CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194613_p0 (2537234)

Formula C₃₅H₄₇BrN₉O₂PS

MW 768.75

InChIKey CTZOHGJOAQTKGJ-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.92

logP 6.5247

PSA 146.75

MR 219.346

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.62387

PM7_Total_Energy_ev -7773.22375

PM7_Electronic_Energy_ev -88216.96143

PM7_Dipole_Debye 4.71338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.081

PM7_LUMO_Energy_ev -1.684

PM7_COSMO_Area_square_ang 689.88

PM7_COSMO_Volue_cubic_ang 866.08

PM7_Electron_Affinity_ev 1.684

PM7_Ionization_Energy_ev 8.081

PM7_Energy_Gap_ev 6.397

PM7_Global_Hardness_ev 3.1985

PM7_Global_Softness_ev 0.3126465530717524

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -0.799625

PM7_Electrophilicity_ev 3.7265603017039237

OPENEYE_Name 5-bromo-~{N}4-(5-dimethylphosphorylquinoxalin-6-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-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)N6CCN(CC6)CCSC)CC)Br

Canonical_SMILES CSCCN1CCN(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)/f/h40-41H

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)

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:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOPSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8679,.5078,0;;-4.1047,-4.129,0;-5.8441,-5.1266,0;3.4735,.0022,0;3.4748,-1.0035,0;-.6423,-5.1343,0;-4.97,-3.6277,0;1.7358,0,0;1.7371,-1.0057,0;-5.8397,-4.1214,0;0,-1.0057,0;-4.1091,-5.1342,0;-4.9789,-5.6381,0;.8679,-1.5035,0;-.6437,-4.1292,0;-1.5118,-3.6329,0;-2.3771,-5.1368,0;-8.4466,-3.6009,0;-7.5703,-2.1035,0;-7.5791,-4.1086,0;-6.7028,-2.6112,0;-8.3797,-.1924,0;-10.0128,-.7778,0;-8.7188,.7537,0;-10.3519,.1684,0;-8.4379,-2.6009,0;-4.9578,-.8777,0;-5.8515,-7.1343,0;1.8676,-2.5038,0;-.1324,-2.5032,0;-11.0562,4.7042,0;-4.9622,-1.8777,0;-10.044,1.8802,0;-10.3814,2.8215,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.509,-5.643,0;-2.3785,-4.1317,0;-6.7027,-3.6163,0;-9.0283,-.9535,0;-9.7066,.9388,0;-1.5143,-1.8829,0;-3.2438,-5.6355,0;.8673,-3.5035,0;-4.9833,-6.6381,0;.8676,-2.5035,0;-10.7188,3.7629,0;.2209,-3.6268,0;.8679,1.0078,0;-.4337,.2487,0;-3.6709,-3.8803,0;-6.279,-5.3734,0;3.9064,.2523,0;3.9078,-1.2536,0;-.2082,-5.3824,0;-8.9384,-3.5102,0;-8.6209,-4.0696,0;-7.2471,-1.722,0;-7.8902,-1.7192,0;-7.9035,-4.4891,0;-7.2615,-4.4947,0;-6.2105,-2.6989,0;-6.5299,-2.142,0;-8.0609,-.5776,0;-7.9452,.055,0;-10.5055,-.8626,0;-10.0143,-1.2778,0;-8.2258,.8372,0;-8.7144,1.2537,0;-10.6729,.5517,0;-10.7856,-.0803,0;-8.9309,-2.6844,0;-5.4578,-.8755,0;-4.4578,-.88,0;-4.9556,-.3777,0;-6.0996,-6.7001,0;-5.6034,-7.5684,0;-6.2856,-7.3823,0;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;-10.5855,4.8729,0;-11.5269,4.5355,0;-11.2249,5.1749,0;-5.4622,-1.8755,0;-4.4622,-1.8799,0;-10.5147,1.7115,0;-9.5733,2.0489,0;-9.9107,2.9902,0;-10.8521,2.6528,0;-1.9477,-1.6335,0;-3.2446,-6.1355,0;

Duplicates CHEMBL5194613_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194613_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194613_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194613_p0.sdf

