CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106993_s0 (7426)

Formula C₃₃H₄₃N₃O₁₂

MW 673.72

InChIKey YMFKPQJFMJWDRV-BEYCBYFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 92

Rotat_Bonds 26

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 1.91

logP 3.9002

PSA 218.1

MR 173.102

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.54091

PM7_Total_Energy_ev -8737.88396

PM7_Electronic_Energy_ev -100506.10701

PM7_Dipole_Debye 4.78935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 584.98

PM7_COSMO_Volue_cubic_ang 821.04

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.676

PM7_Global_Hardness_ev 4.338

PM7_Global_Softness_ev 0.23052097740894423

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -1.0845

PM7_Electrophilicity_ev 2.496509451360074

OPENEYE_Name (2~{S})-2-[[4-[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-~{N}-oxalo-anilino]methyl]butanoic acid

SMILES c1cc(c(c(c1)OCCCCNC(=O)C(Cc2ccc(cc2)N(C(=O)C(=O)O)CC(C(=O)O)CC)NC(=O)OC(C)(C)C)C(=O)OC)O

Canonical_SMILES CC[C@H](C(=O)O)CN(C(=O)C(=O)O)c1ccc(cc1)C[C@@H](C(=O)NCCCCOc1cccc(c1C(=O)OC)O)NC(=O)OC(C)(C)C

InChI 1/C33H43N3O12/c1-6-21(29(40)41)19-36(28(39)30(42)43)22-14-12-20(13-15-22)18-23(35-32(45)48-33(2,3)4)27(38)34-16-7-8-17-47-25-11-9-10-24(37)26(25)31(44)46-5/h9-15,21,23,37H,6-8,16-19H2,1-5H3,(H,34,38)(H,35,45)(H,40,41)(H,42,43)/f/h34-35,40,42H

InChI_3D 1S/C33H43N3O12/c1-6-21(29(40)41)19-36(28(39)30(42)43)22-14-12-20(13-15-22)18-23(35-32(45)48-33(2,3)4)27(38)34-16-7-8-17-47-25-11-9-10-24(37)26(25)31(44)46-5/h9-15,21,23,37H,6-8,16-19H2,1-5H3,(H,34,38)(H,35,45)(H,40,41)(H,42,43)/t21-,23-/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,25,26,27,1,6,7,2,3,4,5,28,30,24,29,9,32,10,31,11,12,8,16,14,17,15,13,18,33,34,35,36,43,40,38,41,45,39,44,37,42,47,46,48/E:(2,3,4)(12,13)(14,15)(40,41)(42,43)/F:19,20,21,22,23,25,26,27,1,6,7,2,3,4,5,28,30,24,29,9,32,10,31,11,12,8,16,14,17,15,13,18,33,34,35,36,43,40,38,45,41,44,39,37,42,47,46,48/E:(2,3,4)(12,13)(14,15)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;;s14;;;;;;;;;s9;s19;;s26;s26;;s27;s16s24;s17s25s29;s20s21s22;s16s28;s18s31;s10s14s29;d13;d14;d15;d16;d17;d18;s11;s15;s17;s12s30;s13s23;s18s33;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s43;s44;s45;/rC:-.8675,.4975,0;-5.0532,7.523,0;-6.5557,8.3905,0;-4.5506,8.3936,0;-6.0531,9.2611,0;;-.8675,1.5027,0;.8675,1.5027,0;-6.0532,7.5259,0;-5.048,9.267,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-5.048,10.9991,0;-4.548,11.8651,0;-5.1962,5.0104,0;-1.548,10.133,0;-7.5622,4.6444,0;-2.548,8.133,0;-10.0622,3.7783,0;-9.0622,4.7783,0;-9.0622,2.7783,0;2.6054,3.4976,0;-6.9282,6.0104,0;-2.548,9.133,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-3.548,10.133,0;-.866,3.5104,0;-6.0622,5.5104,0;-2.548,10.133,0;-9.0622,3.7783,0;-4.3301,5.5104,0;-6.5622,4.6444,0;-4.548,10.133,0;2.5995,1.4976,0;-6.048,10.9991,0;-3.548,11.8651,0;-5.1962,4.0104,0;-1.048,9.267,0;-8.0622,5.5104,0;1.7328,-.0038,0;-5.048,12.7311,0;-1.048,10.9991,0;0,3.0104,0;1.7379,3.0001,0;-8.0622,3.7783,0;-1.3001,.2469,0;-4.8038,7.0897,0;-7.0557,8.3898,0;-4.0506,8.3921,0;-6.3044,9.6933,0;0,-.5,0;-1.3012,1.7514,0;-3.048,8.133,0;-2.048,8.133,0;-2.548,7.633,0;-10.0622,3.2783,0;-10.0622,4.2783,0;-10.5622,3.7783,0;-9.5622,4.7783,0;-8.5622,4.7783,0;-9.0622,5.2783,0;-8.5622,2.7783,0;-9.5622,2.7783,0;-9.0622,2.2783,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-7.1782,5.5774,0;-7.3612,6.2604,0;-2.048,9.133,0;-3.048,9.133,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.548,10.633,0;-3.548,9.633,0;-.616,3.9434,0;-1.116,3.0774,0;-5.8122,5.9434,0;-2.548,10.633,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-4.798,13.1641,0;-.548,10.9991,0;

Duplicates CHEMBL106993_s0;CHEMBL540187_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106993_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106993_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106993_s0.sdf

