CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100482_p0_t0 (505)

Formula C₂₅H₃₃N₃O₄

MW 439.55

InChIKey LLNRGZBDXFVPFY-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.4509

PSA 121.52

MR 124.032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.56865

PM7_Total_Energy_ev -5256.86122

PM7_Electronic_Energy_ev -49674.51006

PM7_Dipole_Debye 3.92141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 448.22

PM7_COSMO_Volue_cubic_ang 573.36

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 3.0722708451664205

OPENEYE_Name 4-(aminomethyl)-~{N}-[(1~{S})-1-[[(1~{S})-3-hydroxy-2-oxo-1-(2-phenylethyl)propyl]carbamoyl]-3-methyl-butyl]benzamide

SMILES c1ccc(cc1)CCC(C(=O)CO)NC(=O)C(CC(C)C)NC(=O)c2ccc(cc2)CN

Canonical_SMILES OCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(cc1)CN)CC(C)C)CCc1ccccc1

InChI 1/C25H33N3O4/c1-17(2)14-22(28-24(31)20-11-8-19(15-26)9-12-20)25(32)27-21(23(30)16-29)13-10-18-6-4-3-5-7-18/h3-9,11-12,17,21-22,29H,10,13-16,26H2,1-2H3,(H,27,32)(H,28,31)/f/h27-28H

InChI_3D 1S/C25H33N3O4/c1-17(2)14-22(28-24(31)20-11-8-19(15-26)9-12-20)25(32)27-21(23(30)16-29)13-10-18-6-4-3-5-7-18/h3-9,11-12,17,21-22,29H,10,13-16,26H2,1-2H3,(H,27,32)(H,28,31)/t21-,22-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,6,7,8,9,18,4,5,21,22,19,20,25,11,12,10,23,24,14,13,15,26,28,27,32,30,29,31/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;;s11;s12;s14;s18;;s14s21;s15s22;s16s17s22;s19;s13s24;s15s23;d13;d14;d15;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s28;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.8635,5.7769,0;-3.8635,7.5119,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8687,5.7769,0;-4.8687,7.5119,0;-3.366,6.6444,0;0,2.0104,0;-5.3764,6.6444,0;-2.366,6.6444,0;1,5.0104,0;-.866,6.5104,0;-1.866,9.5104,0;-.866,10.5104,0;0,3.0104,0;-6.3764,6.6444,0;1.5,5.8764,0;0,4.0104,0;-.866,8.5104,0;0,5.0104,0;-.866,7.5104,0;-.866,9.5104,0;-7.3764,6.6444,0;-1.866,7.5104,0;0,6.0104,0;-1.866,5.7783,0;1.5,4.1444,0;-1.7321,6.0104,0;2,6.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6129,5.3442,0;-3.6129,7.9445,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1174,5.3431,0;-5.1174,7.9456,0;-1.866,9.0104,0;-1.866,10.0104,0;-2.366,9.5104,0;-1.366,10.5104,0;-.366,10.5104,0;-.866,11.0104,0;-.5,3.0104,0;.5,3.0104,0;-6.3764,6.1444,0;-6.3764,7.1444,0;1.933,5.6264,0;1.067,6.1264,0;-.5,4.0104,0;.5,4.0104,0;-1.366,8.5104,0;-.366,8.5104,0;-.5,5.0104,0;-.366,7.5104,0;-.366,9.5104,0;-7.6264,6.2114,0;-7.6264,7.0774,0;-2.116,7.9434,0;.433,6.2604,0;2.5,6.7425,0;

Duplicates CHEMBL100482_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100482_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100482_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100482_p0_t0.sdf

Formula	C₂₅H₃₃N₃O₄
MW	439.55
InChIKey	LLNRGZBDXFVPFY-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.4509
PSA	121.52
MR	124.032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.56865
PM7_Total_Energy_ev	-5256.86122
PM7_Electronic_Energy_ev	-49674.51006
PM7_Dipole_Debye	3.92141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	448.22
PM7_COSMO_Volue_cubic_ang	573.36
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	3.0722708451664205
OPENEYE_Name	4-(aminomethyl)-~{N}-[(1~{S})-1-[[(1~{S})-3-hydroxy-2-oxo-1-(2-phenylethyl)propyl]carbamoyl]-3-methyl-butyl]benzamide
SMILES	c1ccc(cc1)CCC(C(=O)CO)NC(=O)C(CC(C)C)NC(=O)c2ccc(cc2)CN
Canonical_SMILES	OCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(cc1)CN)CC(C)C)CCc1ccccc1
InChI	1/C25H33N3O4/c1-17(2)14-22(28-24(31)20-11-8-19(15-26)9-12-20)25(32)27-21(23(30)16-29)13-10-18-6-4-3-5-7-18/h3-9,11-12,17,21-22,29H,10,13-16,26H2,1-2H3,(H,27,32)(H,28,31)/f/h27-28H
InChI_3D	1S/C25H33N3O4/c1-17(2)14-22(28-24(31)20-11-8-19(15-26)9-12-20)25(32)27-21(23(30)16-29)13-10-18-6-4-3-5-7-18/h3-9,11-12,17,21-22,29H,10,13-16,26H2,1-2H3,(H,27,32)(H,28,31)/t21-,22-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,6,7,8,9,18,4,5,21,22,19,20,25,11,12,10,23,24,14,13,15,26,28,27,32,30,29,31/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;;s11;s12;s14;s18;;s14s21;s15s22;s16s17s22;s19;s13s24;s15s23;d13;d14;d15;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s28;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.8635,5.7769,0;-3.8635,7.5119,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8687,5.7769,0;-4.8687,7.5119,0;-3.366,6.6444,0;0,2.0104,0;-5.3764,6.6444,0;-2.366,6.6444,0;1,5.0104,0;-.866,6.5104,0;-1.866,9.5104,0;-.866,10.5104,0;0,3.0104,0;-6.3764,6.6444,0;1.5,5.8764,0;0,4.0104,0;-.866,8.5104,0;0,5.0104,0;-.866,7.5104,0;-.866,9.5104,0;-7.3764,6.6444,0;-1.866,7.5104,0;0,6.0104,0;-1.866,5.7783,0;1.5,4.1444,0;-1.7321,6.0104,0;2,6.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6129,5.3442,0;-3.6129,7.9445,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1174,5.3431,0;-5.1174,7.9456,0;-1.866,9.0104,0;-1.866,10.0104,0;-2.366,9.5104,0;-1.366,10.5104,0;-.366,10.5104,0;-.866,11.0104,0;-.5,3.0104,0;.5,3.0104,0;-6.3764,6.1444,0;-6.3764,7.1444,0;1.933,5.6264,0;1.067,6.1264,0;-.5,4.0104,0;.5,4.0104,0;-1.366,8.5104,0;-.366,8.5104,0;-.5,5.0104,0;-.366,7.5104,0;-.366,9.5104,0;-7.6264,6.2114,0;-7.6264,7.0774,0;-2.116,7.9434,0;.433,6.2604,0;2.5,6.7425,0;
Duplicates	CHEMBL100482_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100482_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100482_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100482_p0_t0.sdf