CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187159_p0 (2529055)

Formula C₃₂H₄₂ClN₇O₇

MW 672.18

InChIKey OWTHYRYJQYKYDQ-JVROETJUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.77

logP 1.4636

PSA 201.06

MR 175.881

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.89681

PM7_Total_Energy_ev -8137.11462

PM7_Electronic_Energy_ev -92352.51263

PM7_Dipole_Debye 1.93797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -0.107

PM7_COSMO_Area_square_ang 604.88

PM7_COSMO_Volue_cubic_ang 810.8

PM7_Electron_Affinity_ev 0.107

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 8.915

PM7_Global_Hardness_ev 4.4575

PM7_Global_Softness_ev 0.2243409983174425

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -1.114375

PM7_Electrophilicity_ev 2.337034240044868

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-2-(p-tolylmethylamino)ethyl]-2-[[(2~{S})-3-[(2-chloroacetyl)amino]-2-[(2-morpholinoacetyl)amino]propanoyl]amino]butanediamide

SMILES c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)C)NC(=O)C(CC(=O)N)NC(=O)C(CNC(=O)CCl)NC(=O)CN3CCOCC3

Canonical_SMILES ClCC(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1ccccc1)CC(=O)N)NC(=O)CN1CCOCC1

InChI 1/C32H42ClN7O7/c1-21-7-9-23(10-8-21)18-36-30(44)24(15-22-5-3-2-4-6-22)38-31(45)25(16-27(34)41)39-32(46)26(19-35-28(42)17-33)37-29(43)20-40-11-13-47-14-12-40/h2-10,24-26H,11-20H2,1H3,(H2,34,41)(H,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)/f/h35-39H,34H2

InChI_3D 1S/C32H42ClN7O7/c1-21-7-9-23(10-8-21)18-36-30(44)24(15-22-5-3-2-4-6-22)38-31(45)25(16-27(34)41)39-32(46)26(19-35-28(42)17-33)37-29(43)20-40-11-13-47-14-12-40/h2-10,24-26H,11-20H2,1H3,(H2,34,41)(H,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)/t24-,25-,26-/m0/s1

AuxInfo 1/1/N:23,1,2,3,4,5,6,7,8,9,19,20,21,22,24,26,28,25,29,27,10,11,12,30,31,32,13,15,14,16,17,18,47,34,36,35,37,38,39,33,40,42,41,43,44,45,46/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;;;;s19;s20;s10;s11;s12;s13;s14;s15;;s16s24;s17s26;s18s29;s19s20s27;s13;s16s25;s15s29;s14s32;s17s30;s18s31;d13;d14;d15;d16;d17;d18;s21s22;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s34;s35;s36;s37;s38;s39;/rC:-4.9985,-8.0079,0;-5.866,-7.5104,0;-4.131,-7.5104,0;-5.866,-6.5052,0;-4.131,-6.5052,0;-8.4731,-5.0052,0;-9.3406,-3.5027,0;-7.6025,-4.5026,0;-8.47,-3.0001,0;-9.3377,-4.5027,0;-4.9985,-5.9975,0;-7.5966,-3.4975,0;-2.4985,-1.1315,0;.8675,-2.4975,0;-.8645,-6.4975,0;-4.9985,-2.9975,0;-3.4985,-3.1315,0;-.9985,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-10.2037,-5.0027,0;-4.9985,-4.9975,0;-6.7306,-2.9975,0;-2.4985,-2.1315,0;.8675,-1.4975,0;-.8645,-7.4975,0;.0015,-4.9975,0;-4.9985,-3.9975,0;-2.4985,-3.1315,0;.0015,-3.9975,0;.8675,-.4975,0;-3.3646,-.6315,0;-5.8645,-2.4975,0;.0015,-5.9975,0;.0015,-2.9975,0;-3.9985,-3.9975,0;-1.4985,-3.1315,0;-1.6325,-.6315,0;1.7335,-2.9975,0;-1.7306,-5.9975,0;-4.1325,-2.4975,0;-3.9985,-2.2655,0;-1.4985,-4.8635,0;.8675,1.5129,0;-.8645,-8.4975,0;-4.9985,-8.5079,0;-6.2987,-7.761,0;-3.6984,-7.761,0;-6.2998,-6.2565,0;-3.6973,-6.2565,0;-8.4738,-5.5052,0;-9.7739,-3.2533,0;-7.1703,-4.7539,0;-8.4715,-2.5001,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-10.4537,-4.5697,0;-9.9537,-5.4357,0;-10.6367,-5.2527,0;-5.4985,-4.9975,0;-4.4985,-4.9975,0;-6.4806,-3.4305,0;-6.9806,-2.5645,0;-1.9985,-2.1315,0;-2.9985,-2.1315,0;.3675,-1.4975,0;1.3675,-1.4975,0;-1.3645,-7.4975,0;-.3645,-7.4975,0;-.4985,-4.9975,0;.5015,-4.9975,0;-5.4985,-3.9975,0;-2.4985,-3.6315,0;.5015,-3.9975,0;-3.7976,-.8815,0;-3.3646,-.1315,0;-5.8645,-1.9975,0;.4345,-6.2475,0;-.4315,-2.7475,0;-3.7485,-4.4305,0;-1.2485,-2.6985,0;

Duplicates CHEMBL5187159_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187159_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187159_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187159_p0.sdf

