CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199675_p0_t1 (2542663)

Formula C₃₅H₄₂Br₆N₅O₈

MW 1140.17

InChIKey XNRSLCLQCONGOM-RRMKLLFHNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 99

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 13

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 8.32

logP 8.0312

PSA 156.46

MR 230.838

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.42101

PM7_Total_Energy_ev -9483.89732

PM7_Electronic_Energy_ev -116902.20666

PM7_Dipole_Debye 10.74578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.95

PM7_LUMO_Energy_ev -3.388

PM7_COSMO_Area_square_ang 666.29

PM7_COSMO_Volue_cubic_ang 1033.68

PM7_Electron_Affinity_ev 3.388

PM7_Ionization_Energy_ev 10.95

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -7.169

PM7_Electronigativity_ev 7.169

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 6.7964243586352815

OPENEYE_Name 2-[3,5-dibromo-4-[3-[[2-[3,5-dibromo-4-[3-[[(5~{R})-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-3,7,9-triene-3-carbonyl]amino]propoxy]phenyl]ethyl-methyl-carbamoyl]amino]propoxy]phenyl]ethyl-methyl-ammonium

SMILES c1c(cc(c(c1Br)OCCCNC(=O)C2=C(C3(CC(=C(C(=CO3)Br)OC)Br)ON2)O)Br)CCN(C(=O)NCCCOc4c(cc(cc4Br)CC[NH2+]C)Br)C

Canonical_SMILES C[NH2+]CCc1cc(Br)c(c(c1)Br)OCCCNC(=O)N(CCc1cc(Br)c(c(c1)Br)OCCCNC(=O)C1=C(O)[C@@]2(ON1)OC=C(C(=C(C2)Br)OC)Br)C

InChI 1/C35H41Br6N5O8/c1-42-10-6-20-14-22(36)30(23(37)15-20)52-13-5-9-44-34(49)46(2)11-7-21-16-24(38)31(25(39)17-21)51-12-4-8-43-33(48)28-32(47)35(54-45-28)18-26(40)29(50-3)27(41)19-53-35/h14-17,19,42,45,47H,4-13,18H2,1-3H3,(H,43,48)(H,44,49)/p+1/fC35H42Br6N5O8/h42-44H/q+1

InChI_3D 1S/C35H41Br6N5O8/c1-42-10-6-20-14-22(36)30(23(37)15-20)52-13-5-9-44-34(49)46(2)11-7-21-16-24(38)31(25(39)17-21)51-12-4-8-43-33(48)28-32(47)35(54-45-28)18-26(40)29(50-3)27(41)19-53-35/h14-17,19,42,45,47H,4-13,18H2,1-3H3,(H,43,48)(H,44,49)/p+1/t35-/m1/s1

