CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198787_p7 (2541719)

Formula C₃₇H₄₈BrN₇O₃P

MW 749.71

InChIKey OGZBFWQHYPFVNR-KSQCSIMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 97

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 103

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.47

logP 7.2459

PSA 106.1

MR 216.417

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.11432

PM7_Total_Energy_ev -7772.59442

PM7_Electronic_Energy_ev -92004.41557

PM7_Dipole_Debye 49.65112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -3.874

PM7_COSMO_Area_square_ang 646.27

PM7_COSMO_Volue_cubic_ang 860.57

PM7_Electron_Affinity_ev 3.874

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 5.592

PM7_Global_Hardness_ev 2.796

PM7_Global_Softness_ev 0.35765379113018597

PM7_Chemical_Potential_ev -6.67

PM7_Electronigativity_ev 6.67

PM7_Back_Donation_Energy_ev -0.699

PM7_Electrophilicity_ev 7.955811874105866

OPENEYE_Name 5-bromo-~{N}4-(8-dimethylphosphoryl-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-7-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]phenyl]pyrimidine-2,4-diamine

SMILES c1cc2c3c(c1)COCc3cc(c2P(=O)(C)C)Nc4c(cnc(n4)Nc5cc(c(cc5OC)N6CCC(CC6)N7CC[NH+](CC7)C)CC)Br

Canonical_SMILES COc1cc(N2CCC(CC2)N2CC[N@H+](CC2)C)c(cc1Nc1ncc(c(n1)Nc1cc2COCc3c2c(c1P(=O)(C)C)ccc3)Br)CC

InChI 1/C37H47BrN7O3P/c1-6-24-18-30(33(47-3)20-32(24)45-12-10-27(11-13-45)44-16-14-43(2)15-17-44)41-37-39-21-29(38)36(42-37)40-31-19-26-23-48-22-25-8-7-9-28(34(25)26)35(31)49(4,5)46/h7-9,18-21,27H,6,10-17,22-23H2,1-5H3,(H2,39,40,41,42)/p+1/fC37H48BrN7O3P/h40-41,43H/q+1

InChI_3D 1S/C37H47BrN7O3P/c1-6-24-18-30(33(47-3)20-32(24)45-12-10-27(11-13-45)44-16-14-43(2)15-17-44)41-37-39-21-29(38)36(42-37)40-31-19-26-23-48-22-25-8-7-9-28(34(25)26)35(31)49(4,5)46/h7-9,18-21,27H,6,10-17,22-23H2,1-5H3,(H2,39,40,41,42)/p+1

