CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16961_s0_p0 (13243)

Formula C₂₀H₃₈N₆O₄

MW 426.56

InChIKey GDBQQVLCIARPGH-LRUIDNMYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.11

logP 2.3787

PSA 166.27

MR 116.559

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.44176

PM7_Total_Energy_ev -5269.64394

PM7_Electronic_Energy_ev -49925.05541

PM7_Dipole_Debye 6.86694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev 0.374

PM7_COSMO_Area_square_ang 451.21

PM7_COSMO_Volue_cubic_ang 565.87

PM7_Electron_Affinity_ev -0.374

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 9.286

PM7_Global_Hardness_ev 4.643

PM7_Global_Softness_ev 0.21537798836958863

PM7_Chemical_Potential_ev -4.269

PM7_Electronigativity_ev 4.269

PM7_Back_Donation_Energy_ev -1.16075

PM7_Electrophilicity_ev 1.9625631057505923

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(1~{S})-1-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide

SMILES C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CCCNC(=N)N

InChI 1/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/f/h21,23-26H,22H2

InChI_3D 1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:9,10,7,8,6,11,12,15,14,13,1,20,19,2,16,18,17,3,4,5,21,22,26,24,23,25,27,28,29,30/E:(1,2)(3,4)(21,22)/F:m/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;;;;;s11;;;s11;s1s12;s3s13;s4s14;s7s8s13;s9s10s14;w5;s5;s3s16;s2s18;s4s17;s5s15;d1;d2;d3;d4;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s25;s26;/rC:;-5.7321,-1.4641,0;-1.366,.634,0;-3.7321,.268,0;2.9641,-3.866,0;-6.2321,-.5981,0;-.366,2.366,0;-.7321,3.7321,0;-3,-2.4641,0;-1.634,-2.0981,0;1.2321,-1.866,0;.366,-1.366,0;-1.7321,2,0;-3.366,-1.0981,0;2.0981,-2.366,0;-.5,-.866,0;-2.2321,1.134,0;-4.2321,-.5981,0;-1.2321,2.866,0;-2.5,-1.5981,0;2.0981,-4.366,0;3.8301,-4.366,0;-1.366,-.366,0;-4.7321,-1.4641,0;-2.7321,.2679,0;2.9641,-2.866,0;1,0,0;-6.2321,-2.3301,0;-.5,1.134,0;-4.2321,1.134,0;-.25,.433,0;-5.799,-.3481,0;-6.6651,-.8481,0;-6.4821,-.1651,0;-.616,1.933,0;-.116,2.799,0;.067,2.116,0;-.299,3.4821,0;-1.1651,3.9821,0;-.4821,4.1651,0;-3.433,-2.2141,0;-2.567,-2.7141,0;-3.25,-2.8971,0;-1.884,-2.5311,0;-1.384,-1.6651,0;-1.201,-2.3481,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;-1.299,1.75,0;-2.1651,2.25,0;-3.116,-.6651,0;-3.616,-1.5311,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;-2.6651,1.384,0;-4.6651,-.3481,0;-1.6651,3.116,0;-2.25,-1.1651,0;1.6651,-4.116,0;4.2631,-4.116,0;3.8301,-4.866,0;-1.799,-.616,0;-4.4821,-1.8971,0;-2.4821,-.1651,0;3.3971,-2.616,0;

Duplicates DB16961_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16961_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16961_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16961_s0_p0.sdf

Formula	C₂₀H₃₈N₆O₄
MW	426.56
InChIKey	GDBQQVLCIARPGH-LRUIDNMYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.11
logP	2.3787
PSA	166.27
MR	116.559
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.44176
PM7_Total_Energy_ev	-5269.64394
PM7_Electronic_Energy_ev	-49925.05541
PM7_Dipole_Debye	6.86694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	0.374
PM7_COSMO_Area_square_ang	451.21
PM7_COSMO_Volue_cubic_ang	565.87
PM7_Electron_Affinity_ev	-0.374
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	9.286
PM7_Global_Hardness_ev	4.643
PM7_Global_Softness_ev	0.21537798836958863
PM7_Chemical_Potential_ev	-4.269
PM7_Electronigativity_ev	4.269
PM7_Back_Donation_Energy_ev	-1.16075
PM7_Electrophilicity_ev	1.9625631057505923
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-1-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide
SMILES	C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CCCNC(=N)N
InChI	1/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/f/h21,23-26H,22H2
InChI_3D	1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:9,10,7,8,6,11,12,15,14,13,1,20,19,2,16,18,17,3,4,5,21,22,26,24,23,25,27,28,29,30/E:(1,2)(3,4)(21,22)/F:m/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;;;;;s11;;;s11;s1s12;s3s13;s4s14;s7s8s13;s9s10s14;w5;s5;s3s16;s2s18;s4s17;s5s15;d1;d2;d3;d4;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s25;s26;/rC:;-5.7321,-1.4641,0;-1.366,.634,0;-3.7321,.268,0;2.9641,-3.866,0;-6.2321,-.5981,0;-.366,2.366,0;-.7321,3.7321,0;-3,-2.4641,0;-1.634,-2.0981,0;1.2321,-1.866,0;.366,-1.366,0;-1.7321,2,0;-3.366,-1.0981,0;2.0981,-2.366,0;-.5,-.866,0;-2.2321,1.134,0;-4.2321,-.5981,0;-1.2321,2.866,0;-2.5,-1.5981,0;2.0981,-4.366,0;3.8301,-4.366,0;-1.366,-.366,0;-4.7321,-1.4641,0;-2.7321,.2679,0;2.9641,-2.866,0;1,0,0;-6.2321,-2.3301,0;-.5,1.134,0;-4.2321,1.134,0;-.25,.433,0;-5.799,-.3481,0;-6.6651,-.8481,0;-6.4821,-.1651,0;-.616,1.933,0;-.116,2.799,0;.067,2.116,0;-.299,3.4821,0;-1.1651,3.9821,0;-.4821,4.1651,0;-3.433,-2.2141,0;-2.567,-2.7141,0;-3.25,-2.8971,0;-1.884,-2.5311,0;-1.384,-1.6651,0;-1.201,-2.3481,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;-1.299,1.75,0;-2.1651,2.25,0;-3.116,-.6651,0;-3.616,-1.5311,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;-2.6651,1.384,0;-4.6651,-.3481,0;-1.6651,3.116,0;-2.25,-1.1651,0;1.6651,-4.116,0;4.2631,-4.116,0;3.8301,-4.866,0;-1.799,-.616,0;-4.4821,-1.8971,0;-2.4821,-.1651,0;3.3971,-2.616,0;
Duplicates	DB16961_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16961_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16961_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16961_s0_p0.sdf