CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107729_s0 (8269)

Formula C₃₉H₄₇N₃O₁₃

MW 765.81

InChIKey UPBOZIZTMJKSPS-PKTCMLJPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 55

Number_Rings 3

Number_Bonds 104

Rotat_Bonds 28

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 16

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 3.28

logP 5.0403

PSA 236.12

MR 197.863

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.84119

PM7_Total_Energy_ev -9824.0539

PM7_Electronic_Energy_ev -120622.14961

PM7_Dipole_Debye 8.63221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 653.98

PM7_COSMO_Volue_cubic_ang 933.47

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 2.892443838108231

OPENEYE_Name 5-[(2~{S})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-2-[(1~{R})-1-carboxyethoxy]benzoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NCCCCOc2cccc(c2C(=O)OC)O)Cc3ccc(c(c3)C(=O)O)OC(C(=O)O)C)NC(=O)OC(C)(C)C

Canonical_SMILES COC(=O)c1c(OCCCCNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(c(c2)C(=O)O)O[C@@H](C(=O)O)C)cccc1O

InChI 1/C39H47N3O13/c1-23(35(46)47)54-30-17-16-25(20-26(30)36(48)49)22-27(33(44)40-18-9-10-19-53-31-15-11-14-29(43)32(31)37(50)52-5)41-34(45)28(21-24-12-7-6-8-13-24)42-38(51)55-39(2,3)4/h6-8,11-17,20,23,27-28,43H,9-10,18-19,21-22H2,1-5H3,(H,40,44)(H,41,45)(H,42,51)(H,46,47)(H,48,49)/f/h40-42,46,48H

InChI_3D 1S/C39H47N3O13/c1-23(35(46)47)54-30-17-16-25(20-26(30)36(48)49)22-27(33(44)40-18-9-10-19-53-31-15-11-14-29(43)32(31)37(50)52-5)41-34(45)28(21-24-12-7-6-8-13-24)42-38(51)55-39(2,3)4/h6-8,11-17,20,23,27-28,43H,9-10,18-19,21-22H2,1-5H3,(H,40,44)(H,41,45)(H,42,51)(H,46,47)(H,48,49)/t23-,27+,28+/m1/s1

