CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188207_p0 (2530163)

Formula C₃₄H₃₄BrClN₂O₇

MW 698.01

InChIKey YKEIYDYDPAMUPJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.5

logP 6.8867

PSA 108.37

MR 174.268

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.5231

PM7_Total_Energy_ev -7562.02225

PM7_Electronic_Energy_ev -75722.23922

PM7_Dipole_Debye 3.88072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 612.64

PM7_COSMO_Volue_cubic_ang 761.53

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.6318354319797566

OPENEYE_Name isopropyl (2~{S})-2-[[4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-chloro-2-(3-pyridylmethoxy)phenyl]methylamino]-3-hydroxy-propanoate

SMILES c1cc(c(c(c1)COc2cc(c(cc2Cl)CNC(C(=O)OC(C)C)CO)OCc3cccnc3)Br)c4ccc5c(c4)OCCO5

Canonical_SMILES OC[C@@H](C(=O)OC(C)C)NCc1cc(Cl)c(cc1OCc1cccnc1)OCc1cccc(c1Br)c1ccc2c(c1)OCCO2

InChI 1/C34H34BrClN2O7/c1-21(2)45-34(40)28(18-39)38-17-25-13-27(36)31(15-30(25)43-19-22-5-4-10-37-16-22)44-20-24-6-3-7-26(33(24)35)23-8-9-29-32(14-23)42-12-11-41-29/h3-10,13-16,21,28,38-39H,11-12,17-20H2,1-2H3

InChI_3D 1S/C34H34BrClN2O7/c1-21(2)45-34(40)28(18-39)38-17-25-13-27(36)31(15-30(25)43-19-22-5-4-10-37-16-22)44-20-24-6-3-7-26(33(24)35)23-8-9-29-32(14-23)42-12-11-41-29/h3-10,13-16,21,28,38-39H,11-12,17-20H2,1-2H3/t28-/m0/s1

AuxInfo 1/0/N:27,28,1,2,6,5,3,4,7,11,25,26,9,8,10,12,29,32,30,31,34,15,13,16,17,14,22,33,18,20,21,19,23,24,45,44,35,36,40,37,38,39,41,42,43/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;d4;;;;s2;;s4d8;s3s13;s6d12;d5;d9;s7;s8d18;d10s17;s10;s9d21;d14s16;;;s25;;;s17;s15;s16;;s24s32;s27s28;d11s12;s29s33;d24;s18s25;s19s26;s32;s20s30;s21s31;s24s34;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s36;s40;/rC:7.7988,3.4951,0;-.8675,.4975,0;7.8032,4.4951,0;7.8102,6.4992,0;6.9335,2.9938,0;;7.8191,7.5047,0;6.0742,6.5043,0;5.2,-.0087,0;3.4634,.9938,0;-.8675,1.5027,0;.8675,1.5027,0;6.9378,5.999,0;6.9334,4.999,0;.8675,.4975,0;6.0637,3.4977,0;4.3287,-.51,0;6.9468,8.0051,0;6.0737,7.5059,0;3.4648,-.0063,0;4.3347,1.4951,0;5.2074,.9964,0;6.0592,4.5028,0;4.685,-3.8771,0;6.0844,9.5136,0;5.2113,9.0145,0;4.047,-5.2413,0;2.3179,-4.2363,0;4.3258,-1.51,0;1.7328,-.0038,0;5.1984,2.9964,0;6.0521,-3.5151,0;5.1875,-3.0126,0;3.1825,-4.7388,0;0,2.0104,0;4.3229,-2.51,0;5.1825,-4.7446,0;6.9559,9.0078,0;5.2098,8.0096,0;6.9166,-4.0176,0;2.5981,-.505,0;4.3332,2.4951,0;3.685,-3.8742,0;6.0741,1.4951,0;5.1939,5.0041,0;8.2315,3.2445,0;-1.3001,.2469,0;8.2369,4.7439,0;8.2418,6.2467,0;6.9335,2.4938,0;0,-.5,0;8.2528,7.7534,0;5.6406,6.2554,0;5.6319,-.2606,0;3.0304,1.2438,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4069,9.8957,0;5.7644,9.8978,0;5.0418,9.4849,0;4.7187,8.9289,0;3.7958,-5.6736,0;4.2983,-4.809,0;4.4793,-5.4926,0;2.5692,-3.804,0;2.0666,-4.6686,0;1.8856,-3.985,0;3.8258,-1.5086,0;4.8258,-1.5115,0;1.4822,-.4364,0;1.9834,.4289,0;4.9478,3.429,0;5.4491,2.5638,0;5.8008,-3.9473,0;6.3033,-3.0828,0;5.4387,-2.5803,0;2.9312,-5.1711,0;3.8892,-2.7588,0;6.9152,-4.5176,0;

Duplicates CHEMBL5188207_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188207_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188207_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188207_p0.sdf

