)Br

InChI 1/C35H47BrN9O2PS/c1-6-24-21-29(31(47-2)22-30(24)45-13-9-25(10-14-45)44-17-15-43(16-18-44)19-20-49-5)41-35-39-23-26(36)34(42-35)40-28-8-7-27-32(38-12-11-37-27)33(28)48(3,4)46/h7-8,11-12,21-23,25H,6,9-10,13-20H2,1-5H3,(H2,39,40,41,42)/p+1/fC35H48BrN9O2PS/h40-41,43H/q+1

InChI_3D 1S/C35H47BrN9O2PS/c1-6-24-21-29(31(47-2)22-30(24)45-13-9-25(10-14-45)44-17-15-43(16-18-44)19-20-49-5)41-35-39-23-26(36)34(42-35)40-28-8-7-27-32(38-12-11-37-27)33(28)48(3,4)46/h7-8,11-12,21-23,25H,6,9-10,13-20H2,1-5H3,(H2,39,40,41,42)/p+1

AuxInfo 1/1/N:28,29,30,31,32,33,1,2,19,20,5,6,21,22,25,26,23,24,34,35,3,4,7,8,27,16,9,12,13,11,14,10,15,17,18,49,36,37,38,43,44,39,42,41,40,45,46,47,48/E:(3,4)(9,10)(13,14)(15,16)(17,18)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOPSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;d3;s1;s9;d4s8;s2;s3;s4d13;s10d12;d7;s16;;;;s19;s20;;;s23;s24;s19s20;;;;;;s8s28;;s34;s5d9;s6d10;s7d18;d17s18;s11s21s22;s23s24s27;s25s26s34;s12s17;s13s18;;s14s29;s15s30s31d45;s32s35;s16;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s43;s44;s42;/rC:.8679,.5078,0;;-3.4557,-3.7531,0;-5.1951,-4.7506,0;3.4735,.0022,0;3.4748,-1.0035,0;.0067,-4.7584,0;-4.321,-3.2518,0;1.7358,0,0;1.7371,-1.0057,0;-5.1907,-3.7455,0;0,-1.0057,0;-3.4601,-4.7583,0;-4.3299,-5.2622,0;.8679,-1.5035,0;.0053,-3.7533,0;-.8628,-3.2569,0;-1.7281,-4.7609,0;-7.7977,-3.225,0;-6.9213,-1.7275,0;-6.9301,-3.7327,0;-6.0538,-2.2352,0;-7.7307,.1835,0;-9.3638,-.4018,0;-8.0698,1.1296,0;-9.7029,.5443,0;-7.7889,-2.225,0;-4.3088,-.5018,0;-5.2025,-6.7583,0;1.8676,-2.5038,0;-.1324,-2.5032,0;-7.4026,5.7671,0;-4.3133,-1.5018,0;-8.4479,2.9551,0;-8.0994,3.8924,0;2.6012,.5067,0;2.6038,-1.5046,0;-.86,-5.2671,0;-1.7295,-3.7558,0;-6.0538,-3.2404,0;-8.3793,-.5776,0;-9.0576,1.3147,0;-.8653,-1.5069,0;-2.5949,-5.2596,0;.8673,-3.5035,0;-4.3343,-6.2622,0;.8676,-2.5035,0;-7.751,4.8297,0;.8699,-3.2509,0;.8679,1.0078,0;-.4337,.2487,0;-3.0219,-3.5044,0;-5.63,-4.9974,0;3.9064,.2523,0;3.9078,-1.2536,0;.4408,-5.0065,0;-8.2894,-3.1343,0;-7.9719,-3.6936,0;-6.5981,-1.3461,0;-7.2412,-1.3432,0;-7.2545,-4.1132,0;-6.6125,-4.1188,0;-5.5616,-2.323,0;-5.8809,-1.7661,0;-7.4119,-.2017,0;-7.2962,.431,0;-9.8565,-.4867,0;-9.3653,-.9018,0;-7.5769,1.2131,0;-8.0655,1.6296,0;-10.0239,.9277,0;-10.1367,.2956,0;-8.2819,-2.3084,0;-4.8088,-.4996,0;-3.8088,-.504,0;-4.3066,-.0018,0;-5.4506,-6.3242,0;-4.9544,-7.1924,0;-5.6366,-7.0064,0;1.8677,-2.0038,0;1.8674,-3.0038,0;2.3676,-2.504,0;-.1326,-3.0032,0;-.1323,-2.0032,0;-.6324,-2.503,0;-6.9339,5.5928,0;-7.8712,5.9413,0;-7.2284,6.2357,0;-4.8133,-1.4996,0;-3.8133,-1.504,0;-8.9165,3.1293,0;-7.9792,2.7808,0;-7.6308,3.7182,0;-8.5681,4.0666,0;-1.2987,-1.2575,0;-2.5956,-5.7596,0;-9.4899,1.566,0;

Duplicates CHEMBL5194613_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194613_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194613_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194613_p7.sdf

