CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29648_p0 (8753)

Formula C₂₅H₃₀N₄O₂

MW 418.54

InChIKey WTQHFOVGYYYXQG-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.3878

PSA 101.45

MR 124.908

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.38716

PM7_Total_Energy_ev -4811.17159

PM7_Electronic_Energy_ev -45201.66891

PM7_Dipole_Debye 3.57848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 428.31

PM7_COSMO_Volue_cubic_ang 535.79

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 2.697504268213215

OPENEYE_Name (2~{S})-5-amino-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]-methyl-amino]-~{N}-(2-naphthyl)pentanamide

SMILES c1ccc(cc1)CC(C(=O)N(C)C(C(=O)Nc2ccc3ccccc3c2)CCCN)N

Canonical_SMILES NCCC[C@H](N(C(=O)[C@H](Cc1ccccc1)N)C)C(=O)Nc1ccc2c(c1)cccc2

InChI 1/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/f/h28H

InChI_3D 1S/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/t22-,23-/m0/s1

AuxInfo 1/1/N:19,1,4,5,2,3,21,9,10,6,7,22,8,11,23,20,12,15,13,14,16,25,24,17,18,26,27,28,29,30,31/E:(3,4)(8,9)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s15;;s21;s21;s17s22;s18s20;s23;s25;s16s17;s18s19s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;/rC:11.2755,5.5152,0;;0,1.0057,0;10.4108,6.0175,0;11.2787,4.5152,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;9.5404,5.5147,0;10.4083,4.0123,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;9.5347,4.5095,0;3.4735,1.0079,0;4.3391,2.5081,0;6.9371,3.0088,0;6.0706,4.5086,0;8.6688,4.0093,0;4.2045,4.7401,0;4.7048,3.8743,0;3.7043,5.606,0;5.205,3.0084,0;7.803,3.5091,0;3.2041,6.4719,0;8.3032,2.6432,0;4.3394,1.5081,0;6.0709,3.5086,0;3.473,3.0079,0;6.9373,2.0088,0;11.7085,5.7653,0;-.4327,-.2506,0;-.4337,1.2544,0;10.4114,6.5175,0;11.7121,4.2659,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;9.1081,5.7658,0;10.4099,3.5123,0;3.9078,-.2479,0;2.5999,2.0124,0;6.5706,4.5087,0;5.5706,4.5085,0;6.0705,5.0086,0;8.4187,4.4422,0;8.919,3.5764,0;3.7716,4.49,0;4.6375,4.9903,0;5.1377,4.1244,0;4.2718,3.6241,0;3.2714,5.3559,0;4.1373,5.8562,0;5.4551,2.5754,0;7.5528,3.942,0;2.7041,6.4718,0;3.454,6.905,0;8.0533,2.2101,0;8.8032,2.6433,0;4.7725,1.2583,0;

Duplicates ChEBI29648_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29648_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29648_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29648_p0.sdf

Formula	C₂₅H₃₀N₄O₂
MW	418.54
InChIKey	WTQHFOVGYYYXQG-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.3878
PSA	101.45
MR	124.908
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.38716
PM7_Total_Energy_ev	-4811.17159
PM7_Electronic_Energy_ev	-45201.66891
PM7_Dipole_Debye	3.57848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	428.31
PM7_COSMO_Volue_cubic_ang	535.79
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	2.697504268213215
OPENEYE_Name	(2~{S})-5-amino-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]-methyl-amino]-~{N}-(2-naphthyl)pentanamide
SMILES	c1ccc(cc1)CC(C(=O)N(C)C(C(=O)Nc2ccc3ccccc3c2)CCCN)N
Canonical_SMILES	NCCC[C@H](N(C(=O)[C@H](Cc1ccccc1)N)C)C(=O)Nc1ccc2c(c1)cccc2
InChI	1/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/f/h28H
InChI_3D	1S/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/t22-,23-/m0/s1
AuxInfo	1/1/N:19,1,4,5,2,3,21,9,10,6,7,22,8,11,23,20,12,15,13,14,16,25,24,17,18,26,27,28,29,30,31/E:(3,4)(8,9)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s15;;s21;s21;s17s22;s18s20;s23;s25;s16s17;s18s19s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;/rC:11.2755,5.5152,0;;0,1.0057,0;10.4108,6.0175,0;11.2787,4.5152,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;9.5404,5.5147,0;10.4083,4.0123,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;9.5347,4.5095,0;3.4735,1.0079,0;4.3391,2.5081,0;6.9371,3.0088,0;6.0706,4.5086,0;8.6688,4.0093,0;4.2045,4.7401,0;4.7048,3.8743,0;3.7043,5.606,0;5.205,3.0084,0;7.803,3.5091,0;3.2041,6.4719,0;8.3032,2.6432,0;4.3394,1.5081,0;6.0709,3.5086,0;3.473,3.0079,0;6.9373,2.0088,0;11.7085,5.7653,0;-.4327,-.2506,0;-.4337,1.2544,0;10.4114,6.5175,0;11.7121,4.2659,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;9.1081,5.7658,0;10.4099,3.5123,0;3.9078,-.2479,0;2.5999,2.0124,0;6.5706,4.5087,0;5.5706,4.5085,0;6.0705,5.0086,0;8.4187,4.4422,0;8.919,3.5764,0;3.7716,4.49,0;4.6375,4.9903,0;5.1377,4.1244,0;4.2718,3.6241,0;3.2714,5.3559,0;4.1373,5.8562,0;5.4551,2.5754,0;7.5528,3.942,0;2.7041,6.4718,0;3.454,6.905,0;8.0533,2.2101,0;8.8032,2.6433,0;4.7725,1.2583,0;
Duplicates	ChEBI29648_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29648_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29648_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29648_p0.sdf