CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106297_s0 (6620)

Formula C₃₀H₃₈N₂O₁₂

MW 618.64

InChIKey MSBXLJNHWCDEEW-GTLGAMIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 23

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 14

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.25

logP 3.9219

PSA 207.02

MR 155.953

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.66725

PM7_Total_Energy_ev -8115.70131

PM7_Electronic_Energy_ev -83124.45851

PM7_Dipole_Debye 1.1818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 574.3

PM7_COSMO_Volue_cubic_ang 742.8

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 3.177850453893932

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

SMILES c1cc(c(c(c1)OCCCCNC(=O)C(Cc2ccc(c(c2)C(=O)O)OC(C(=O)O)C)NC(=O)OC(C)(C)C)C(=O)OC)O

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

InChI 1/C30H38N2O12/c1-17(26(35)36)43-22-12-11-18(15-19(22)27(37)38)16-20(32-29(40)44-30(2,3)4)25(34)31-13-6-7-14-42-23-10-8-9-21(33)24(23)28(39)41-5/h8-12,15,17,20,33H,6-7,13-14,16H2,1-5H3,(H,31,34)(H,32,40)(H,35,36)(H,37,38)/f/h31-32,35,37H

InChI_3D 1S/C30H38N2O12/c1-17(26(35)36)43-22-12-11-18(15-19(22)27(37)38)16-20(32-29(40)44-30(2,3)4)25(34)31-13-6-7-14-42-23-10-8-9-21(33)24(23)28(39)41-5/h8-12,15,17,20,33H,6-7,13-14,16H2,1-5H3,(H,31,34)(H,32,40)(H,35,36)(H,37,38)/t17-,20+/m1/s1

AuxInfo 1/1/N:18,19,20,21,22,24,25,1,3,4,2,5,26,27,6,23,29,9,7,28,11,10,12,8,15,16,13,14,17,30,31,32,38,35,36,40,33,39,34,37,43,41,42,44/E:(2,3,4)(35,36)(37,38)/F:18,19,20,21,22,24,25,1,3,4,2,5,26,27,6,23,29,9,7,28,11,10,12,8,15,16,13,14,17,30,31,32,38,35,40,36,39,33,34,37,43,41,42,44/E:(2,3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;;s2d6;s5d7;s3d8;d4s8;s7;s8;;;;;;;;;s9;;s24;s24;s25;s15s23;s16s18;s19s20s21;s15s26;s17s28;d13;d14;d15;d16;d17;s11;s13;s16;s12s27;s10s29;s14s22;s17s30;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s32;s38;s39;s40;/rC:-.8675,.4975,0;-5.4282,6.8735,0;;-.8675,1.5027,0;-4.9256,7.7441,0;-6.9307,7.741,0;-6.4281,8.6116,0;.8675,1.5027,0;-6.4282,6.8764,0;-5.423,8.6175,0;.8675,.4975,0;0,2.0104,0;-6.9307,9.4761,0;1.735,2.0001,0;-5.1962,5.0104,0;-2.923,9.4835,0;-7.5622,4.6444,0;-3.923,10.4835,0;-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;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-6.0622,5.5104,0;-3.923,9.4835,0;-9.0622,3.7783,0;-4.3301,5.5104,0;-6.5622,4.6444,0;-7.9307,9.4731,0;2.5995,1.4976,0;-5.1962,4.0104,0;-2.423,10.3495,0;-8.0622,5.5104,0;1.7328,-.0038,0;-6.4332,10.3436,0;-2.423,8.6175,0;0,3.0104,0;-4.923,9.4835,0;1.7379,3.0001,0;-8.0622,3.7783,0;-1.3001,.2469,0;-5.1788,6.4401,0;0,-.5,0;-1.3012,1.7514,0;-4.4256,7.7426,0;-7.4307,7.7403,0;-3.423,10.4835,0;-4.423,10.4835,0;-3.923,10.9835,0;-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;-2.8481,4.0774,0;-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;-.616,3.9434,0;-1.116,3.0774,0;-5.8122,5.9434,0;-3.923,8.9835,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-6.6845,10.7759,0;-1.923,8.6175,0;

Duplicates CHEMBL106297_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106297_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106297_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106297_s0.sdf