AuxInfo 1/1/N:25,26,27,28,29,1,2,3,32,33,4,5,6,8,9,7,10,34,35,11,30,31,38,14,15,12,36,37,17,16,18,13,21,22,23,19,20,24,39,40,41,42,49,45,46,47,51,43,50,44,48,54,52,53,55/E:(2,3,4)(7,8)(12,13)(46,47)(48,49)/F:25,26,27,28,29,1,2,3,32,33,4,5,6,8,9,7,10,34,35,11,30,31,38,14,15,12,36,37,17,16,18,13,21,22,23,19,20,24,39,40,41,42,49,45,46,51,47,50,43,44,48,54,52,53,55/E:(2,3,4)(7,8)(12,13)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;s4;d7;;s11;;d5s6;s7d11;s10d12;s8d13;d9s13;s12;s13;;;;;;;;;;s14;s15;;s32;s32;s33;s21s31;s22s30;s23s25;s26s27s28;s21s34;s22s36;s24s37;d19;d20;d21;d22;d23;d24;s17;s19;s23;s18s35;s16s38;s20s29;s24s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s40;s41;s42;s49;s50;s51;/rC:;-.8675,.4975,0;.8675,.4975,0;.976,11.8816,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9975,4.0089,0;.9731,12.8816,0;.1055,11.379,0;-6.0027,4.0089,0;-4.9975,5.7439,0;-6.0027,5.7439,0;-.762,12.8816,0;0,2.0104,0;-4.5,4.8764,0;-6.5104,4.8764,0;.1085,13.3842,0;-.768,11.8764,0;-6.5001,6.6114,0;-1.6266,13.3841,0;-2.5,5.8764,0;-1,4.0104,0;-8.5104,3.1444,0;1.5,4.8764,0;-8.8764,4.5104,0;3.5,6.6085,0;2.134,6.2425,0;3.866,5.2425,0;-3.3586,13.3892,0;0,3.0104,0;-3.5,4.8764,0;-1.634,8.3764,0;-1.634,9.3764,0;-1.634,7.3764,0;-1.634,10.3764,0;-2.5,4.8764,0;0,4.0104,0;-8.0104,4.0104,0;3,5.7425,0;-1.634,6.3764,0;-1.5,4.8764,0;1,4.0104,0;-5.9976,7.476,0;-1.6236,14.3841,0;-3.366,6.3764,0;-1.5,3.1444,0;-9.5104,3.1444,0;1,5.7425,0;.11,14.3842,0;-7.5001,6.6144,0;-8.0104,2.2783,0;-1.634,11.3764,0;-7.5104,4.8764,0;-2.4941,12.8867,0;2.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.4094,11.6322,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7469,3.5763,0;1.4061,13.1316,0;.107,10.879,0;-6.2514,3.5752,0;-4.7469,6.1766,0;-9.1264,4.0774,0;-8.6264,4.9434,0;-9.3094,4.7604,0;3.933,6.3585,0;3.067,6.8585,0;3.75,7.0415,0;2.384,6.6755,0;1.884,5.8094,0;1.701,6.4925,0;3.616,4.8094,0;4.116,5.6755,0;4.299,4.9925,0;-3.6099,12.9569,0;-3.1073,13.8215,0;-3.7909,13.6405,0;-.5,3.0104,0;.5,3.0104,0;-3.5,4.3764,0;-3.5,5.3764,0;-2.134,8.3764,0;-1.134,8.3764,0;-2.134,9.3764,0;-1.134,9.3764,0;-2.134,7.3764,0;-1.134,7.3764,0;-2.134,10.3764,0;-1.134,10.3764,0;-2.5,4.3764,0;0,4.5104,0;-7.5774,3.7604,0;-1.201,6.1264,0;-1.25,5.3094,0;1.25,3.5774,0;-.3227,14.6348,0;-7.7489,7.0481,0;-8.2604,1.8453,0;

Duplicates CHEMBL107729_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107729_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107729_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107729_s0.sdf