Formula	C₃₃H₄₃N₃O₁₂
MW	673.72
InChIKey	YMFKPQJFMJWDRV-BEYCBYFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	92
Rotat_Bonds	26
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	1.91
logP	3.9002
PSA	218.1
MR	173.102
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.54091
PM7_Total_Energy_ev	-8737.88396
PM7_Electronic_Energy_ev	-100506.10701
PM7_Dipole_Debye	4.78935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	584.98
PM7_COSMO_Volue_cubic_ang	821.04
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.676
PM7_Global_Hardness_ev	4.338
PM7_Global_Softness_ev	0.23052097740894423
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-1.0845
PM7_Electrophilicity_ev	2.496509451360074
OPENEYE_Name	(2~{S})-2-[[4-[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-~{N}-oxalo-anilino]methyl]butanoic acid
SMILES	c1cc(c(c(c1)OCCCCNC(=O)C(Cc2ccc(cc2)N(C(=O)C(=O)O)CC(C(=O)O)CC)NC(=O)OC(C)(C)C)C(=O)OC)O
Canonical_SMILES	CC[C@H](C(=O)O)CN(C(=O)C(=O)O)c1ccc(cc1)C[C@@H](C(=O)NCCCCOc1cccc(c1C(=O)OC)O)NC(=O)OC(C)(C)C
InChI	1/C33H43N3O12/c1-6-21(29(40)41)19-36(28(39)30(42)43)22-14-12-20(13-15-22)18-23(35-32(45)48-33(2,3)4)27(38)34-16-7-8-17-47-25-11-9-10-24(37)26(25)31(44)46-5/h9-15,21,23,37H,6-8,16-19H2,1-5H3,(H,34,38)(H,35,45)(H,40,41)(H,42,43)/f/h34-35,40,42H
InChI_3D	1S/C33H43N3O12/c1-6-21(29(40)41)19-36(28(39)30(42)43)22-14-12-20(13-15-22)18-23(35-32(45)48-33(2,3)4)27(38)34-16-7-8-17-47-25-11-9-10-24(37)26(25)31(44)46-5/h9-15,21,23,37H,6-8,16-19H2,1-5H3,(H,34,38)(H,35,45)(H,40,41)(H,42,43)/t21-,23-/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,25,26,27,1,6,7,2,3,4,5,28,30,24,29,9,32,10,31,11,12,8,16,14,17,15,13,18,33,34,35,36,43,40,38,41,45,39,44,37,42,47,46,48/E:(2,3,4)(12,13)(14,15)(40,41)(42,43)/F:19,20,21,22,23,25,26,27,1,6,7,2,3,4,5,28,30,24,29,9,32,10,31,11,12,8,16,14,17,15,13,18,33,34,35,36,43,40,38,45,41,44,39,37,42,47,46,48/E:(2,3,4)(12,13)(14,15)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;;s14;;;;;;;;;s9;s19;;s26;s26;;s27;s16s24;s17s25s29;s20s21s22;s16s28;s18s31;s10s14s29;d13;d14;d15;d16;d17;d18;s11;s15;s17;s12s30;s13s23;s18s33;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s43;s44;s45;/rC:-.8675,.4975,0;-5.0532,7.523,0;-6.5557,8.3905,0;-4.5506,8.3936,0;-6.0531,9.2611,0;;-.8675,1.5027,0;.8675,1.5027,0;-6.0532,7.5259,0;-5.048,9.267,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-5.048,10.9991,0;-4.548,11.8651,0;-5.1962,5.0104,0;-1.548,10.133,0;-7.5622,4.6444,0;-2.548,8.133,0;-10.0622,3.7783,0;-9.0622,4.7783,0;-9.0622,2.7783,0;2.6054,3.4976,0;-6.9282,6.0104,0;-2.548,9.133,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-3.548,10.133,0;-.866,3.5104,0;-6.0622,5.5104,0;-2.548,10.133,0;-9.0622,3.7783,0;-4.3301,5.5104,0;-6.5622,4.6444,0;-4.548,10.133,0;2.5995,1.4976,0;-6.048,10.9991,0;-3.548,11.8651,0;-5.1962,4.0104,0;-1.048,9.267,0;-8.0622,5.5104,0;1.7328,-.0038,0;-5.048,12.7311,0;-1.048,10.9991,0;0,3.0104,0;1.7379,3.0001,0;-8.0622,3.7783,0;-1.3001,.2469,0;-4.8038,7.0897,0;-7.0557,8.3898,0;-4.0506,8.3921,0;-6.3044,9.6933,0;0,-.5,0;-1.3012,1.7514,0;-3.048,8.133,0;-2.048,8.133,0;-2.548,7.633,0;-10.0622,3.2783,0;-10.0622,4.2783,0;-10.5622,3.7783,0;-9.5622,4.7783,0;-8.5622,4.7783,0;-9.0622,5.2783,0;-8.5622,2.7783,0;-9.5622,2.7783,0;-9.0622,2.2783,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-7.1782,5.5774,0;-7.3612,6.2604,0;-2.048,9.133,0;-3.048,9.133,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.548,10.633,0;-3.548,9.633,0;-.616,3.9434,0;-1.116,3.0774,0;-5.8122,5.9434,0;-2.548,10.633,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-4.798,13.1641,0;-.548,10.9991,0;
Duplicates	CHEMBL106993_s0;CHEMBL540187_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106993_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106993_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106993_s0.sdf