Formula	C₃₀H₃₈N₂O₁₂
MW	618.64
InChIKey	MSBXLJNHWCDEEW-GTLGAMIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	23
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	14
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.25
logP	3.9219
PSA	207.02
MR	155.953
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.66725
PM7_Total_Energy_ev	-8115.70131
PM7_Electronic_Energy_ev	-83124.45851
PM7_Dipole_Debye	1.1818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	574.3
PM7_COSMO_Volue_cubic_ang	742.8
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	3.177850453893932
OPENEYE_Name	5-[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-2-[(1~{R})-1-carboxyethoxy]benzoic acid
SMILES	c1cc(c(c(c1)OCCCCNC(=O)C(Cc2ccc(c(c2)C(=O)O)OC(C(=O)O)C)NC(=O)OC(C)(C)C)C(=O)OC)O
Canonical_SMILES	COC(=O)c1c(OCCCCNC(=O)[C@H](Cc2ccc(c(c2)C(=O)O)O[C@@H](C(=O)O)C)NC(=O)OC(C)(C)C)cccc1O
InChI	1/C30H38N2O12/c1-17(26(35)36)43-22-12-11-18(15-19(22)27(37)38)16-20(32-29(40)44-30(2,3)4)25(34)31-13-6-7-14-42-23-10-8-9-21(33)24(23)28(39)41-5/h8-12,15,17,20,33H,6-7,13-14,16H2,1-5H3,(H,31,34)(H,32,40)(H,35,36)(H,37,38)/f/h31-32,35,37H
InChI_3D	1S/C30H38N2O12/c1-17(26(35)36)43-22-12-11-18(15-19(22)27(37)38)16-20(32-29(40)44-30(2,3)4)25(34)31-13-6-7-14-42-23-10-8-9-21(33)24(23)28(39)41-5/h8-12,15,17,20,33H,6-7,13-14,16H2,1-5H3,(H,31,34)(H,32,40)(H,35,36)(H,37,38)/t17-,20+/m1/s1
AuxInfo	1/1/N:18,19,20,21,22,24,25,1,3,4,2,5,26,27,6,23,29,9,7,28,11,10,12,8,15,16,13,14,17,30,31,32,38,35,36,40,33,39,34,37,43,41,42,44/E:(2,3,4)(35,36)(37,38)/F:18,19,20,21,22,24,25,1,3,4,2,5,26,27,6,23,29,9,7,28,11,10,12,8,15,16,13,14,17,30,31,32,38,35,40,36,39,33,34,37,43,41,42,44/E:(2,3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;;s2d6;s5d7;s3d8;d4s8;s7;s8;;;;;;;;;s9;;s24;s24;s25;s15s23;s16s18;s19s20s21;s15s26;s17s28;d13;d14;d15;d16;d17;s11;s13;s16;s12s27;s10s29;s14s22;s17s30;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s32;s38;s39;s40;/rC:-.8675,.4975,0;-5.4282,6.8735,0;;-.8675,1.5027,0;-4.9256,7.7441,0;-6.9307,7.741,0;-6.4281,8.6116,0;.8675,1.5027,0;-6.4282,6.8764,0;-5.423,8.6175,0;.8675,.4975,0;0,2.0104,0;-6.9307,9.4761,0;1.735,2.0001,0;-5.1962,5.0104,0;-2.923,9.4835,0;-7.5622,4.6444,0;-3.923,10.4835,0;-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;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-6.0622,5.5104,0;-3.923,9.4835,0;-9.0622,3.7783,0;-4.3301,5.5104,0;-6.5622,4.6444,0;-7.9307,9.4731,0;2.5995,1.4976,0;-5.1962,4.0104,0;-2.423,10.3495,0;-8.0622,5.5104,0;1.7328,-.0038,0;-6.4332,10.3436,0;-2.423,8.6175,0;0,3.0104,0;-4.923,9.4835,0;1.7379,3.0001,0;-8.0622,3.7783,0;-1.3001,.2469,0;-5.1788,6.4401,0;0,-.5,0;-1.3012,1.7514,0;-4.4256,7.7426,0;-7.4307,7.7403,0;-3.423,10.4835,0;-4.423,10.4835,0;-3.923,10.9835,0;-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;-2.8481,4.0774,0;-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;-.616,3.9434,0;-1.116,3.0774,0;-5.8122,5.9434,0;-3.923,8.9835,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-6.6845,10.7759,0;-1.923,8.6175,0;
Duplicates	CHEMBL106297_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106297_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106297_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106297_s0.sdf