Formula	C₃₉H₄₇N₃O₁₃
MW	765.81
InChIKey	UPBOZIZTMJKSPS-PKTCMLJPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	55
Number_Rings	3
Number_Bonds	104
Rotat_Bonds	28
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	16
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	3.28
logP	5.0403
PSA	236.12
MR	197.863
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.84119
PM7_Total_Energy_ev	-9824.0539
PM7_Electronic_Energy_ev	-120622.14961
PM7_Dipole_Debye	8.63221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	653.98
PM7_COSMO_Volue_cubic_ang	933.47
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	2.892443838108231
OPENEYE_Name	5-[(2~{S})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-2-[(1~{R})-1-carboxyethoxy]benzoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NCCCCOc2cccc(c2C(=O)OC)O)Cc3ccc(c(c3)C(=O)O)OC(C(=O)O)C)NC(=O)OC(C)(C)C
Canonical_SMILES	COC(=O)c1c(OCCCCNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(c(c2)C(=O)O)O[C@@H](C(=O)O)C)cccc1O
InChI	1/C39H47N3O13/c1-23(35(46)47)54-30-17-16-25(20-26(30)36(48)49)22-27(33(44)40-18-9-10-19-53-31-15-11-14-29(43)32(31)37(50)52-5)41-34(45)28(21-24-12-7-6-8-13-24)42-38(51)55-39(2,3)4/h6-8,11-17,20,23,27-28,43H,9-10,18-19,21-22H2,1-5H3,(H,40,44)(H,41,45)(H,42,51)(H,46,47)(H,48,49)/f/h40-42,46,48H
InChI_3D	1S/C39H47N3O13/c1-23(35(46)47)54-30-17-16-25(20-26(30)36(48)49)22-27(33(44)40-18-9-10-19-53-31-15-11-14-29(43)32(31)37(50)52-5)41-34(45)28(21-24-12-7-6-8-13-24)42-38(51)55-39(2,3)4/h6-8,11-17,20,23,27-28,43H,9-10,18-19,21-22H2,1-5H3,(H,40,44)(H,41,45)(H,42,51)(H,46,47)(H,48,49)/t23-,27+,28+/m1/s1
AuxInfo	1/1/N:25,26,27,28,29,1,2,3,32,33,4,5,6,8,9,7,10,34,35,11,30,31,38,14,15,12,36,37,17,16,18,13,21,22,23,19,20,24,39,40,41,42,49,45,46,47,51,43,50,44,48,54,52,53,55/E:(2,3,4)(7,8)(12,13)(46,47)(48,49)/F:25,26,27,28,29,1,2,3,32,33,4,5,6,8,9,7,10,34,35,11,30,31,38,14,15,12,36,37,17,16,18,13,21,22,23,19,20,24,39,40,41,42,49,45,46,51,47,50,43,44,48,54,52,53,55/E:(2,3,4)(7,8)(12,13)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;s4;d7;;s11;;d5s6;s7d11;s10d12;s8d13;d9s13;s12;s13;;;;;;;;;;s14;s15;;s32;s32;s33;s21s31;s22s30;s23s25;s26s27s28;s21s34;s22s36;s24s37;d19;d20;d21;d22;d23;d24;s17;s19;s23;s18s35;s16s38;s20s29;s24s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s40;s41;s42;s49;s50;s51;/rC:;-.8675,.4975,0;.8675,.4975,0;.976,11.8816,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9975,4.0089,0;.9731,12.8816,0;.1055,11.379,0;-6.0027,4.0089,0;-4.9975,5.7439,0;-6.0027,5.7439,0;-.762,12.8816,0;0,2.0104,0;-4.5,4.8764,0;-6.5104,4.8764,0;.1085,13.3842,0;-.768,11.8764,0;-6.5001,6.6114,0;-1.6266,13.3841,0;-2.5,5.8764,0;-1,4.0104,0;-8.5104,3.1444,0;1.5,4.8764,0;-8.8764,4.5104,0;3.5,6.6085,0;2.134,6.2425,0;3.866,5.2425,0;-3.3586,13.3892,0;0,3.0104,0;-3.5,4.8764,0;-1.634,8.3764,0;-1.634,9.3764,0;-1.634,7.3764,0;-1.634,10.3764,0;-2.5,4.8764,0;0,4.0104,0;-8.0104,4.0104,0;3,5.7425,0;-1.634,6.3764,0;-1.5,4.8764,0;1,4.0104,0;-5.9976,7.476,0;-1.6236,14.3841,0;-3.366,6.3764,0;-1.5,3.1444,0;-9.5104,3.1444,0;1,5.7425,0;.11,14.3842,0;-7.5001,6.6144,0;-8.0104,2.2783,0;-1.634,11.3764,0;-7.5104,4.8764,0;-2.4941,12.8867,0;2.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.4094,11.6322,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7469,3.5763,0;1.4061,13.1316,0;.107,10.879,0;-6.2514,3.5752,0;-4.7469,6.1766,0;-9.1264,4.0774,0;-8.6264,4.9434,0;-9.3094,4.7604,0;3.933,6.3585,0;3.067,6.8585,0;3.75,7.0415,0;2.384,6.6755,0;1.884,5.8094,0;1.701,6.4925,0;3.616,4.8094,0;4.116,5.6755,0;4.299,4.9925,0;-3.6099,12.9569,0;-3.1073,13.8215,0;-3.7909,13.6405,0;-.5,3.0104,0;.5,3.0104,0;-3.5,4.3764,0;-3.5,5.3764,0;-2.134,8.3764,0;-1.134,8.3764,0;-2.134,9.3764,0;-1.134,9.3764,0;-2.134,7.3764,0;-1.134,7.3764,0;-2.134,10.3764,0;-1.134,10.3764,0;-2.5,4.3764,0;0,4.5104,0;-7.5774,3.7604,0;-1.201,6.1264,0;-1.25,5.3094,0;1.25,3.5774,0;-.3227,14.6348,0;-7.7489,7.0481,0;-8.2604,1.8453,0;
Duplicates	CHEMBL107729_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107729_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107729_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107729_s0.sdf