AuxInfo 1/1/N:32,33,34,35,36,37,1,3,2,23,24,25,26,29,30,27,28,5,4,6,7,21,22,12,10,11,31,8,18,15,14,13,16,9,17,19,20,49,38,43,44,39,42,41,40,45,47,46,48/E:(4,5)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d8;d3s9;d4s9;d5;d6s12;s4;s5;s6d15;s8d14;d7;s18;;s10;s11;;;s23;s24;;;s27;s28;s23s24;;;;;;s12s32;s7d20;d19s20;s13s25s26;s27s28s31;s29s30s33;s14s19;s15s20;;s21s22;s16s34;s17s35s36d45;s18;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s43;s44;s42;/rC:-2.3778,-5.3929,0;-1.5129,-4.8836,0;-3.2543,-4.8934,0;-1.5225,-1.8694,0;4.1094,-.382,0;5.8502,.6131,0;0,1.0051,0;-1.5177,-3.8837,0;-2.39,-3.3841,0;-3.266,-3.8846,0;-2.3855,-2.3808,0;4.974,-.8845,0;5.8444,-.3921,0;-.6481,-2.3726,0;4.1153,.6232,0;4.9857,1.1258,0;-.6496,-3.3807,0;;.8674,-.4976,0;1.7348,1.0051,0;-4.1374,-3.3819,0;-3.2549,-1.8704,0;8.2189,-2.7922,0;9.0974,-1.296,0;7.3521,-2.2833,0;8.2305,-.7871,0;11.1602,-1.0686,0;11.4473,-2.7794,0;12.1515,-.9022,0;12.4386,-2.6131,0;9.0872,-2.296,0;3.9682,-1.8787,0;13.9289,-.3402,0;4.1285,2.6309,0;1.7321,-4.7556,0;.3661,-5.1217,0;4.9681,-1.8845,0;.8674,1.5126,0;1.7348,0,0;7.3535,-1.2781,0;10.813,-2.0064,0;12.7955,-1.6736,0;.8674,-1.4976,0;2.6023,1.5026,0;1.366,-3.3896,0;-4.1309,-2.371,0;4.9916,2.1258,0;.866,-4.2557,0;-.8653,-.5012,0;-2.3742,-5.8929,0;-1.0782,-5.1307,0;-3.6852,-5.1472,0;-1.5257,-1.3694,0;3.6753,-.6301,0;6.2854,.8593,0;-.4337,1.2538,0;-4.3093,-3.8514,0;-4.6294,-3.293,0;-3.5743,-1.4857,0;-2.9311,-1.4894,0;8.5383,-3.1769,0;7.8951,-3.1732,0;9.2723,-.8276,0;9.589,-1.3874,0;7.1786,-2.7522,0;6.86,-2.1948,0;7.9135,-.4005,0;8.5555,-.407,0;10.6684,-.9786,0;11.1639,-.5686,0;11.614,-3.2508,0;11.0118,-3.025,0;11.9834,-.4313,0;12.5856,-.6541,0;12.9299,-2.7059,0;12.4335,-3.1131,0;9.2552,-2.7669,0;3.9652,-2.3787,0;3.9711,-1.3787,0;3.4682,-1.8757,0;14.3098,-.664,0;13.5479,-.0164,0;14.2527,.0408,0;3.876,2.1993,0;4.381,3.0624,0;3.6969,2.8834,0;1.4821,-5.1887,0;1.9821,-4.3226,0;2.1651,-5.0056,0;.7991,-5.3717,0;-.067,-4.8717,0;.1161,-5.5547,0;4.9652,-2.3845,0;5.4681,-1.8874,0;1.3004,-1.7476,0;2.6037,2.0026,0;13.226,-1.928,0;

Duplicates CHEMBL5198787_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198787_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198787_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198787_p7.sdf