AuxInfo 1/1/N:24,23,25,28,29,27,26,31,32,33,30,34,35,3,4,1,2,21,13,6,5,11,12,9,10,18,15,16,14,8,7,17,19,20,22,51,52,49,50,54,53,40,37,38,36,39,45,41,42,48,46,47,43,44/E:(14,15)(16,17)(22,23)(24,25)(36,37)(38,39)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOBrBrBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d7;d2s7;s3d8;d4s8;;;d13s14;;d16;d14;s16;;s18;s17s21;;;;s5;s6;;;s26;s28;s29;s27;s28;s29;s16;s19s31;s20s32;s20s23s30;s24s33;d19;d20;s13s22;s22s36;s17;s7s34;s8s35;s14s25;s9;s10;s11;s12;s15;s18;s1;s2;s3;s4;s13;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s40;s40;s45;/rC:;-.8675,1.5027,0;-10.8933,3.9351,0;-9.3944,4.8092,0;-.8675,.4975,0;-10.3996,4.8048,0;.8675,1.5027,0;-9.3868,3.0742,0;.8675,.4975,0;0,2.0104,0;-10.392,3.0698,0;-8.8829,3.944,0;3.1281,9.5143,0;2.2789,11.1036,0;3.0862,10.5134,0;.8852,7.5027,0;1.6959,8.0881,0;1.3142,10.8404,0;.8823,6.5027,0;-4.3843,1.3494,0;.9185,9.922,0;1.3897,9.04,0;-2.8855,2.2176,0;-12.4199,8.2571,0;1.6995,12.7358,0;-2.3818,-.3797,0;-10.9047,5.6679,0;1.7409,4.0001,0;-6.8855,2.2118,0;-2.883,.4856,0;1.7438,5.0001,0;-5.8855,2.2133,0;-11.4097,6.531,0;1.7379,3.0001,0;-7.8855,2.2104,0;.0779,8.0928,0;1.7468,6.0001,0;-4.8855,2.2147,0;-3.3843,1.3509,0;-11.9148,7.3941,0;.0148,6.0052,0;-4.883,.4827,0;2.3731,8.8586,0;.3897,9.043,0;2.6461,7.7762,0;1.735,2.0001,0;-8.8855,2.2089,0;2.4604,12.087,0;1.7328,-.0038,0;0,3.0104,0;-10.8894,2.2023,0;-7.8829,3.9484,0;3.9682,10.9847,0;.6585,11.5954,0;0,-.5,0;-1.3012,1.7514,0;-11.3933,3.9329,0;-9.1476,5.2441,0;3.5873,9.3164,0;.541,9.5942,0;.5148,10.2171,0;-2.4522,1.9683,0;-3.3189,2.467,0;-2.6362,2.651,0;-12.8514,8.0046,0;-11.9883,8.5097,0;-12.6724,8.6887,0;1.3751,12.3554,0;2.0239,13.1163,0;1.319,13.0602,0;-2.8144,-.6303,0;-2.1311,-.8123,0;-11.3362,5.4154,0;-10.4731,5.9204,0;2.2409,3.9987,0;1.2409,4.0016,0;-6.8848,1.7118,0;-6.8863,2.7118,0;-3.3157,.235,0;-2.4504,.7362,0;2.2438,4.9987,0;1.2438,5.0016,0;-5.8863,2.7133,0;-5.8848,1.7133,0;-11.8413,6.2784,0;-10.9782,6.7835,0;2.2379,2.9987,0;1.2379,3.0016,0;-7.8848,1.7104,0;-7.8863,2.7104,0;-.3981,7.9397,0;2.1805,6.2488,0;-4.6362,2.6481,0;-11.4833,7.6466,0;-12.3463,7.1415,0;2.7486,7.2869,0;

Duplicates CHEMBL5199675_p0_t1;CHEMBL5199675_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199675_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199675_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199675_p0_t1.sdf

