CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187183 (2529078)

Formula C₂₀H₂₈N₄O₃

MW 372.47

InChIKey PFBWZAGFLVKAGR-HBAFCJMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.5222

PSA 103.09

MR 105.147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.36757

PM7_Total_Energy_ev -4466.61787

PM7_Electronic_Energy_ev -40347.1183

PM7_Dipole_Debye 3.81469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 365.14

PM7_COSMO_Volue_cubic_ang 477.4

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 2.6742258803666186

OPENEYE_Name (2~{R})-~{N}-[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]-2-isopropyl-~{N}'-methyl-butanediamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC)NC(=O)C(CC(=O)NC)C(C)C

Canonical_SMILES CNC(=O)C[C@@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2c1cccc2)C(C)C

InChI 1/C20H28N4O3/c1-12(2)15(10-18(25)21-3)19(26)24-17(20(27)22-4)9-13-11-23-16-8-6-5-7-14(13)16/h5-8,11-12,15,17,23H,9-10H2,1-4H3,(H,21,25)(H,22,27)(H,24,26)/f/h21-22,24H

InChI_3D 1S/C20H28N4O3/c1-12(2)15(10-18(25)21-3)19(26)24-17(20(27)22-4)9-13-11-23-16-8-6-5-7-14(13)16/h5-8,11-12,15,17,23H,9-10H2,1-4H3,(H,21,25)(H,22,27)(H,24,26)/t15-,17+/m1/s1

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,16,17,5,20,7,6,18,8,19,9,10,11,22,23,21,24,25,26,27/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;s7;s9;s10s17;s11s16;s12s13s18;s5s8;s9s14;s11s15;s10s19;d9;d10;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.5749,-4.168,0;5.0059,-2.5748,0;3.6207,-3.1657,0;6.5991,-1.0058,0;5.3391,-.3637,0;6.2147,-5.8622,0;3.2605,-4.8599,0;3.0028,-1.2636,0;6.266,-3.2169,0;5.957,-2.2659,0;3.3117,-2.2146,0;5.648,-1.3148,0;2.6938,1.3169,0;5.9058,-4.9111,0;2.9515,-3.9088,0;4.2628,-1.9057,0;7.5531,-4.376,0;4.798,-3.553,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.7536,-1.4814,0;6.4446,-.5303,0;7.0746,-.8513,0;5.8146,-.2092,0;4.8635,-.5182,0;5.1846,.1118,0;5.7392,-6.0167,0;6.6903,-5.7077,0;6.3692,-6.3377,0;2.785,-5.0144,0;3.736,-4.7054,0;3.415,-5.3354,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.7415,-3.0625,0;5.7904,-3.3714,0;6.4325,-2.1114,0;2.8362,-2.3691,0;5.1725,-1.4693,0;2.8483,1.7924,0;5.4167,-4.8071,0;2.4625,-3.8048,0;4.3668,-1.4166,0;

Duplicates CHEMBL5187183

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187183.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187183.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187183.sdf

Formula	C₂₀H₂₈N₄O₃
MW	372.47
InChIKey	PFBWZAGFLVKAGR-HBAFCJMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.5222
PSA	103.09
MR	105.147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.36757
PM7_Total_Energy_ev	-4466.61787
PM7_Electronic_Energy_ev	-40347.1183
PM7_Dipole_Debye	3.81469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	365.14
PM7_COSMO_Volue_cubic_ang	477.4
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	2.6742258803666186
OPENEYE_Name	(2~{R})-~{N}-[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]-2-isopropyl-~{N}'-methyl-butanediamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC)NC(=O)C(CC(=O)NC)C(C)C
Canonical_SMILES	CNC(=O)C[C@@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2c1cccc2)C(C)C
InChI	1/C20H28N4O3/c1-12(2)15(10-18(25)21-3)19(26)24-17(20(27)22-4)9-13-11-23-16-8-6-5-7-14(13)16/h5-8,11-12,15,17,23H,9-10H2,1-4H3,(H,21,25)(H,22,27)(H,24,26)/f/h21-22,24H
InChI_3D	1S/C20H28N4O3/c1-12(2)15(10-18(25)21-3)19(26)24-17(20(27)22-4)9-13-11-23-16-8-6-5-7-14(13)16/h5-8,11-12,15,17,23H,9-10H2,1-4H3,(H,21,25)(H,22,27)(H,24,26)/t15-,17+/m1/s1
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,16,17,5,20,7,6,18,8,19,9,10,11,22,23,21,24,25,26,27/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;s7;s9;s10s17;s11s16;s12s13s18;s5s8;s9s14;s11s15;s10s19;d9;d10;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.5749,-4.168,0;5.0059,-2.5748,0;3.6207,-3.1657,0;6.5991,-1.0058,0;5.3391,-.3637,0;6.2147,-5.8622,0;3.2605,-4.8599,0;3.0028,-1.2636,0;6.266,-3.2169,0;5.957,-2.2659,0;3.3117,-2.2146,0;5.648,-1.3148,0;2.6938,1.3169,0;5.9058,-4.9111,0;2.9515,-3.9088,0;4.2628,-1.9057,0;7.5531,-4.376,0;4.798,-3.553,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.7536,-1.4814,0;6.4446,-.5303,0;7.0746,-.8513,0;5.8146,-.2092,0;4.8635,-.5182,0;5.1846,.1118,0;5.7392,-6.0167,0;6.6903,-5.7077,0;6.3692,-6.3377,0;2.785,-5.0144,0;3.736,-4.7054,0;3.415,-5.3354,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.7415,-3.0625,0;5.7904,-3.3714,0;6.4325,-2.1114,0;2.8362,-2.3691,0;5.1725,-1.4693,0;2.8483,1.7924,0;5.4167,-4.8071,0;2.4625,-3.8048,0;4.3668,-1.4166,0;
Duplicates	CHEMBL5187183
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187183.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187183.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187183.sdf