Formula	C₃₇H₄₈BrN₇O₃P
MW	749.71
InChIKey	OGZBFWQHYPFVNR-KSQCSIMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	97
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	103
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.47
logP	7.2459
PSA	106.1
MR	216.417
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.11432
PM7_Total_Energy_ev	-7772.59442
PM7_Electronic_Energy_ev	-92004.41557
PM7_Dipole_Debye	49.65112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-3.874
PM7_COSMO_Area_square_ang	646.27
PM7_COSMO_Volue_cubic_ang	860.57
PM7_Electron_Affinity_ev	3.874
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	5.592
PM7_Global_Hardness_ev	2.796
PM7_Global_Softness_ev	0.35765379113018597
PM7_Chemical_Potential_ev	-6.67
PM7_Electronigativity_ev	6.67
PM7_Back_Donation_Energy_ev	-0.699
PM7_Electrophilicity_ev	7.955811874105866
OPENEYE_Name	5-bromo-~{N}4-(8-dimethylphosphoryl-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-7-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c3c(c1)COCc3cc(c2P(=O)(C)C)Nc4c(cnc(n4)Nc5cc(c(cc5OC)N6CCC(CC6)N7CC[NH+](CC7)C)CC)Br
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CC[N@H+](CC2)C)c(cc1Nc1ncc(c(n1)Nc1cc2COCc3c2c(c1P(=O)(C)C)ccc3)Br)CC
InChI	1/C37H47BrN7O3P/c1-6-24-18-30(33(47-3)20-32(24)45-12-10-27(11-13-45)44-16-14-43(2)15-17-44)41-37-39-21-29(38)36(42-37)40-31-19-26-23-48-22-25-8-7-9-28(34(25)26)35(31)49(4,5)46/h7-9,18-21,27H,6,10-17,22-23H2,1-5H3,(H2,39,40,41,42)/p+1/fC37H48BrN7O3P/h40-41,43H/q+1
InChI_3D	1S/C37H47BrN7O3P/c1-6-24-18-30(33(47-3)20-32(24)45-12-10-27(11-13-45)44-16-14-43(2)15-17-44)41-37-39-21-29(38)36(42-37)40-31-19-26-23-48-22-25-8-7-9-28(34(25)26)35(31)49(4,5)46/h7-9,18-21,27H,6,10-17,22-23H2,1-5H3,(H2,39,40,41,42)/p+1
AuxInfo	1/1/N:32,33,34,35,36,37,1,3,2,23,24,25,26,29,30,27,28,5,4,6,7,21,22,12,10,11,31,8,18,15,14,13,16,9,17,19,20,49,38,43,44,39,42,41,40,45,47,46,48/E:(4,5)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d8;d3s9;d4s9;d5;d6s12;s4;s5;s6d15;s8d14;d7;s18;;s10;s11;;;s23;s24;;;s27;s28;s23s24;;;;;;s12s32;s7d20;d19s20;s13s25s26;s27s28s31;s29s30s33;s14s19;s15s20;;s21s22;s16s34;s17s35s36d45;s18;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s43;s44;s42;/rC:-2.3778,-5.3929,0;-1.5129,-4.8836,0;-3.2543,-4.8934,0;-1.5225,-1.8694,0;4.1094,-.382,0;5.8502,.6131,0;0,1.0051,0;-1.5177,-3.8837,0;-2.39,-3.3841,0;-3.266,-3.8846,0;-2.3855,-2.3808,0;4.974,-.8845,0;5.8444,-.3921,0;-.6481,-2.3726,0;4.1153,.6232,0;4.9857,1.1258,0;-.6496,-3.3807,0;;.8674,-.4976,0;1.7348,1.0051,0;-4.1374,-3.3819,0;-3.2549,-1.8704,0;8.2189,-2.7922,0;9.0974,-1.296,0;7.3521,-2.2833,0;8.2305,-.7871,0;11.1602,-1.0686,0;11.4473,-2.7794,0;12.1515,-.9022,0;12.4386,-2.6131,0;9.0872,-2.296,0;3.9682,-1.8787,0;13.9289,-.3402,0;4.1285,2.6309,0;1.7321,-4.7556,0;.3661,-5.1217,0;4.9681,-1.8845,0;.8674,1.5126,0;1.7348,0,0;7.3535,-1.2781,0;10.813,-2.0064,0;12.7955,-1.6736,0;.8674,-1.4976,0;2.6023,1.5026,0;1.366,-3.3896,0;-4.1309,-2.371,0;4.9916,2.1258,0;.866,-4.2557,0;-.8653,-.5012,0;-2.3742,-5.8929,0;-1.0782,-5.1307,0;-3.6852,-5.1472,0;-1.5257,-1.3694,0;3.6753,-.6301,0;6.2854,.8593,0;-.4337,1.2538,0;-4.3093,-3.8514,0;-4.6294,-3.293,0;-3.5743,-1.4857,0;-2.9311,-1.4894,0;8.5383,-3.1769,0;7.8951,-3.1732,0;9.2723,-.8276,0;9.589,-1.3874,0;7.1786,-2.7522,0;6.86,-2.1948,0;7.9135,-.4005,0;8.5555,-.407,0;10.6684,-.9786,0;11.1639,-.5686,0;11.614,-3.2508,0;11.0118,-3.025,0;11.9834,-.4313,0;12.5856,-.6541,0;12.9299,-2.7059,0;12.4335,-3.1131,0;9.2552,-2.7669,0;3.9652,-2.3787,0;3.9711,-1.3787,0;3.4682,-1.8757,0;14.3098,-.664,0;13.5479,-.0164,0;14.2527,.0408,0;3.876,2.1993,0;4.381,3.0624,0;3.6969,2.8834,0;1.4821,-5.1887,0;1.9821,-4.3226,0;2.1651,-5.0056,0;.7991,-5.3717,0;-.067,-4.8717,0;.1161,-5.5547,0;4.9652,-2.3845,0;5.4681,-1.8874,0;1.3004,-1.7476,0;2.6037,2.0026,0;13.226,-1.928,0;
Duplicates	CHEMBL5198787_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198787_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198787_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198787_p7.sdf