CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199675_p0_t0 (2542662)

Formula C₃₅H₄₁Br₆N₅O₈

MW 1139.16

InChIKey UPLXNUMMBUPERK-MYFIFYGHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 9.17

logP 7.9978

PSA 152.21

MR 229.939

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.26739

PM7_Total_Energy_ev -9476.57595

PM7_Electronic_Energy_ev -119231.43652

PM7_Dipole_Debye 6.74078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 649.11

PM7_COSMO_Volue_cubic_ang 1039.51

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 3.2726450166934584

OPENEYE_Name (4~{R},5~{R})-7,9-dibromo-~{N}-[3-[2,6-dibromo-4-[2-[3-[2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy]propylcarbamoyl-methyl-amino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

SMILES c1c(cc(c(c1Br)OCCCNC(=O)N(C)CCc2cc(c(c(c2)Br)OCCCNC(=O)C3=NOC4(C3O)CC(=C(C(=CO4)Br)OC)Br)Br)Br)CCNC

Canonical_SMILES CNCCc1cc(Br)c(c(c1)Br)OCCCNC(=O)N(CCc1cc(Br)c(c(c1)Br)OCCCNC(=O)C1=NO[C@]2([C@@H]1O)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/h14-17,19,32,42,47H,4-13,18H2,1-3H3,(H,43,48)(H,44,49)/f/h43-44H

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/h14-17,19,32,42,47H,4-13,18H2,1-3H3,(H,43,48)(H,44,49)/t32-,35-/m1/s1

AuxInfo 1/1/N:23,24,25,28,29,26,27,32,33,30,31,34,35,1,2,3,4,20,13,5,6,11,12,9,10,16,15,17,14,8,7,21,18,19,22,51,52,49,50,54,53,39,37,38,36,40,45,41,42,48,46,47,43,44/E:(14,15)(16,17)(22,23)(24,25)(36,37)(38,39)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOBrBrBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s3d7;d4s7;s1d8;d2s8;;;d13s14;d14;;s17;;s16;s17;s20s21;;;;s5;s6;;;s26;s27;s28;s29;s28;s29;d17;s18s32;s19s33;s23s30;s19s24s31;d18;d19;s13s22;s22s36;s21;s7s34;s8s35;s14s25;s9;s10;s11;s12;s15;s16;s1;s2;s3;s4;s13;s20;s20;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;s37;s38;s39;s45;/rC:;-.8675,1.5027,0;6.085,8.4886,0;5.2242,9.9951,0;-.8675,.4975,0;5.2197,8.9899,0;6.9591,9.9874,0;.8675,1.5027,0;6.9547,8.9823,0;6.0939,10.499,0;.8675,.4975,0;0,2.0104,0;9.255,17.989,0;8.4128,19.582,0;9.2175,18.9883,0;7.447,19.3231,0;7.0033,15.9873,0;6.9959,14.9873,0;2.6143,6.4976,0;7.0472,18.4065,0;7.8166,16.5691,0;7.5146,17.5224,0;-3.4619,-2.0063,0;1.7527,8.0001,0;7.8406,21.2168,0;-1.7328,-.0038,0;4.3522,8.4924,0;7.8435,12.481,0;1.7409,4.0001,0;-2.5981,-.505,0;3.4847,7.995,0;7.8509,13.481,0;1.7438,5.0001,0;7.8362,11.481,0;1.7379,3.0001,0;6.1986,16.581,0;7.8582,14.481,0;1.7468,6.0001,0;-3.4634,-1.0063,0;2.6172,7.4976,0;6.1262,14.4937,0;3.4788,5.995,0;8.4971,17.3366,0;6.5146,17.5298,0;8.7331,16.9691,0;7.8288,10.4811,0;1.735,2.0001,0;8.5986,20.5646,0;7.8178,8.4772,0;6.0983,11.4989,0;1.7328,-.0038,0;0,3.0104,0;10.1016,19.4557,0;6.7946,20.081,0;0,-.5,0;-1.3012,1.7514,0;6.0828,7.9886,0;4.7915,10.2457,0;9.7133,17.7891,0;6.6682,18.0803,0;6.6448,18.7033,0;8.0634,16.1343,0;-3.9619,-2.007,0;-2.9619,-2.0055,0;-3.4612,-2.5063,0;1.5014,7.5678,0;2.004,8.4324,0;1.3204,8.2514,0;7.5145,20.8378,0;8.1667,21.5958,0;7.4615,21.5429,0;-1.9834,.4289,0;-1.4822,-.4364,0;4.601,8.0587,0;4.1035,8.9262,0;8.3435,12.4773,0;7.3435,12.4847,0;1.2409,4.0016,0;2.2409,3.9987,0;-2.8487,-.0724,0;-2.3475,-.9377,0;3.7335,7.5613,0;3.236,8.4288,0;7.3509,13.4847,0;8.3509,13.4773,0;1.2438,5.0016,0;2.2438,4.9987,0;8.3362,11.4774,0;7.3362,11.4847,0;2.2379,2.9987,0;1.2379,3.0016,0;8.2931,14.7278,0;1.3145,6.2514,0;-3.8968,-.7569,0;9.1354,16.6723,0;

Duplicates CHEMBL5199675_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199675_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199675_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199675_p0_t0.sdf

