CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104821 (5022)

Formula C₃₁H₃₉N₃O₁₂

MW 645.66

InChIKey IMHMKGPHRKOUQG-KJBGOFLNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 86

Rotat_Bonds 25

Unbranched_Chain 6

Chiral_Centers 1

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 0.99

logP 3.2641

PSA 218.1

MR 163.488

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -499.32977

PM7_Total_Energy_ev -8438.21909

PM7_Electronic_Energy_ev -87830.61786

PM7_Dipole_Debye 1.87512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 594.18

PM7_COSMO_Volue_cubic_ang 776.46

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 2.8413148190563446

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

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

Canonical_SMILES COC(=O)c1c(OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(C(=O)C(=O)O)CCC(=O)O)NC(=O)OC(C)(C)C)cccc1O

InChI 1/C31H39N3O12/c1-31(2,3)46-30(43)33-21(18-19-10-12-20(13-11-19)34(16-14-24(36)37)27(39)28(40)41)26(38)32-15-5-6-17-45-23-9-7-8-22(35)25(23)29(42)44-4/h7-13,21,35H,5-6,14-18H2,1-4H3,(H,32,38)(H,33,43)(H,36,37)(H,40,41)/f/h32-33,36,40H

InChI_3D 1S/C31H39N3O12/c1-31(2,3)46-30(43)33-21(18-19-10-12-20(13-11-19)34(16-14-24(36)37)27(39)28(40)41)26(38)32-15-5-6-17-45-23-9-7-8-22(35)25(23)29(42)44-4/h7-13,21,35H,5-6,14-18H2,1-4H3,(H,32,38)(H,33,43)(H,36,37)(H,40,41)/t21-/m0/s1

AuxInfo 1/1/N:19,20,21,22,25,26,1,6,7,2,3,4,5,24,28,27,29,23,9,10,30,11,12,17,8,16,14,15,13,18,31,32,33,34,41,39,43,38,36,37,42,35,40,45,44,46/E:(1,2,3)(10,11)(12,13)(36,37)(40,41)/F:19,20,21,22,25,26,1,6,7,2,3,4,5,24,28,27,29,23,9,10,30,11,12,17,8,16,14,15,13,18,31,32,33,34,41,43,39,38,36,42,37,35,40,45,44,46/E:(1,2,3)(10,11)(12,13)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;;s14;;;;;;;;s9;s17;;s25;s24;s25;s26;s16s23;s19s20s21;s16s28;s18s30;s10s14s27;d13;d14;d15;d16;d17;d18;s11;s15;s17;s12s29;s13s22;s18s31;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s41;s42;s43;/rC:-.8675,.4975,0;-6.5557,8.3905,0;-5.0532,7.523,0;-6.0531,9.2611,0;-4.5506,8.3936,0;;-.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;-3.548,10.133,0;-3.048,10.9991,0;-5.1962,5.0104,0;-6.048,12.7311,0;-7.5622,4.6444,0;-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;-5.548,11.8651,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-5.048,10.9991,0;-3.4641,5.0104,0;-.866,3.5104,0;-6.0622,5.5104,0;-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;-3.048,9.267,0;-3.548,11.8651,0;-5.1962,4.0104,0;-5.548,13.5971,0;-8.0622,5.5104,0;1.7328,-.0038,0;-2.048,10.9991,0;-7.048,12.7311,0;0,3.0104,0;1.7379,3.0001,0;-8.0622,3.7783,0;-1.3001,.2469,0;-7.0557,8.3898,0;-4.8038,7.0897,0;-6.3044,9.6933,0;-4.0506,8.3921,0;0,-.5,0;-1.3012,1.7514,0;-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;-5.115,12.1151,0;-5.981,11.6151,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.615,11.2491,0;-5.481,10.7491,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.8122,5.9434,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-1.798,11.4321,0;-7.298,13.1641,0;

Duplicates CHEMBL104821

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104821.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104821.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104821.sdf

