CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197001_p7 (2539851)

Formula C₂₇H₃₇ClN₃O₇

MW 551.06

InChIKey YHYCZFIGZSESIE-BPGGHYNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.94

logP 1.9991

PSA 161.83

MR 144.167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.94163

PM7_Total_Energy_ev -6703.22514

PM7_Electronic_Energy_ev -68734.10419

PM7_Dipole_Debye 9.82254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.481

PM7_LUMO_Energy_ev -3.112

PM7_COSMO_Area_square_ang 515.9

PM7_COSMO_Volue_cubic_ang 670.19

PM7_Electron_Affinity_ev 3.112

PM7_Ionization_Energy_ev 11.481

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -7.2965

PM7_Electronigativity_ev 7.2965

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 6.361442496116621

OPENEYE_Name [(1~{R},2~{S})-1-[2-(3-chlorophenoxy)ethyl]-2-hydroxy-3-[[(1~{S})-1-[[(1~{S})-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-3-oxo-propyl]ammonium

SMILES c1cc(cc(c1)Cl)OCCC(C(C(=O)NC(C(=O)NC(C(=O)OC)Cc2ccc(cc2)O)CC(C)C)O)[NH3+]

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CCOc1cccc(c1)Cl)[NH3+])O)CC(C)C

InChI 1/C27H36ClN3O7/c1-16(2)13-22(25(34)31-23(27(36)37-3)14-17-7-9-19(32)10-8-17)30-26(35)24(33)21(29)11-12-38-20-6-4-5-18(28)15-20/h4-10,15-16,21-24,32-33H,11-14,29H2,1-3H3,(H,30,35)(H,31,34)/p+1/fC27H37ClN3O7/h29-31H/q+1

InChI_3D 1S/C27H36ClN3O7/c1-16(2)13-22(25(34)31-23(27(36)37-3)14-17-7-9-19(32)10-8-17)30-26(35)24(33)21(29)11-12-38-20-6-4-5-18(28)15-20/h4-10,15-16,21-24,32-33H,11-14,29H2,1-3H3,(H,30,35)(H,31,34)/p+1/t21-,22+,23+,24+/m1/s1

AuxInfo 1/1/N:16,17,18,1,7,4,2,3,5,6,20,22,21,19,8,26,9,12,10,11,27,23,25,24,13,14,15,38,28,29,30,34,35,31,32,33,37,36/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;;;;;;s9;;;s20;s13s21;s14;s15s19;s16s17s21;s20s24;s27;s14s23;s13s25;d13;d14;d15;s10;s24;s11s22;s15s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s28;s29;s30;s34;s35;s28;/rC:-.8675,.4975,0;4.3157,-11.505,0;2.5807,-11.5025,0;;4.3142,-12.5102,0;2.5792,-12.5077,0;-.8675,1.5027,0;.8675,1.5027,0;3.4489,-11.0063,0;3.446,-13.0167,0;.8675,.4975,0;0,2.0104,0;2.5879,-7.505,0;1.7255,-5.0038,0;4.4518,-9.0077,0;4.5908,-5.5079,0;5.5894,-6.5094,0;5.953,-8.1439,0;3.4503,-10.0063,0;1.7299,-2.0038,0;3.5894,-6.5065,0;1.7313,-1.0038,0;2.5894,-6.505,0;1.727,-4.0038,0;3.4518,-9.0063,0;4.5894,-6.5079,0;1.7284,-3.0038,0;.7284,-3.0023,0;2.5908,-5.505,0;3.4532,-8.0063,0;1.7212,-8.0037,0;.8588,-5.5025,0;4.9505,-9.8745,0;3.4445,-14.0167,0;2.727,-4.0052,0;1.7328,-.0038,0;4.953,-8.1424,0;0,3.0104,0;-1.3001,.2469,0;4.7487,-11.255,0;2.1484,-11.2512,0;0,-.5,0;4.7476,-12.7596,0;2.1451,-12.7558,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0908,-5.5072,0;5.0908,-5.5086,0;4.5916,-5.0079,0;5.5901,-6.0094,0;5.5887,-7.0094,0;6.0894,-6.5101,0;5.9523,-8.6439,0;5.9538,-7.6439,0;6.453,-8.1446,0;2.9503,-10.0055,0;3.9503,-10.007,0;1.2299,-2.003,0;2.2299,-2.0045,0;3.5901,-6.0065,0;3.5887,-7.0065,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.0894,-6.5043,0;1.227,-4.003,0;2.9518,-9.0055,0;4.5887,-7.0079,0;2.2284,-3.0045,0;.7292,-2.5023,0;.7277,-3.5023,0;3.0242,-5.2556,0;3.8866,-7.7569,0;3.8772,-14.2673,0;2.9776,-3.5726,0;.2285,-3.0016,0;

Duplicates CHEMBL5197001_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197001_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197001_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197001_p7.sdf