Formula	C₃₅H₄₂Br₆N₅O₈
MW	1140.17
InChIKey	XNRSLCLQCONGOM-RRMKLLFHNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	99
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	13
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	8.32
logP	8.0312
PSA	156.46
MR	230.838
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.42101
PM7_Total_Energy_ev	-9483.89732
PM7_Electronic_Energy_ev	-116902.20666
PM7_Dipole_Debye	10.74578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.95
PM7_LUMO_Energy_ev	-3.388
PM7_COSMO_Area_square_ang	666.29
PM7_COSMO_Volue_cubic_ang	1033.68
PM7_Electron_Affinity_ev	3.388
PM7_Ionization_Energy_ev	10.95
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-7.169
PM7_Electronigativity_ev	7.169
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	6.7964243586352815
OPENEYE_Name	2-[3,5-dibromo-4-[3-[[2-[3,5-dibromo-4-[3-[[(5~{R})-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-3,7,9-triene-3-carbonyl]amino]propoxy]phenyl]ethyl-methyl-carbamoyl]amino]propoxy]phenyl]ethyl-methyl-ammonium
SMILES	c1c(cc(c(c1Br)OCCCNC(=O)C2=C(C3(CC(=C(C(=CO3)Br)OC)Br)ON2)O)Br)CCN(C(=O)NCCCOc4c(cc(cc4Br)CC[NH2+]C)Br)C
Canonical_SMILES	C[NH2+]CCc1cc(Br)c(c(c1)Br)OCCCNC(=O)N(CCc1cc(Br)c(c(c1)Br)OCCCNC(=O)C1=C(O)[C@@]2(ON1)OC=C(C(=C(C2)Br)OC)Br)C
InChI	1/C35H41Br6N5O8/c1-42-10-6-20-14-22(36)30(23(37)15-20)52-13-5-9-44-34(49)46(2)11-7-21-16-24(38)31(25(39)17-21)51-12-4-8-43-33(48)28-32(47)35(54-45-28)18-26(40)29(50-3)27(41)19-53-35/h14-17,19,42,45,47H,4-13,18H2,1-3H3,(H,43,48)(H,44,49)/p+1/fC35H42Br6N5O8/h42-44H/q+1
InChI_3D	1S/C35H41Br6N5O8/c1-42-10-6-20-14-22(36)30(23(37)15-20)52-13-5-9-44-34(49)46(2)11-7-21-16-24(38)31(25(39)17-21)51-12-4-8-43-33(48)28-32(47)35(54-45-28)18-26(40)29(50-3)27(41)19-53-35/h14-17,19,42,45,47H,4-13,18H2,1-3H3,(H,43,48)(H,44,49)/p+1/t35-/m1/s1
AuxInfo	1/1/N:24,23,25,28,29,27,26,31,32,33,30,34,35,3,4,1,2,21,13,6,5,11,12,9,10,18,15,16,14,8,7,17,19,20,22,51,52,49,50,54,53,40,37,38,36,39,45,41,42,48,46,47,43,44/E:(14,15)(16,17)(22,23)(24,25)(36,37)(38,39)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOBrBrBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d7;d2s7;s3d8;d4s8;;;d13s14;;d16;d14;s16;;s18;s17s21;;;;s5;s6;;;s26;s28;s29;s27;s28;s29;s16;s19s31;s20s32;s20s23s30;s24s33;d19;d20;s13s22;s22s36;s17;s7s34;s8s35;s14s25;s9;s10;s11;s12;s15;s18;s1;s2;s3;s4;s13;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s40;s40;s45;/rC:;-.8675,1.5027,0;-10.8933,3.9351,0;-9.3944,4.8092,0;-.8675,.4975,0;-10.3996,4.8048,0;.8675,1.5027,0;-9.3868,3.0742,0;.8675,.4975,0;0,2.0104,0;-10.392,3.0698,0;-8.8829,3.944,0;3.1281,9.5143,0;2.2789,11.1036,0;3.0862,10.5134,0;.8852,7.5027,0;1.6959,8.0881,0;1.3142,10.8404,0;.8823,6.5027,0;-4.3843,1.3494,0;.9185,9.922,0;1.3897,9.04,0;-2.8855,2.2176,0;-12.4199,8.2571,0;1.6995,12.7358,0;-2.3818,-.3797,0;-10.9047,5.6679,0;1.7409,4.0001,0;-6.8855,2.2118,0;-2.883,.4856,0;1.7438,5.0001,0;-5.8855,2.2133,0;-11.4097,6.531,0;1.7379,3.0001,0;-7.8855,2.2104,0;.0779,8.0928,0;1.7468,6.0001,0;-4.8855,2.2147,0;-3.3843,1.3509,0;-11.9148,7.3941,0;.0148,6.0052,0;-4.883,.4827,0;2.3731,8.8586,0;.3897,9.043,0;2.6461,7.7762,0;1.735,2.0001,0;-8.8855,2.2089,0;2.4604,12.087,0;1.7328,-.0038,0;0,3.0104,0;-10.8894,2.2023,0;-7.8829,3.9484,0;3.9682,10.9847,0;.6585,11.5954,0;0,-.5,0;-1.3012,1.7514,0;-11.3933,3.9329,0;-9.1476,5.2441,0;3.5873,9.3164,0;.541,9.5942,0;.5148,10.2171,0;-2.4522,1.9683,0;-3.3189,2.467,0;-2.6362,2.651,0;-12.8514,8.0046,0;-11.9883,8.5097,0;-12.6724,8.6887,0;1.3751,12.3554,0;2.0239,13.1163,0;1.319,13.0602,0;-2.8144,-.6303,0;-2.1311,-.8123,0;-11.3362,5.4154,0;-10.4731,5.9204,0;2.2409,3.9987,0;1.2409,4.0016,0;-6.8848,1.7118,0;-6.8863,2.7118,0;-3.3157,.235,0;-2.4504,.7362,0;2.2438,4.9987,0;1.2438,5.0016,0;-5.8863,2.7133,0;-5.8848,1.7133,0;-11.8413,6.2784,0;-10.9782,6.7835,0;2.2379,2.9987,0;1.2379,3.0016,0;-7.8848,1.7104,0;-7.8863,2.7104,0;-.3981,7.9397,0;2.1805,6.2488,0;-4.6362,2.6481,0;-11.4833,7.6466,0;-12.3463,7.1415,0;2.7486,7.2869,0;
Duplicates	CHEMBL5199675_p0_t1;CHEMBL5199675_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199675_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199675_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199675_p0_t1.sdf