CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02255 (2514)

Formula C₂₀H₂₈N₄O₄

MW 388.47

InChIKey NITYDPDXAAFEIT-FFXSCOAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.6717

PSA 123.32

MR 105.876

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.89859

PM7_Total_Energy_ev -4760.44926

PM7_Electronic_Energy_ev -41875.90612

PM7_Dipole_Debye 2.93132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 384.87

PM7_COSMO_Volue_cubic_ang 495.65

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.463092743873138

OPENEYE_Name (2~{R})-2-[2-(hydroxyamino)-2-oxo-ethyl]-~{N}-[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]-4-methyl-pentanamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC)NC(=O)C(CC(=O)NO)CC(C)C

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

InChI 1/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/f/h21,23-24H

InChI_3D 1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,3,4,17,15,16,5,20,18,7,6,8,19,9,10,11,22,21,23,24,25,26,27,28/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s7;s9;;s10s16s17;s11s15;s12s13s17;s5s8;s11s14;s10s19;s9;d9;d10;d11;s24;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s28;/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;7.8591,-1.6479,0;5.0059,-2.5748,0;3.6207,-3.1657,0;5.6239,-4.477,0;6.8839,-5.1191,0;3.2605,-4.8599,0;3.0028,-1.2636,0;6.9081,-1.9569,0;6.266,-3.2169,0;5.957,-2.2659,0;3.3117,-2.2146,0;6.5749,-4.168,0;2.6938,1.3169,0;2.9515,-3.9088,0;4.2628,-1.9057,0;8.6023,-2.3171,0;8.0671,-.6698,0;4.798,-3.553,0;4.5988,-3.3737,0;9.5533,-2.0081,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.4694,-4.0014,0;5.7783,-4.9525,0;5.1483,-4.6315,0;6.4084,-5.2736,0;7.3594,-4.9646,0;7.0384,-5.5946,0;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;6.7536,-1.4814,0;7.0626,-2.4324,0;5.7904,-3.3714,0;6.7415,-3.0625,0;5.8025,-1.7903,0;2.8362,-2.3691,0;7.0505,-4.0135,0;2.8483,1.7924,0;2.4625,-3.8048,0;4.3668,-1.4166,0;8.4983,-2.8062,0;9.9249,-2.3427,0;

Duplicates DB02255

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02255.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02255.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02255.sdf

Formula	C₂₀H₂₈N₄O₄
MW	388.47
InChIKey	NITYDPDXAAFEIT-FFXSCOAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.6717
PSA	123.32
MR	105.876
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.89859
PM7_Total_Energy_ev	-4760.44926
PM7_Electronic_Energy_ev	-41875.90612
PM7_Dipole_Debye	2.93132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	384.87
PM7_COSMO_Volue_cubic_ang	495.65
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.463092743873138
OPENEYE_Name	(2~{R})-2-[2-(hydroxyamino)-2-oxo-ethyl]-~{N}-[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]-4-methyl-pentanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC)NC(=O)C(CC(=O)NO)CC(C)C
Canonical_SMILES	ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2c1cccc2)CC(C)C
InChI	1/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/f/h21,23-24H
InChI_3D	1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,3,4,17,15,16,5,20,18,7,6,8,19,9,10,11,22,21,23,24,25,26,27,28/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s7;s9;;s10s16s17;s11s15;s12s13s17;s5s8;s11s14;s10s19;s9;d9;d10;d11;s24;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s28;/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;7.8591,-1.6479,0;5.0059,-2.5748,0;3.6207,-3.1657,0;5.6239,-4.477,0;6.8839,-5.1191,0;3.2605,-4.8599,0;3.0028,-1.2636,0;6.9081,-1.9569,0;6.266,-3.2169,0;5.957,-2.2659,0;3.3117,-2.2146,0;6.5749,-4.168,0;2.6938,1.3169,0;2.9515,-3.9088,0;4.2628,-1.9057,0;8.6023,-2.3171,0;8.0671,-.6698,0;4.798,-3.553,0;4.5988,-3.3737,0;9.5533,-2.0081,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.4694,-4.0014,0;5.7783,-4.9525,0;5.1483,-4.6315,0;6.4084,-5.2736,0;7.3594,-4.9646,0;7.0384,-5.5946,0;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;6.7536,-1.4814,0;7.0626,-2.4324,0;5.7904,-3.3714,0;6.7415,-3.0625,0;5.8025,-1.7903,0;2.8362,-2.3691,0;7.0505,-4.0135,0;2.8483,1.7924,0;2.4625,-3.8048,0;4.3668,-1.4166,0;8.4983,-2.8062,0;9.9249,-2.3427,0;
Duplicates	DB02255
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02255.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02255.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02255.sdf