CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109204_p0 (9872)

Formula C₂₄H₃₄N₄O₄

MW 442.56

InChIKey KLNHGSFLGAYBKI-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.15

logP 3.186

PSA 150.7

MR 124.872

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.07061

PM7_Total_Energy_ev -5334.70765

PM7_Electronic_Energy_ev -52679.84042

PM7_Dipole_Debye 3.91793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 408.83

PM7_COSMO_Volue_cubic_ang 575.52

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.3388604444444443

OPENEYE_Name (2~{R})-2-amino-~{N}-[2-[[(2~{S})-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]ethyl]-3-(4-hydroxy-2,6-dimethyl-phenyl)propanamide

SMILES c1c(c(c(cc1O)C)CC(C(=O)NCCNC(=O)C(Cc2c(cc(cc2C)O)C)N)N)C

Canonical_SMILES N[C@H](C(=O)NCCNC(=O)[C@@H](Cc1c(C)cc(cc1C)O)N)Cc1c(C)cc(cc1C)O

InChI 1/C24H34N4O4/c1-13-7-17(29)8-14(2)19(13)11-21(25)23(31)27-5-6-28-24(32)22(26)12-20-15(3)9-18(30)10-16(20)4/h7-10,21-22,29-30H,5-6,11-12,25-26H2,1-4H3,(H,27,31)(H,28,32)/f/h27-28H

InChI_3D 1S/C24H34N4O4/c1-13-7-17(29)8-14(2)19(13)11-21(25)23(31)27-5-6-28-24(32)22(26)12-20-15(3)9-18(30)10-16(20)4/h7-10,21-22,29-30H,5-6,11-12,25-26H2,1-4H3,(H,27,31)(H,28,32)/t21-,22+

AuxInfo 1/1/N:15,16,17,18,21,22,1,2,3,4,19,20,5,6,7,8,11,12,9,10,23,24,13,14,25,26,27,28,31,32,29,30/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;s5;s6;s7;s8;s9;s10;;s21;s13s19;s14s20;s23;s24;s13s21;s14s22;d13;d14;s11;s12;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s28;s31;s32;/rC:-.8675,1.5027,0;.8675,1.5027,0;6.8687,-5.5015,0;6.8687,-3.7665,0;-.8675,.4975,0;.8675,.4975,0;5.8635,-5.5015,0;5.8635,-3.7665,0;;5.366,-4.634,0;0,2.0104,0;7.3764,-4.634,0;0,-3,0;2.366,-4.634,0;-1.7328,-.0038,0;1.7328,-.0038,0;5.3623,-6.3668,0;5.3623,-2.9012,0;0,-1,0;4.366,-4.634,0;.866,-4.5,0;.866,-5.5,0;0,-2,0;3.366,-4.634,0;-1,-2,0;3.366,-3.634,0;.866,-3.5,0;1.866,-5.5,0;-.866,-3.5,0;1.866,-3.7679,0;0,3.0104,0;8.3764,-4.634,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1174,-5.9352,0;7.1174,-3.3327,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;4.9296,-6.1161,0;5.7949,-6.6174,0;5.1116,-6.7994,0;5.7949,-2.6505,0;4.9296,-3.1518,0;5.1116,-2.4685,0;.5,-1,0;-.5,-1,0;4.366,-4.134,0;4.366,-5.134,0;.366,-4.5,0;1.366,-4.5,0;.366,-5.5,0;.866,-6,0;.5,-2,0;3.366,-5.134,0;-1.25,-2.433,0;-1.25,-1.567,0;2.933,-3.384,0;3.799,-3.384,0;1.299,-3.25,0;2.116,-5.933,0;-.433,3.2604,0;8.6264,-5.067,0;

Duplicates CHEMBL109204_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109204_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109204_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109204_p0.sdf

Formula	C₂₄H₃₄N₄O₄
MW	442.56
InChIKey	KLNHGSFLGAYBKI-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.15
logP	3.186
PSA	150.7
MR	124.872
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.07061
PM7_Total_Energy_ev	-5334.70765
PM7_Electronic_Energy_ev	-52679.84042
PM7_Dipole_Debye	3.91793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	408.83
PM7_COSMO_Volue_cubic_ang	575.52
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.3388604444444443
OPENEYE_Name	(2~{R})-2-amino-~{N}-[2-[[(2~{S})-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]ethyl]-3-(4-hydroxy-2,6-dimethyl-phenyl)propanamide
SMILES	c1c(c(c(cc1O)C)CC(C(=O)NCCNC(=O)C(Cc2c(cc(cc2C)O)C)N)N)C
Canonical_SMILES	N[C@H](C(=O)NCCNC(=O)[C@@H](Cc1c(C)cc(cc1C)O)N)Cc1c(C)cc(cc1C)O
InChI	1/C24H34N4O4/c1-13-7-17(29)8-14(2)19(13)11-21(25)23(31)27-5-6-28-24(32)22(26)12-20-15(3)9-18(30)10-16(20)4/h7-10,21-22,29-30H,5-6,11-12,25-26H2,1-4H3,(H,27,31)(H,28,32)/f/h27-28H
InChI_3D	1S/C24H34N4O4/c1-13-7-17(29)8-14(2)19(13)11-21(25)23(31)27-5-6-28-24(32)22(26)12-20-15(3)9-18(30)10-16(20)4/h7-10,21-22,29-30H,5-6,11-12,25-26H2,1-4H3,(H,27,31)(H,28,32)/t21-,22+
AuxInfo	1/1/N:15,16,17,18,21,22,1,2,3,4,19,20,5,6,7,8,11,12,9,10,23,24,13,14,25,26,27,28,31,32,29,30/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;s5;s6;s7;s8;s9;s10;;s21;s13s19;s14s20;s23;s24;s13s21;s14s22;d13;d14;s11;s12;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s28;s31;s32;/rC:-.8675,1.5027,0;.8675,1.5027,0;6.8687,-5.5015,0;6.8687,-3.7665,0;-.8675,.4975,0;.8675,.4975,0;5.8635,-5.5015,0;5.8635,-3.7665,0;;5.366,-4.634,0;0,2.0104,0;7.3764,-4.634,0;0,-3,0;2.366,-4.634,0;-1.7328,-.0038,0;1.7328,-.0038,0;5.3623,-6.3668,0;5.3623,-2.9012,0;0,-1,0;4.366,-4.634,0;.866,-4.5,0;.866,-5.5,0;0,-2,0;3.366,-4.634,0;-1,-2,0;3.366,-3.634,0;.866,-3.5,0;1.866,-5.5,0;-.866,-3.5,0;1.866,-3.7679,0;0,3.0104,0;8.3764,-4.634,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1174,-5.9352,0;7.1174,-3.3327,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;4.9296,-6.1161,0;5.7949,-6.6174,0;5.1116,-6.7994,0;5.7949,-2.6505,0;4.9296,-3.1518,0;5.1116,-2.4685,0;.5,-1,0;-.5,-1,0;4.366,-4.134,0;4.366,-5.134,0;.366,-4.5,0;1.366,-4.5,0;.366,-5.5,0;.866,-6,0;.5,-2,0;3.366,-5.134,0;-1.25,-2.433,0;-1.25,-1.567,0;2.933,-3.384,0;3.799,-3.384,0;1.299,-3.25,0;2.116,-5.933,0;-.433,3.2604,0;8.6264,-5.067,0;
Duplicates	CHEMBL109204_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109204_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109204_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109204_p0.sdf