Formula	C₃₄H₃₄BrClN₂O₇
MW	698.01
InChIKey	YKEIYDYDPAMUPJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.5
logP	6.8867
PSA	108.37
MR	174.268
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.5231
PM7_Total_Energy_ev	-7562.02225
PM7_Electronic_Energy_ev	-75722.23922
PM7_Dipole_Debye	3.88072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	612.64
PM7_COSMO_Volue_cubic_ang	761.53
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.6318354319797566
OPENEYE_Name	isopropyl (2~{S})-2-[[4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-chloro-2-(3-pyridylmethoxy)phenyl]methylamino]-3-hydroxy-propanoate
SMILES	c1cc(c(c(c1)COc2cc(c(cc2Cl)CNC(C(=O)OC(C)C)CO)OCc3cccnc3)Br)c4ccc5c(c4)OCCO5
Canonical_SMILES	OC[C@@H](C(=O)OC(C)C)NCc1cc(Cl)c(cc1OCc1cccnc1)OCc1cccc(c1Br)c1ccc2c(c1)OCCO2
InChI	1/C34H34BrClN2O7/c1-21(2)45-34(40)28(18-39)38-17-25-13-27(36)31(15-30(25)43-19-22-5-4-10-37-16-22)44-20-24-6-3-7-26(33(24)35)23-8-9-29-32(14-23)42-12-11-41-29/h3-10,13-16,21,28,38-39H,11-12,17-20H2,1-2H3
InChI_3D	1S/C34H34BrClN2O7/c1-21(2)45-34(40)28(18-39)38-17-25-13-27(36)31(15-30(25)43-19-22-5-4-10-37-16-22)44-20-24-6-3-7-26(33(24)35)23-8-9-29-32(14-23)42-12-11-41-29/h3-10,13-16,21,28,38-39H,11-12,17-20H2,1-2H3/t28-/m0/s1
AuxInfo	1/0/N:27,28,1,2,6,5,3,4,7,11,25,26,9,8,10,12,29,32,30,31,34,15,13,16,17,14,22,33,18,20,21,19,23,24,45,44,35,36,40,37,38,39,41,42,43/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;d4;;;;s2;;s4d8;s3s13;s6d12;d5;d9;s7;s8d18;d10s17;s10;s9d21;d14s16;;;s25;;;s17;s15;s16;;s24s32;s27s28;d11s12;s29s33;d24;s18s25;s19s26;s32;s20s30;s21s31;s24s34;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s36;s40;/rC:7.7988,3.4951,0;-.8675,.4975,0;7.8032,4.4951,0;7.8102,6.4992,0;6.9335,2.9938,0;;7.8191,7.5047,0;6.0742,6.5043,0;5.2,-.0087,0;3.4634,.9938,0;-.8675,1.5027,0;.8675,1.5027,0;6.9378,5.999,0;6.9334,4.999,0;.8675,.4975,0;6.0637,3.4977,0;4.3287,-.51,0;6.9468,8.0051,0;6.0737,7.5059,0;3.4648,-.0063,0;4.3347,1.4951,0;5.2074,.9964,0;6.0592,4.5028,0;4.685,-3.8771,0;6.0844,9.5136,0;5.2113,9.0145,0;4.047,-5.2413,0;2.3179,-4.2363,0;4.3258,-1.51,0;1.7328,-.0038,0;5.1984,2.9964,0;6.0521,-3.5151,0;5.1875,-3.0126,0;3.1825,-4.7388,0;0,2.0104,0;4.3229,-2.51,0;5.1825,-4.7446,0;6.9559,9.0078,0;5.2098,8.0096,0;6.9166,-4.0176,0;2.5981,-.505,0;4.3332,2.4951,0;3.685,-3.8742,0;6.0741,1.4951,0;5.1939,5.0041,0;8.2315,3.2445,0;-1.3001,.2469,0;8.2369,4.7439,0;8.2418,6.2467,0;6.9335,2.4938,0;0,-.5,0;8.2528,7.7534,0;5.6406,6.2554,0;5.6319,-.2606,0;3.0304,1.2438,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4069,9.8957,0;5.7644,9.8978,0;5.0418,9.4849,0;4.7187,8.9289,0;3.7958,-5.6736,0;4.2983,-4.809,0;4.4793,-5.4926,0;2.5692,-3.804,0;2.0666,-4.6686,0;1.8856,-3.985,0;3.8258,-1.5086,0;4.8258,-1.5115,0;1.4822,-.4364,0;1.9834,.4289,0;4.9478,3.429,0;5.4491,2.5638,0;5.8008,-3.9473,0;6.3033,-3.0828,0;5.4387,-2.5803,0;2.9312,-5.1711,0;3.8892,-2.7588,0;6.9152,-4.5176,0;
Duplicates	CHEMBL5188207_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188207_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188207_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188207_p0.sdf