CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7352_s0_p0 (3288)

Formula C₂₃H₄₄N₆O₅

MW 484.64

InChIKey DBKWAMISRGINGJ-KFNIIOGRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.62

logP 3.7673

PSA 175.5

MR 132.492

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.26695

PM7_Total_Energy_ev -6014.84781

PM7_Electronic_Energy_ev -60994.99349

PM7_Dipole_Debye 7.47972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 514.87

PM7_COSMO_Volue_cubic_ang 649.75

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 2.1446718342591544

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-1-[[(1~{R})-1-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate

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

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

InChI 1/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/f/h24,26-29H,25H2

InChI_3D 1S/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/t16-,17+,18-/m0/s1

AuxInfo 1/1/N:6,7,8,9,10,11,12,13,14,17,15,16,1,21,22,18,19,20,2,3,4,5,23,24,25,28,26,27,29,30,31,32,33,34/E:(1,2)(3,4)(5,6,7)(24,25)/F:m/E:(1,2)(3,4)(5,6,7)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;;;s13;s1s14;s2s15;s3s16;s6s7s15;s8s9s16;s10s11s12;w4;s4;s2s18;s3s19;s4s17;s5s20;d1;d2;d3;d5;s5s23;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s25;s25;s26;s27;s28;s29;/rC:;1.2321,-.866,0;3.5981,-.5,0;-2,-5.1962,0;5.8301,.366,0;3.3301,-3.2321,0;4.6962,-2.866,0;4.2321,2.5981,0;5.5981,2.9641,0;8.4282,.866,0;7.0622,1.2321,0;8.0622,-.5,0;-1.5,-2.5981,0;-1,-1.7321,0;2.9641,-1.866,0;4.5981,1.2321,0;-2,-3.4641,0;-.5,-.866,0;2.0981,-1.366,0;4.0981,.366,0;3.8301,-2.366,0;5.0981,2.0981,0;7.5622,.366,0;-1,-5.1962,0;-2.5,-6.0622,0;.366,-1.366,0;2.5981,-.5,0;-2.5,-4.3301,0;4.9641,-.134,0;1,0,0;1.2321,.134,0;4.0981,-1.366,0;5.8301,1.366,0;6.6962,-.134,0;-.25,.433,0;2.8971,-2.9821,0;3.7631,-3.4821,0;3.0801,-3.6651,0;4.4462,-3.299,0;4.9462,-2.433,0;5.1292,-3.116,0;3.9821,2.1651,0;4.4821,3.0311,0;3.799,2.8481,0;5.1651,3.2141,0;6.0311,2.7141,0;5.8481,3.3971,0;8.6782,.433,0;8.1782,1.299,0;8.8612,1.116,0;7.4952,1.4821,0;6.8122,1.6651,0;6.6292,.9821,0;7.6292,-.75,0;8.4952,-.25,0;8.3122,-.933,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.7141,-2.299,0;3.2141,-1.433,0;5.0311,.9821,0;4.1651,1.4821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;1.8481,-1.799,0;3.6651,.616,0;4.0801,-1.933,0;5.5311,1.8481,0;-.75,-4.7631,0;-2.25,-6.4952,0;-3,-6.0622,0;.366,-1.866,0;2.3481,-.067,0;-3,-4.3301,0;4.9641,-.634,0;

Duplicates ChEBI7352_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7352_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7352_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7352_s0_p0.sdf

Formula	C₂₃H₄₄N₆O₅
MW	484.64
InChIKey	DBKWAMISRGINGJ-KFNIIOGRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.62
logP	3.7673
PSA	175.5
MR	132.492
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.26695
PM7_Total_Energy_ev	-6014.84781
PM7_Electronic_Energy_ev	-60994.99349
PM7_Dipole_Debye	7.47972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	514.87
PM7_COSMO_Volue_cubic_ang	649.75
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	2.1446718342591544
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-[[(1~{R})-1-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC(C)C)CCCNC(=N)N
InChI	1/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/f/h24,26-29H,25H2
InChI_3D	1S/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/t16-,17+,18-/m0/s1
AuxInfo	1/1/N:6,7,8,9,10,11,12,13,14,17,15,16,1,21,22,18,19,20,2,3,4,5,23,24,25,28,26,27,29,30,31,32,33,34/E:(1,2)(3,4)(5,6,7)(24,25)/F:m/E:(1,2)(3,4)(5,6,7)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;;;s13;s1s14;s2s15;s3s16;s6s7s15;s8s9s16;s10s11s12;w4;s4;s2s18;s3s19;s4s17;s5s20;d1;d2;d3;d5;s5s23;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s25;s25;s26;s27;s28;s29;/rC:;1.2321,-.866,0;3.5981,-.5,0;-2,-5.1962,0;5.8301,.366,0;3.3301,-3.2321,0;4.6962,-2.866,0;4.2321,2.5981,0;5.5981,2.9641,0;8.4282,.866,0;7.0622,1.2321,0;8.0622,-.5,0;-1.5,-2.5981,0;-1,-1.7321,0;2.9641,-1.866,0;4.5981,1.2321,0;-2,-3.4641,0;-.5,-.866,0;2.0981,-1.366,0;4.0981,.366,0;3.8301,-2.366,0;5.0981,2.0981,0;7.5622,.366,0;-1,-5.1962,0;-2.5,-6.0622,0;.366,-1.366,0;2.5981,-.5,0;-2.5,-4.3301,0;4.9641,-.134,0;1,0,0;1.2321,.134,0;4.0981,-1.366,0;5.8301,1.366,0;6.6962,-.134,0;-.25,.433,0;2.8971,-2.9821,0;3.7631,-3.4821,0;3.0801,-3.6651,0;4.4462,-3.299,0;4.9462,-2.433,0;5.1292,-3.116,0;3.9821,2.1651,0;4.4821,3.0311,0;3.799,2.8481,0;5.1651,3.2141,0;6.0311,2.7141,0;5.8481,3.3971,0;8.6782,.433,0;8.1782,1.299,0;8.8612,1.116,0;7.4952,1.4821,0;6.8122,1.6651,0;6.6292,.9821,0;7.6292,-.75,0;8.4952,-.25,0;8.3122,-.933,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.7141,-2.299,0;3.2141,-1.433,0;5.0311,.9821,0;4.1651,1.4821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;1.8481,-1.799,0;3.6651,.616,0;4.0801,-1.933,0;5.5311,1.8481,0;-.75,-4.7631,0;-2.25,-6.4952,0;-3,-6.0622,0;.366,-1.866,0;2.3481,-.067,0;-3,-4.3301,0;4.9641,-.634,0;
Duplicates	ChEBI7352_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7352_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7352_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7352_s0_p0.sdf