Formula	C₃₂H₄₂ClN₇O₇
MW	672.18
InChIKey	OWTHYRYJQYKYDQ-JVROETJUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.77
logP	1.4636
PSA	201.06
MR	175.881
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.89681
PM7_Total_Energy_ev	-8137.11462
PM7_Electronic_Energy_ev	-92352.51263
PM7_Dipole_Debye	1.93797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-0.107
PM7_COSMO_Area_square_ang	604.88
PM7_COSMO_Volue_cubic_ang	810.8
PM7_Electron_Affinity_ev	0.107
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	8.915
PM7_Global_Hardness_ev	4.4575
PM7_Global_Softness_ev	0.2243409983174425
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-1.114375
PM7_Electrophilicity_ev	2.337034240044868
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-2-(p-tolylmethylamino)ethyl]-2-[[(2~{S})-3-[(2-chloroacetyl)amino]-2-[(2-morpholinoacetyl)amino]propanoyl]amino]butanediamide
SMILES	c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)C)NC(=O)C(CC(=O)N)NC(=O)C(CNC(=O)CCl)NC(=O)CN3CCOCC3
Canonical_SMILES	ClCC(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1ccccc1)CC(=O)N)NC(=O)CN1CCOCC1
InChI	1/C32H42ClN7O7/c1-21-7-9-23(10-8-21)18-36-30(44)24(15-22-5-3-2-4-6-22)38-31(45)25(16-27(34)41)39-32(46)26(19-35-28(42)17-33)37-29(43)20-40-11-13-47-14-12-40/h2-10,24-26H,11-20H2,1H3,(H2,34,41)(H,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)/f/h35-39H,34H2
InChI_3D	1S/C32H42ClN7O7/c1-21-7-9-23(10-8-21)18-36-30(44)24(15-22-5-3-2-4-6-22)38-31(45)25(16-27(34)41)39-32(46)26(19-35-28(42)17-33)37-29(43)20-40-11-13-47-14-12-40/h2-10,24-26H,11-20H2,1H3,(H2,34,41)(H,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)/t24-,25-,26-/m0/s1
AuxInfo	1/1/N:23,1,2,3,4,5,6,7,8,9,19,20,21,22,24,26,28,25,29,27,10,11,12,30,31,32,13,15,14,16,17,18,47,34,36,35,37,38,39,33,40,42,41,43,44,45,46/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;;;;s19;s20;s10;s11;s12;s13;s14;s15;;s16s24;s17s26;s18s29;s19s20s27;s13;s16s25;s15s29;s14s32;s17s30;s18s31;d13;d14;d15;d16;d17;d18;s21s22;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s34;s35;s36;s37;s38;s39;/rC:-4.9985,-8.0079,0;-5.866,-7.5104,0;-4.131,-7.5104,0;-5.866,-6.5052,0;-4.131,-6.5052,0;-8.4731,-5.0052,0;-9.3406,-3.5027,0;-7.6025,-4.5026,0;-8.47,-3.0001,0;-9.3377,-4.5027,0;-4.9985,-5.9975,0;-7.5966,-3.4975,0;-2.4985,-1.1315,0;.8675,-2.4975,0;-.8645,-6.4975,0;-4.9985,-2.9975,0;-3.4985,-3.1315,0;-.9985,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-10.2037,-5.0027,0;-4.9985,-4.9975,0;-6.7306,-2.9975,0;-2.4985,-2.1315,0;.8675,-1.4975,0;-.8645,-7.4975,0;.0015,-4.9975,0;-4.9985,-3.9975,0;-2.4985,-3.1315,0;.0015,-3.9975,0;.8675,-.4975,0;-3.3646,-.6315,0;-5.8645,-2.4975,0;.0015,-5.9975,0;.0015,-2.9975,0;-3.9985,-3.9975,0;-1.4985,-3.1315,0;-1.6325,-.6315,0;1.7335,-2.9975,0;-1.7306,-5.9975,0;-4.1325,-2.4975,0;-3.9985,-2.2655,0;-1.4985,-4.8635,0;.8675,1.5129,0;-.8645,-8.4975,0;-4.9985,-8.5079,0;-6.2987,-7.761,0;-3.6984,-7.761,0;-6.2998,-6.2565,0;-3.6973,-6.2565,0;-8.4738,-5.5052,0;-9.7739,-3.2533,0;-7.1703,-4.7539,0;-8.4715,-2.5001,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-10.4537,-4.5697,0;-9.9537,-5.4357,0;-10.6367,-5.2527,0;-5.4985,-4.9975,0;-4.4985,-4.9975,0;-6.4806,-3.4305,0;-6.9806,-2.5645,0;-1.9985,-2.1315,0;-2.9985,-2.1315,0;.3675,-1.4975,0;1.3675,-1.4975,0;-1.3645,-7.4975,0;-.3645,-7.4975,0;-.4985,-4.9975,0;.5015,-4.9975,0;-5.4985,-3.9975,0;-2.4985,-3.6315,0;.5015,-3.9975,0;-3.7976,-.8815,0;-3.3646,-.1315,0;-5.8645,-1.9975,0;.4345,-6.2475,0;-.4315,-2.7475,0;-3.7485,-4.4305,0;-1.2485,-2.6985,0;
Duplicates	CHEMBL5187159_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187159_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187159_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187159_p0.sdf