CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188207_p7 (2530164)

Formula C₃₄H₃₅BrClN₂O₇

MW 699.02

InChIKey YKEIYDYDPAMUPJ-NEESVSJVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.5

logP 5.4696

PSA 112.95

MR 175.525

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.15576

PM7_Total_Energy_ev -7569.79756

PM7_Electronic_Energy_ev -84010.86756

PM7_Dipole_Debye 13.98573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.699

PM7_LUMO_Energy_ev -3.627

PM7_COSMO_Area_square_ang 545.07

PM7_COSMO_Volue_cubic_ang 764.19

PM7_Electron_Affinity_ev 3.627

PM7_Ionization_Energy_ev 10.699

PM7_Energy_Gap_ev 7.072

PM7_Global_Hardness_ev 3.536

PM7_Global_Softness_ev 0.2828054298642534

PM7_Chemical_Potential_ev -7.163

PM7_Electronigativity_ev 7.163

PM7_Back_Donation_Energy_ev -0.884

PM7_Electrophilicity_ev 7.2551709558823525

OPENEYE_Name [4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-chloro-2-(3-pyridylmethoxy)phenyl]methyl-[(1~{S})-1-(hydroxymethyl)-2-isopropoxy-2-oxo-ethyl]ammonium

SMILES c1cc(c(c(c1)COc2cc(c(cc2Cl)C[NH2+]C(C(=O)OC(C)C)CO)OCc3cccnc3)Br)c4ccc5c(c4)OCCO5

Canonical_SMILES OC[C@@H](C(=O)OC(C)C)[NH2+]Cc1cc(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/p+1/fC34H35BrClN2O7/h38H/q+1

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/p+1/t28-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;5.32,-3.5129,0;6.0844,9.5136,0;5.2113,9.0145,0;6.8196,-3.6513,0;6.8254,-1.6513,0;4.3258,-1.51,0;1.7328,-.0038,0;5.1984,2.9964,0;4.3171,-4.51,0;4.32,-3.51,0;6.8225,-2.6513,0;0,2.0104,0;4.3229,-2.51,0;5.8175,-4.3804,0;6.9559,9.0078,0;5.2098,8.0096,0;4.3142,-5.51,0;2.5981,-.505,0;4.3332,2.4951,0;5.8225,-2.6484,0;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;7.3196,-3.6527,0;6.3196,-3.6498,0;6.8182,-4.1513,0;6.3254,-1.6498,0;7.3254,-1.6527,0;6.8269,-1.1513,0;4.8258,-1.5115,0;3.8258,-1.5086,0;1.4822,-.4364,0;1.9834,.4289,0;4.9478,3.429,0;5.4491,2.5638,0;4.8171,-4.5115,0;3.8171,-4.5086,0;3.82,-3.5086,0;7.3225,-2.6527,0;4.8229,-2.5115,0;4.7465,-5.7613,0;3.8229,-2.5086,0;

Duplicates CHEMBL5188207_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188207_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188207_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188207_p7.sdf

Formula	C₃₄H₃₅BrClN₂O₇
MW	699.02
InChIKey	YKEIYDYDPAMUPJ-NEESVSJVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.5
logP	5.4696
PSA	112.95
MR	175.525
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.15576
PM7_Total_Energy_ev	-7569.79756
PM7_Electronic_Energy_ev	-84010.86756
PM7_Dipole_Debye	13.98573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.699
PM7_LUMO_Energy_ev	-3.627
PM7_COSMO_Area_square_ang	545.07
PM7_COSMO_Volue_cubic_ang	764.19
PM7_Electron_Affinity_ev	3.627
PM7_Ionization_Energy_ev	10.699
PM7_Energy_Gap_ev	7.072
PM7_Global_Hardness_ev	3.536
PM7_Global_Softness_ev	0.2828054298642534
PM7_Chemical_Potential_ev	-7.163
PM7_Electronigativity_ev	7.163
PM7_Back_Donation_Energy_ev	-0.884
PM7_Electrophilicity_ev	7.2551709558823525
OPENEYE_Name	[4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-chloro-2-(3-pyridylmethoxy)phenyl]methyl-[(1~{S})-1-(hydroxymethyl)-2-isopropoxy-2-oxo-ethyl]ammonium
SMILES	c1cc(c(c(c1)COc2cc(c(cc2Cl)C[NH2+]C(C(=O)OC(C)C)CO)OCc3cccnc3)Br)c4ccc5c(c4)OCCO5
Canonical_SMILES	OC[C@@H](C(=O)OC(C)C)[NH2+]Cc1cc(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/p+1/fC34H35BrClN2O7/h38H/q+1
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/p+1/t28-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;5.32,-3.5129,0;6.0844,9.5136,0;5.2113,9.0145,0;6.8196,-3.6513,0;6.8254,-1.6513,0;4.3258,-1.51,0;1.7328,-.0038,0;5.1984,2.9964,0;4.3171,-4.51,0;4.32,-3.51,0;6.8225,-2.6513,0;0,2.0104,0;4.3229,-2.51,0;5.8175,-4.3804,0;6.9559,9.0078,0;5.2098,8.0096,0;4.3142,-5.51,0;2.5981,-.505,0;4.3332,2.4951,0;5.8225,-2.6484,0;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;7.3196,-3.6527,0;6.3196,-3.6498,0;6.8182,-4.1513,0;6.3254,-1.6498,0;7.3254,-1.6527,0;6.8269,-1.1513,0;4.8258,-1.5115,0;3.8258,-1.5086,0;1.4822,-.4364,0;1.9834,.4289,0;4.9478,3.429,0;5.4491,2.5638,0;4.8171,-4.5115,0;3.8171,-4.5086,0;3.82,-3.5086,0;7.3225,-2.6527,0;4.8229,-2.5115,0;4.7465,-5.7613,0;3.8229,-2.5086,0;
Duplicates	CHEMBL5188207_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188207_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188207_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188207_p7.sdf