Formula	C₂₇H₃₇ClN₃O₇
MW	551.06
InChIKey	YHYCZFIGZSESIE-BPGGHYNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.94
logP	1.9991
PSA	161.83
MR	144.167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.94163
PM7_Total_Energy_ev	-6703.22514
PM7_Electronic_Energy_ev	-68734.10419
PM7_Dipole_Debye	9.82254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.481
PM7_LUMO_Energy_ev	-3.112
PM7_COSMO_Area_square_ang	515.9
PM7_COSMO_Volue_cubic_ang	670.19
PM7_Electron_Affinity_ev	3.112
PM7_Ionization_Energy_ev	11.481
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-7.2965
PM7_Electronigativity_ev	7.2965
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	6.361442496116621
OPENEYE_Name	[(1~{R},2~{S})-1-[2-(3-chlorophenoxy)ethyl]-2-hydroxy-3-[[(1~{S})-1-[[(1~{S})-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-3-oxo-propyl]ammonium
SMILES	c1cc(cc(c1)Cl)OCCC(C(C(=O)NC(C(=O)NC(C(=O)OC)Cc2ccc(cc2)O)CC(C)C)O)[NH3+]
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CCOc1cccc(c1)Cl)[NH3+])O)CC(C)C
InChI	1/C27H36ClN3O7/c1-16(2)13-22(25(34)31-23(27(36)37-3)14-17-7-9-19(32)10-8-17)30-26(35)24(33)21(29)11-12-38-20-6-4-5-18(28)15-20/h4-10,15-16,21-24,32-33H,11-14,29H2,1-3H3,(H,30,35)(H,31,34)/p+1/fC27H37ClN3O7/h29-31H/q+1
InChI_3D	1S/C27H36ClN3O7/c1-16(2)13-22(25(34)31-23(27(36)37-3)14-17-7-9-19(32)10-8-17)30-26(35)24(33)21(29)11-12-38-20-6-4-5-18(28)15-20/h4-10,15-16,21-24,32-33H,11-14,29H2,1-3H3,(H,30,35)(H,31,34)/p+1/t21-,22+,23+,24+/m1/s1
AuxInfo	1/1/N:16,17,18,1,7,4,2,3,5,6,20,22,21,19,8,26,9,12,10,11,27,23,25,24,13,14,15,38,28,29,30,34,35,31,32,33,37,36/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;;;;;;s9;;;s20;s13s21;s14;s15s19;s16s17s21;s20s24;s27;s14s23;s13s25;d13;d14;d15;s10;s24;s11s22;s15s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s28;s29;s30;s34;s35;s28;/rC:-.8675,.4975,0;4.3157,-11.505,0;2.5807,-11.5025,0;;4.3142,-12.5102,0;2.5792,-12.5077,0;-.8675,1.5027,0;.8675,1.5027,0;3.4489,-11.0063,0;3.446,-13.0167,0;.8675,.4975,0;0,2.0104,0;2.5879,-7.505,0;1.7255,-5.0038,0;4.4518,-9.0077,0;4.5908,-5.5079,0;5.5894,-6.5094,0;5.953,-8.1439,0;3.4503,-10.0063,0;1.7299,-2.0038,0;3.5894,-6.5065,0;1.7313,-1.0038,0;2.5894,-6.505,0;1.727,-4.0038,0;3.4518,-9.0063,0;4.5894,-6.5079,0;1.7284,-3.0038,0;.7284,-3.0023,0;2.5908,-5.505,0;3.4532,-8.0063,0;1.7212,-8.0037,0;.8588,-5.5025,0;4.9505,-9.8745,0;3.4445,-14.0167,0;2.727,-4.0052,0;1.7328,-.0038,0;4.953,-8.1424,0;0,3.0104,0;-1.3001,.2469,0;4.7487,-11.255,0;2.1484,-11.2512,0;0,-.5,0;4.7476,-12.7596,0;2.1451,-12.7558,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0908,-5.5072,0;5.0908,-5.5086,0;4.5916,-5.0079,0;5.5901,-6.0094,0;5.5887,-7.0094,0;6.0894,-6.5101,0;5.9523,-8.6439,0;5.9538,-7.6439,0;6.453,-8.1446,0;2.9503,-10.0055,0;3.9503,-10.007,0;1.2299,-2.003,0;2.2299,-2.0045,0;3.5901,-6.0065,0;3.5887,-7.0065,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.0894,-6.5043,0;1.227,-4.003,0;2.9518,-9.0055,0;4.5887,-7.0079,0;2.2284,-3.0045,0;.7292,-2.5023,0;.7277,-3.5023,0;3.0242,-5.2556,0;3.8866,-7.7569,0;3.8772,-14.2673,0;2.9776,-3.5726,0;.2285,-3.0016,0;
Duplicates	CHEMBL5197001_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197001_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197001_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197001_p7.sdf