Formula	C₃₅H₄₁Br₆N₅O₈
MW	1139.16
InChIKey	UPLXNUMMBUPERK-MYFIFYGHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	9.17
logP	7.9978
PSA	152.21
MR	229.939
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.26739
PM7_Total_Energy_ev	-9476.57595
PM7_Electronic_Energy_ev	-119231.43652
PM7_Dipole_Debye	6.74078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	649.11
PM7_COSMO_Volue_cubic_ang	1039.51
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	3.2726450166934584
OPENEYE_Name	(4~{R},5~{R})-7,9-dibromo-~{N}-[3-[2,6-dibromo-4-[2-[3-[2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy]propylcarbamoyl-methyl-amino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
SMILES	c1c(cc(c(c1Br)OCCCNC(=O)N(C)CCc2cc(c(c(c2)Br)OCCCNC(=O)C3=NOC4(C3O)CC(=C(C(=CO4)Br)OC)Br)Br)Br)CCNC
Canonical_SMILES	CNCCc1cc(Br)c(c(c1)Br)OCCCNC(=O)N(CCc1cc(Br)c(c(c1)Br)OCCCNC(=O)C1=NO[C@]2([C@@H]1O)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/h14-17,19,32,42,47H,4-13,18H2,1-3H3,(H,43,48)(H,44,49)/f/h43-44H
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/h14-17,19,32,42,47H,4-13,18H2,1-3H3,(H,43,48)(H,44,49)/t32-,35-/m1/s1
AuxInfo	1/1/N:23,24,25,28,29,26,27,32,33,30,31,34,35,1,2,3,4,20,13,5,6,11,12,9,10,16,15,17,14,8,7,21,18,19,22,51,52,49,50,54,53,39,37,38,36,40,45,41,42,48,46,47,43,44/E:(14,15)(16,17)(22,23)(24,25)(36,37)(38,39)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOBrBrBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s3d7;d4s7;s1d8;d2s8;;;d13s14;d14;;s17;;s16;s17;s20s21;;;;s5;s6;;;s26;s27;s28;s29;s28;s29;d17;s18s32;s19s33;s23s30;s19s24s31;d18;d19;s13s22;s22s36;s21;s7s34;s8s35;s14s25;s9;s10;s11;s12;s15;s16;s1;s2;s3;s4;s13;s20;s20;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;s37;s38;s39;s45;/rC:;-.8675,1.5027,0;6.085,8.4886,0;5.2242,9.9951,0;-.8675,.4975,0;5.2197,8.9899,0;6.9591,9.9874,0;.8675,1.5027,0;6.9547,8.9823,0;6.0939,10.499,0;.8675,.4975,0;0,2.0104,0;9.255,17.989,0;8.4128,19.582,0;9.2175,18.9883,0;7.447,19.3231,0;7.0033,15.9873,0;6.9959,14.9873,0;2.6143,6.4976,0;7.0472,18.4065,0;7.8166,16.5691,0;7.5146,17.5224,0;-3.4619,-2.0063,0;1.7527,8.0001,0;7.8406,21.2168,0;-1.7328,-.0038,0;4.3522,8.4924,0;7.8435,12.481,0;1.7409,4.0001,0;-2.5981,-.505,0;3.4847,7.995,0;7.8509,13.481,0;1.7438,5.0001,0;7.8362,11.481,0;1.7379,3.0001,0;6.1986,16.581,0;7.8582,14.481,0;1.7468,6.0001,0;-3.4634,-1.0063,0;2.6172,7.4976,0;6.1262,14.4937,0;3.4788,5.995,0;8.4971,17.3366,0;6.5146,17.5298,0;8.7331,16.9691,0;7.8288,10.4811,0;1.735,2.0001,0;8.5986,20.5646,0;7.8178,8.4772,0;6.0983,11.4989,0;1.7328,-.0038,0;0,3.0104,0;10.1016,19.4557,0;6.7946,20.081,0;0,-.5,0;-1.3012,1.7514,0;6.0828,7.9886,0;4.7915,10.2457,0;9.7133,17.7891,0;6.6682,18.0803,0;6.6448,18.7033,0;8.0634,16.1343,0;-3.9619,-2.007,0;-2.9619,-2.0055,0;-3.4612,-2.5063,0;1.5014,7.5678,0;2.004,8.4324,0;1.3204,8.2514,0;7.5145,20.8378,0;8.1667,21.5958,0;7.4615,21.5429,0;-1.9834,.4289,0;-1.4822,-.4364,0;4.601,8.0587,0;4.1035,8.9262,0;8.3435,12.4773,0;7.3435,12.4847,0;1.2409,4.0016,0;2.2409,3.9987,0;-2.8487,-.0724,0;-2.3475,-.9377,0;3.7335,7.5613,0;3.236,8.4288,0;7.3509,13.4847,0;8.3509,13.4773,0;1.2438,5.0016,0;2.2438,4.9987,0;8.3362,11.4774,0;7.3362,11.4847,0;2.2379,2.9987,0;1.2379,3.0016,0;8.2931,14.7278,0;1.3145,6.2514,0;-3.8968,-.7569,0;9.1354,16.6723,0;
Duplicates	CHEMBL5199675_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199675_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199675_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199675_p0_t0.sdf