CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101953_p7 (2103)

Formula C₂₂H₃₇N₄O₃

MW 405.56

InChIKey CBUSOBMIUISEJC-OAGSTEPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 1.9642

PSA 114.94

MR 116.483

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.09227

PM7_Total_Energy_ev -4828.12523

PM7_Electronic_Energy_ev -44956.67325

PM7_Dipole_Debye 13.97209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.804

PM7_LUMO_Energy_ev -3.617

PM7_COSMO_Area_square_ang 442.87

PM7_COSMO_Volue_cubic_ang 557.97

PM7_Electron_Affinity_ev 3.617

PM7_Ionization_Energy_ev 11.804

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -7.7105

PM7_Electronigativity_ev 7.7105

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 7.261733266153659

OPENEYE_Name [(1~{R})-1-benzyl-2-[[(1~{S})-1-[[(1~{S})-1-(ethylcarbamoyl)butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NCC)CCC)CC(C)C)[NH3+]

Canonical_SMILES CCC[C@@H](C(=O)NCC)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)[NH3+])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)/p+1/fC22H37N4O3/h23-26H/q+1

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)/p+1/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:66cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,6.7425,0;-1,4.0104,0;-.866,5.5104,0;1.732,8.7425,0;-2.5981,9.2425,0;-3.866,4.5104,0;-4.866,5.5104,0;0,3.0104,0;.866,8.2425,0;0,7.7425,0;-2.866,5.5104,0;-2.5981,8.2425,0;-.866,7.2425,0;-1,3.0104,0;-1.866,5.5104,0;-3.866,5.5104,0;-2,3.0104,0;-2.5981,7.2425,0;-.366,6.3764,0;-1.866,4.5104,0;-1.7321,5.7425,0;-.134,4.5104,0;-.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.982,8.3094,0;1.482,9.1755,0;2.1651,8.9925,0;-3.0981,9.2425,0;-2.0981,9.2425,0;-2.5981,9.7425,0;-3.366,4.5104,0;-4.366,4.5104,0;-3.866,4.0104,0;-4.866,5.0104,0;-4.866,6.0104,0;-5.366,5.5104,0;0,3.5104,0;.5,3.0104,0;.616,8.6755,0;1.116,7.8094,0;-.25,8.1755,0;.25,7.3094,0;-2.866,6.0104,0;-2.866,5.0104,0;-2.0981,8.2425,0;-3.0981,8.2425,0;-1.116,7.6755,0;-1,2.5104,0;-1.866,6.0104,0;-3.866,6.0104,0;-2,2.5104,0;-2,3.5104,0;-3.0311,6.9925,0;.134,6.3764,0;-2.299,4.2604,0;-2.5,3.0104,0;

Duplicates CHEMBL101953_p7;CHEMBL101954_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101953_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101953_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101953_p7.sdf

Formula	C₂₂H₃₇N₄O₃
MW	405.56
InChIKey	CBUSOBMIUISEJC-OAGSTEPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	1.9642
PSA	114.94
MR	116.483
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.09227
PM7_Total_Energy_ev	-4828.12523
PM7_Electronic_Energy_ev	-44956.67325
PM7_Dipole_Debye	13.97209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.804
PM7_LUMO_Energy_ev	-3.617
PM7_COSMO_Area_square_ang	442.87
PM7_COSMO_Volue_cubic_ang	557.97
PM7_Electron_Affinity_ev	3.617
PM7_Ionization_Energy_ev	11.804
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-7.7105
PM7_Electronigativity_ev	7.7105
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	7.261733266153659
OPENEYE_Name	[(1~{R})-1-benzyl-2-[[(1~{S})-1-[[(1~{S})-1-(ethylcarbamoyl)butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NCC)CCC)CC(C)C)[NH3+]
Canonical_SMILES	CCC[C@@H](C(=O)NCC)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)[NH3+])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)/p+1/fC22H37N4O3/h23-26H/q+1
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)/p+1/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:66cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,6.7425,0;-1,4.0104,0;-.866,5.5104,0;1.732,8.7425,0;-2.5981,9.2425,0;-3.866,4.5104,0;-4.866,5.5104,0;0,3.0104,0;.866,8.2425,0;0,7.7425,0;-2.866,5.5104,0;-2.5981,8.2425,0;-.866,7.2425,0;-1,3.0104,0;-1.866,5.5104,0;-3.866,5.5104,0;-2,3.0104,0;-2.5981,7.2425,0;-.366,6.3764,0;-1.866,4.5104,0;-1.7321,5.7425,0;-.134,4.5104,0;-.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.982,8.3094,0;1.482,9.1755,0;2.1651,8.9925,0;-3.0981,9.2425,0;-2.0981,9.2425,0;-2.5981,9.7425,0;-3.366,4.5104,0;-4.366,4.5104,0;-3.866,4.0104,0;-4.866,5.0104,0;-4.866,6.0104,0;-5.366,5.5104,0;0,3.5104,0;.5,3.0104,0;.616,8.6755,0;1.116,7.8094,0;-.25,8.1755,0;.25,7.3094,0;-2.866,6.0104,0;-2.866,5.0104,0;-2.0981,8.2425,0;-3.0981,8.2425,0;-1.116,7.6755,0;-1,2.5104,0;-1.866,6.0104,0;-3.866,6.0104,0;-2,2.5104,0;-2,3.5104,0;-3.0311,6.9925,0;.134,6.3764,0;-2.299,4.2604,0;-2.5,3.0104,0;
Duplicates	CHEMBL101953_p7;CHEMBL101954_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101953_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101953_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101953_p7.sdf