Formula	C₃₁H₃₉N₃O₁₂
MW	645.66
InChIKey	IMHMKGPHRKOUQG-KJBGOFLNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	86
Rotat_Bonds	25
Unbranched_Chain	6
Chiral_Centers	1
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	0.99
logP	3.2641
PSA	218.1
MR	163.488
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-499.32977
PM7_Total_Energy_ev	-8438.21909
PM7_Electronic_Energy_ev	-87830.61786
PM7_Dipole_Debye	1.87512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	594.18
PM7_COSMO_Volue_cubic_ang	776.46
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	2.8413148190563446
OPENEYE_Name	3-[4-[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-~{N}-oxalo-anilino]propanoic acid
SMILES	c1cc(c(c(c1)OCCCCNC(=O)C(Cc2ccc(cc2)N(C(=O)C(=O)O)CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)OC)O
Canonical_SMILES	COC(=O)c1c(OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(C(=O)C(=O)O)CCC(=O)O)NC(=O)OC(C)(C)C)cccc1O
InChI	1/C31H39N3O12/c1-31(2,3)46-30(43)33-21(18-19-10-12-20(13-11-19)34(16-14-24(36)37)27(39)28(40)41)26(38)32-15-5-6-17-45-23-9-7-8-22(35)25(23)29(42)44-4/h7-13,21,35H,5-6,14-18H2,1-4H3,(H,32,38)(H,33,43)(H,36,37)(H,40,41)/f/h32-33,36,40H
InChI_3D	1S/C31H39N3O12/c1-31(2,3)46-30(43)33-21(18-19-10-12-20(13-11-19)34(16-14-24(36)37)27(39)28(40)41)26(38)32-15-5-6-17-45-23-9-7-8-22(35)25(23)29(42)44-4/h7-13,21,35H,5-6,14-18H2,1-4H3,(H,32,38)(H,33,43)(H,36,37)(H,40,41)/t21-/m0/s1
AuxInfo	1/1/N:19,20,21,22,25,26,1,6,7,2,3,4,5,24,28,27,29,23,9,10,30,11,12,17,8,16,14,15,13,18,31,32,33,34,41,39,43,38,36,37,42,35,40,45,44,46/E:(1,2,3)(10,11)(12,13)(36,37)(40,41)/F:19,20,21,22,25,26,1,6,7,2,3,4,5,24,28,27,29,23,9,10,30,11,12,17,8,16,14,15,13,18,31,32,33,34,41,43,39,38,36,42,37,35,40,45,44,46/E:(1,2,3)(10,11)(12,13)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;;s14;;;;;;;;s9;s17;;s25;s24;s25;s26;s16s23;s19s20s21;s16s28;s18s30;s10s14s27;d13;d14;d15;d16;d17;d18;s11;s15;s17;s12s29;s13s22;s18s31;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s41;s42;s43;/rC:-.8675,.4975,0;-6.5557,8.3905,0;-5.0532,7.523,0;-6.0531,9.2611,0;-4.5506,8.3936,0;;-.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;-3.548,10.133,0;-3.048,10.9991,0;-5.1962,5.0104,0;-6.048,12.7311,0;-7.5622,4.6444,0;-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;-5.548,11.8651,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-5.048,10.9991,0;-3.4641,5.0104,0;-.866,3.5104,0;-6.0622,5.5104,0;-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;-3.048,9.267,0;-3.548,11.8651,0;-5.1962,4.0104,0;-5.548,13.5971,0;-8.0622,5.5104,0;1.7328,-.0038,0;-2.048,10.9991,0;-7.048,12.7311,0;0,3.0104,0;1.7379,3.0001,0;-8.0622,3.7783,0;-1.3001,.2469,0;-7.0557,8.3898,0;-4.8038,7.0897,0;-6.3044,9.6933,0;-4.0506,8.3921,0;0,-.5,0;-1.3012,1.7514,0;-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;-5.115,12.1151,0;-5.981,11.6151,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.615,11.2491,0;-5.481,10.7491,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.8122,5.9434,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-1.798,11.4321,0;-7.298,13.1641,0;
Duplicates	CHEMBL104821
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104821.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104821.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104821.sdf