CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101953_p0 (2102)

Formula C₂₂H₃₆N₄O₃

MW 404.55

InChIKey CBUSOBMIUISEJC-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.3813

PSA 113.32

MR 115.225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.40342

PM7_Total_Energy_ev -4820.98109

PM7_Electronic_Energy_ev -44390.8983

PM7_Dipole_Debye 4.67342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 438.97

PM7_COSMO_Volue_cubic_ang 561.37

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 2.2462275545762016

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-amino-3-phenyl-propanoyl]amino]-~{N}-[(1~{S})-1-(ethylcarbamoyl)butyl]-4-methyl-pentanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NCC)CCC)CC(C)C)N

Canonical_SMILES CCC[C@@H](C(=O)NCC)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)N)CC(C)C

InChI 1/C22H36N4O3/c1-5-10-18(21(28)24-6-2)25-22(29)19(13-15(3)4)26-20(27)17(23)14-16-11-8-7-9-12-16/h7-9,11-12,15,17-19H,5-6,10,13-14,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/f/h24-26H

InChI_3D 1S/C22H36N4O3/c1-5-10-18(21(28)24-6-2)25-22(29)19(13-15(3)4)26-20(27)17(23)14-16-11-8-7-9-12-16/h7-9,11-12,15,17-19H,5-6,10,13-14,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/t17-,18+,19+/m1/s1

AuxInfo 1/1/N:10,11,12,13,15,18,1,2,3,16,4,5,17,14,22,6,20,19,21,8,7,9,23,24,25,26,28,27,29/E:(3,4)(8,9)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s10;s15;;s11;s7s16;s8s14;s9s17;s12s13s17;s20;s7s18;s9s19;s8s21;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.366,5.6444,0;0,5.0104,0;-1.866,6.5104,0;-3.366,2.6444,0;-6.866,6.5104,0;-1.866,8.5104,0;-.866,9.5104,0;0,3.0104,0;-3.366,3.6444,0;-3.366,4.6444,0;-.866,7.5104,0;-5.866,6.5104,0;-3.366,5.6444,0;0,4.0104,0;-.866,6.5104,0;-.866,8.5104,0;1,4.0104,0;-4.866,6.5104,0;-2.366,5.6444,0;-.866,5.5104,0;-4.866,4.7783,0;.866,5.5104,0;-2.366,7.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.866,2.6444,0;-3.866,2.6444,0;-3.366,2.1444,0;-6.866,7.0104,0;-6.866,6.0104,0;-7.366,6.5104,0;-1.866,8.0104,0;-1.866,9.0104,0;-2.366,8.5104,0;-1.366,9.5104,0;-.366,9.5104,0;-.866,10.0104,0;-.5,3.0104,0;.5,3.0104,0;-3.866,3.6444,0;-2.866,3.6444,0;-3.866,4.6444,0;-2.866,4.6444,0;-1.366,7.5104,0;-.366,7.5104,0;-5.866,6.0104,0;-5.866,7.0104,0;-3.366,6.1444,0;-.5,4.0104,0;-.366,6.5104,0;-.366,8.5104,0;1.25,4.4434,0;1.25,3.5774,0;-4.616,6.9434,0;-2.116,5.2114,0;-1.299,5.2604,0;

Duplicates CHEMBL101953_p0;CHEMBL101954_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101953_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101953_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101953_p0.sdf

Formula	C₂₂H₃₆N₄O₃
MW	404.55
InChIKey	CBUSOBMIUISEJC-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.3813
PSA	113.32
MR	115.225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.40342
PM7_Total_Energy_ev	-4820.98109
PM7_Electronic_Energy_ev	-44390.8983
PM7_Dipole_Debye	4.67342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	438.97
PM7_COSMO_Volue_cubic_ang	561.37
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	2.2462275545762016
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-amino-3-phenyl-propanoyl]amino]-~{N}-[(1~{S})-1-(ethylcarbamoyl)butyl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NCC)CCC)CC(C)C)N
Canonical_SMILES	CCC[C@@H](C(=O)NCC)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)N)CC(C)C
InChI	1/C22H36N4O3/c1-5-10-18(21(28)24-6-2)25-22(29)19(13-15(3)4)26-20(27)17(23)14-16-11-8-7-9-12-16/h7-9,11-12,15,17-19H,5-6,10,13-14,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/f/h24-26H
InChI_3D	1S/C22H36N4O3/c1-5-10-18(21(28)24-6-2)25-22(29)19(13-15(3)4)26-20(27)17(23)14-16-11-8-7-9-12-16/h7-9,11-12,15,17-19H,5-6,10,13-14,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/t17-,18+,19+/m1/s1
AuxInfo	1/1/N:10,11,12,13,15,18,1,2,3,16,4,5,17,14,22,6,20,19,21,8,7,9,23,24,25,26,28,27,29/E:(3,4)(8,9)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s10;s15;;s11;s7s16;s8s14;s9s17;s12s13s17;s20;s7s18;s9s19;s8s21;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.366,5.6444,0;0,5.0104,0;-1.866,6.5104,0;-3.366,2.6444,0;-6.866,6.5104,0;-1.866,8.5104,0;-.866,9.5104,0;0,3.0104,0;-3.366,3.6444,0;-3.366,4.6444,0;-.866,7.5104,0;-5.866,6.5104,0;-3.366,5.6444,0;0,4.0104,0;-.866,6.5104,0;-.866,8.5104,0;1,4.0104,0;-4.866,6.5104,0;-2.366,5.6444,0;-.866,5.5104,0;-4.866,4.7783,0;.866,5.5104,0;-2.366,7.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.866,2.6444,0;-3.866,2.6444,0;-3.366,2.1444,0;-6.866,7.0104,0;-6.866,6.0104,0;-7.366,6.5104,0;-1.866,8.0104,0;-1.866,9.0104,0;-2.366,8.5104,0;-1.366,9.5104,0;-.366,9.5104,0;-.866,10.0104,0;-.5,3.0104,0;.5,3.0104,0;-3.866,3.6444,0;-2.866,3.6444,0;-3.866,4.6444,0;-2.866,4.6444,0;-1.366,7.5104,0;-.366,7.5104,0;-5.866,6.0104,0;-5.866,7.0104,0;-3.366,6.1444,0;-.5,4.0104,0;-.366,6.5104,0;-.366,8.5104,0;1.25,4.4434,0;1.25,3.5774,0;-4.616,6.9434,0;-2.116,5.2114,0;-1.299,5.2604,0;
Duplicates	CHEMBL101953_p0;CHEMBL101954_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101953_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101953_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101953_p0.sdf