Formula	C₃₅H₄₈BrN₉O₂PS
MW	769.76
InChIKey	CTZOHGJOAQTKGJ-KRELOKMENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	97
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.92
logP	6.7389
PSA	147.95
MR	220.309
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.11121
PM7_Total_Energy_ev	-7780.49592
PM7_Electronic_Energy_ev	-88515.50403
PM7_Dipole_Debye	46.15741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	-3.815
PM7_COSMO_Area_square_ang	693.16
PM7_COSMO_Volue_cubic_ang	875.57
PM7_Electron_Affinity_ev	3.815
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	5.778
PM7_Global_Hardness_ev	2.889
PM7_Global_Softness_ev	0.3461405330564209
PM7_Chemical_Potential_ev	-6.704
PM7_Electronigativity_ev	6.704
PM7_Back_Donation_Energy_ev	-0.72225
PM7_Electrophilicity_ev	7.7784035998615435
OPENEYE_Name	5-bromo-~{N}4-(5-dimethylphosphorylquinoxalin-6-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-4-ium-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(c(c2c1nccn2)P(=O)(C)C)Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC[NH+](CC6)CCSC)CC)Br
Canonical_SMILES	CSCC[N@@H+]1CCN(CC1)C1CCN(CC1)c1cc(OC)c(cc1CC)Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)nccn2)Br
InChI	1/C35H47BrN9O2PS/c1-6-24-21-29(31(47-2)22-30(24)45-13-9-25(10-14-45)44-17-15-43(16-18-44)19-20-49-5)41-35-39-23-26(36)34(42-35)40-28-8-7-27-32(38-12-11-37-27)33(28)48(3,4)46/h7-8,11-12,21-23,25H,6,9-10,13-20H2,1-5H3,(H2,39,40,41,42)/p+1/fC35H48BrN9O2PS/h40-41,43H/q+1
InChI_3D	1S/C35H47BrN9O2PS/c1-6-24-21-29(31(47-2)22-30(24)45-13-9-25(10-14-45)44-17-15-43(16-18-44)19-20-49-5)41-35-39-23-26(36)34(42-35)40-28-8-7-27-32(38-12-11-37-27)33(28)48(3,4)46/h7-8,11-12,21-23,25H,6,9-10,13-20H2,1-5H3,(H2,39,40,41,42)/p+1
AuxInfo	1/1/N:28,29,30,31,32,33,1,2,19,20,5,6,21,22,25,26,23,24,34,35,3,4,7,8,27,16,9,12,13,11,14,10,15,17,18,49,36,37,38,43,44,39,42,41,40,45,46,47,48/E:(3,4)(9,10)(13,14)(15,16)(17,18)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOPSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;d3;s1;s9;d4s8;s2;s3;s4d13;s10d12;d7;s16;;;;s19;s20;;;s23;s24;s19s20;;;;;;s8s28;;s34;s5d9;s6d10;s7d18;d17s18;s11s21s22;s23s24s27;s25s26s34;s12s17;s13s18;;s14s29;s15s30s31d45;s32s35;s16;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s43;s44;s42;/rC:.8679,.5078,0;;-3.4557,-3.7531,0;-5.1951,-4.7506,0;3.4735,.0022,0;3.4748,-1.0035,0;.0067,-4.7584,0;-4.321,-3.2518,0;1.7358,0,0;1.7371,-1.0057,0;-5.1907,-3.7455,0;0,-1.0057,0;-3.4601,-4.7583,0;-4.3299,-5.2622,0;.8679,-1.5035,0;.0053,-3.7533,0;-.8628,-3.2569,0;-1.7281,-4.7609,0;-7.7977,-3.225,0;-6.9213,-1.7275,0;-6.9301,-3.7327,0;-6.0538,-2.2352,0;-7.7307,.1835,0;-9.3638,-.4018,0;-8.0698,1.1296,0;-9.7029,.5443,0;-7.7889,-2.225,0;-4.3088,-.5018,0;-5.2025,-6.7583,0;1.8676,-2.5038,0;-.1324,-2.5032,0;-7.4026,5.7671,0;-4.3133,-1.5018,0;-8.4479,2.9551,0;-8.0994,3.8924,0;2.6012,.5067,0;2.6038,-1.5046,0;-.86,-5.2671,0;-1.7295,-3.7558,0;-6.0538,-3.2404,0;-8.3793,-.5776,0;-9.0576,1.3147,0;-.8653,-1.5069,0;-2.5949,-5.2596,0;.8673,-3.5035,0;-4.3343,-6.2622,0;.8676,-2.5035,0;-7.751,4.8297,0;.8699,-3.2509,0;.8679,1.0078,0;-.4337,.2487,0;-3.0219,-3.5044,0;-5.63,-4.9974,0;3.9064,.2523,0;3.9078,-1.2536,0;.4408,-5.0065,0;-8.2894,-3.1343,0;-7.9719,-3.6936,0;-6.5981,-1.3461,0;-7.2412,-1.3432,0;-7.2545,-4.1132,0;-6.6125,-4.1188,0;-5.5616,-2.323,0;-5.8809,-1.7661,0;-7.4119,-.2017,0;-7.2962,.431,0;-9.8565,-.4867,0;-9.3653,-.9018,0;-7.5769,1.2131,0;-8.0655,1.6296,0;-10.0239,.9277,0;-10.1367,.2956,0;-8.2819,-2.3084,0;-4.8088,-.4996,0;-3.8088,-.504,0;-4.3066,-.0018,0;-5.4506,-6.3242,0;-4.9544,-7.1924,0;-5.6366,-7.0064,0;1.8677,-2.0038,0;1.8674,-3.0038,0;2.3676,-2.504,0;-.1326,-3.0032,0;-.1323,-2.0032,0;-.6324,-2.503,0;-6.9339,5.5928,0;-7.8712,5.9413,0;-7.2284,6.2357,0;-4.8133,-1.4996,0;-3.8133,-1.504,0;-8.9165,3.1293,0;-7.9792,2.7808,0;-7.6308,3.7182,0;-8.5681,4.0666,0;-1.2987,-1.2575,0;-2.5956,-5.7596,0;-9.4899,1.566,0;
Duplicates	CHEMBL5194613_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194613_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194613_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194613_p7.sdf