Formula	C₃₅H₄₇BrN₉O₂PS
MW	768.75
InChIKey	CTZOHGJOAQTKGJ-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.92
logP	6.5247
PSA	146.75
MR	219.346
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.62387
PM7_Total_Energy_ev	-7773.22375
PM7_Electronic_Energy_ev	-88216.96143
PM7_Dipole_Debye	4.71338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.081
PM7_LUMO_Energy_ev	-1.684
PM7_COSMO_Area_square_ang	689.88
PM7_COSMO_Volue_cubic_ang	866.08
PM7_Electron_Affinity_ev	1.684
PM7_Ionization_Energy_ev	8.081
PM7_Energy_Gap_ev	6.397
PM7_Global_Hardness_ev	3.1985
PM7_Global_Softness_ev	0.3126465530717524
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-0.799625
PM7_Electrophilicity_ev	3.7265603017039237
OPENEYE_Name	5-bromo-~{N}4-(5-dimethylphosphorylquinoxalin-6-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-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)N6CCN(CC6)CCSC)CC)Br
Canonical_SMILES	CSCCN1CCN(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)/f/h40-41H
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)
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:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOPSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8679,.5078,0;;-4.1047,-4.129,0;-5.8441,-5.1266,0;3.4735,.0022,0;3.4748,-1.0035,0;-.6423,-5.1343,0;-4.97,-3.6277,0;1.7358,0,0;1.7371,-1.0057,0;-5.8397,-4.1214,0;0,-1.0057,0;-4.1091,-5.1342,0;-4.9789,-5.6381,0;.8679,-1.5035,0;-.6437,-4.1292,0;-1.5118,-3.6329,0;-2.3771,-5.1368,0;-8.4466,-3.6009,0;-7.5703,-2.1035,0;-7.5791,-4.1086,0;-6.7028,-2.6112,0;-8.3797,-.1924,0;-10.0128,-.7778,0;-8.7188,.7537,0;-10.3519,.1684,0;-8.4379,-2.6009,0;-4.9578,-.8777,0;-5.8515,-7.1343,0;1.8676,-2.5038,0;-.1324,-2.5032,0;-11.0562,4.7042,0;-4.9622,-1.8777,0;-10.044,1.8802,0;-10.3814,2.8215,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.509,-5.643,0;-2.3785,-4.1317,0;-6.7027,-3.6163,0;-9.0283,-.9535,0;-9.7066,.9388,0;-1.5143,-1.8829,0;-3.2438,-5.6355,0;.8673,-3.5035,0;-4.9833,-6.6381,0;.8676,-2.5035,0;-10.7188,3.7629,0;.2209,-3.6268,0;.8679,1.0078,0;-.4337,.2487,0;-3.6709,-3.8803,0;-6.279,-5.3734,0;3.9064,.2523,0;3.9078,-1.2536,0;-.2082,-5.3824,0;-8.9384,-3.5102,0;-8.6209,-4.0696,0;-7.2471,-1.722,0;-7.8902,-1.7192,0;-7.9035,-4.4891,0;-7.2615,-4.4947,0;-6.2105,-2.6989,0;-6.5299,-2.142,0;-8.0609,-.5776,0;-7.9452,.055,0;-10.5055,-.8626,0;-10.0143,-1.2778,0;-8.2258,.8372,0;-8.7144,1.2537,0;-10.6729,.5517,0;-10.7856,-.0803,0;-8.9309,-2.6844,0;-5.4578,-.8755,0;-4.4578,-.88,0;-4.9556,-.3777,0;-6.0996,-6.7001,0;-5.6034,-7.5684,0;-6.2856,-7.3823,0;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;-10.5855,4.8729,0;-11.5269,4.5355,0;-11.2249,5.1749,0;-5.4622,-1.8755,0;-4.4622,-1.8799,0;-10.5147,1.7115,0;-9.5733,2.0489,0;-9.9107,2.9902,0;-10.8521,2.6528,0;-1.9477,-1.6335,0;-3.2446,-6.1355,0;
Duplicates	CHEMBL5194613_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194613_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194613_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194613_p0.sdf