CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10094_s0_p0 (4645)

Formula C₂₀H₃₂N₈O₅

MW 464.52

InChIKey BIRZKUUPHCQOPK-HRVGRWKMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 13

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.2

logP 2.541

PSA 228.53

MR 121.348

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.68486

PM7_Total_Energy_ev -5854.51309

PM7_Electronic_Energy_ev -52835.06311

PM7_Dipole_Debye 3.40403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 468.63

PM7_COSMO_Volue_cubic_ang 568.88

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 2.440256549720925

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCCNC(=N)N

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)OCc1ccccc1

InChI 1/C20H32N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15H,4-5,8-12H2,(H,27,29)(H,28,32)(H,30,31)(H4,21,22,25)(H4,23,24,26)/f/h21,23,25-28,30H,22,24H2

InChI_3D 1S/C20H32N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15H,4-5,8-12H2,(H,27,29)(H,28,32)(H,30,31)(H4,21,22,25)(H4,23,24,26)/t14-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,13,14,4,5,15,16,17,18,12,6,19,20,7,8,9,10,11,21,23,22,24,26,27,25,28,29,30,32,31,33/E:(2,3)(6,7)(21,22)(23,24)(30,31)/F:1,2,3,13,14,4,5,15,16,17,18,12,6,19,20,7,8,9,10,11,21,23,22,24,26,27,25,28,29,32,30,31,33/E:(2,3)(6,7)/rA:65cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;;;s13;s14;s13;s14;s7s15;s8s16;w9;w10;s9;s10;s7s20;s9s17;s10s18;s11s19;d7;d8;d11;s8;s11s12;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s26;s27;s28;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,5.0104,0;3.8301,7.3764,0;5.5981,1.0463,0;7.7942,9.5104,0;.866,4.5104,0;0,3.0104,0;3.5981,2.7783,0;6.0622,7.5104,0;3.0981,3.6444,0;5.1962,7.0104,0;4.0981,1.9123,0;6.9282,8.0104,0;2.5981,4.5104,0;4.3301,6.5104,0;6.0981,1.9123,0;6.9282,10.0104,0;6.0981,.1803,0;8.6603,10.0104,0;3.4641,6.0104,0;4.5981,1.0463,0;7.7942,8.5104,0;1.7321,4.0104,0;4.3301,4.5104,0;4.3301,8.2425,0;.866,5.5104,0;2.8301,7.3764,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;4.0311,3.0283,0;3.1651,2.5283,0;5.8122,7.9434,0;6.3122,7.0774,0;2.6651,3.3944,0;3.5311,3.8944,0;5.4462,6.5774,0;4.9462,7.4434,0;4.5311,2.1623,0;3.6651,1.6623,0;6.6782,8.4434,0;7.1782,7.5774,0;2.3481,4.9434,0;4.5801,6.0774,0;5.8481,2.3453,0;6.4952,9.7604,0;6.5981,.1803,0;5.8481,-.2527,0;8.6603,10.5104,0;9.0933,9.7604,0;3.0311,6.2604,0;4.3481,.6133,0;8.2272,8.2604,0;1.7321,3.5104,0;2.5801,7.8094,0;

Duplicates ChEBI10094_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10094_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10094_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10094_s0_p0.sdf

Formula	C₂₀H₃₂N₈O₅
MW	464.52
InChIKey	BIRZKUUPHCQOPK-HRVGRWKMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	13
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.2
logP	2.541
PSA	228.53
MR	121.348
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.68486
PM7_Total_Energy_ev	-5854.51309
PM7_Electronic_Energy_ev	-52835.06311
PM7_Dipole_Debye	3.40403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	468.63
PM7_COSMO_Volue_cubic_ang	568.88
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	2.440256549720925
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCCNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)OCc1ccccc1
InChI	1/C20H32N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15H,4-5,8-12H2,(H,27,29)(H,28,32)(H,30,31)(H4,21,22,25)(H4,23,24,26)/f/h21,23,25-28,30H,22,24H2
InChI_3D	1S/C20H32N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15H,4-5,8-12H2,(H,27,29)(H,28,32)(H,30,31)(H4,21,22,25)(H4,23,24,26)/t14-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,13,14,4,5,15,16,17,18,12,6,19,20,7,8,9,10,11,21,23,22,24,26,27,25,28,29,30,32,31,33/E:(2,3)(6,7)(21,22)(23,24)(30,31)/F:1,2,3,13,14,4,5,15,16,17,18,12,6,19,20,7,8,9,10,11,21,23,22,24,26,27,25,28,29,32,30,31,33/E:(2,3)(6,7)/rA:65cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;;;s13;s14;s13;s14;s7s15;s8s16;w9;w10;s9;s10;s7s20;s9s17;s10s18;s11s19;d7;d8;d11;s8;s11s12;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s26;s27;s28;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,5.0104,0;3.8301,7.3764,0;5.5981,1.0463,0;7.7942,9.5104,0;.866,4.5104,0;0,3.0104,0;3.5981,2.7783,0;6.0622,7.5104,0;3.0981,3.6444,0;5.1962,7.0104,0;4.0981,1.9123,0;6.9282,8.0104,0;2.5981,4.5104,0;4.3301,6.5104,0;6.0981,1.9123,0;6.9282,10.0104,0;6.0981,.1803,0;8.6603,10.0104,0;3.4641,6.0104,0;4.5981,1.0463,0;7.7942,8.5104,0;1.7321,4.0104,0;4.3301,4.5104,0;4.3301,8.2425,0;.866,5.5104,0;2.8301,7.3764,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;4.0311,3.0283,0;3.1651,2.5283,0;5.8122,7.9434,0;6.3122,7.0774,0;2.6651,3.3944,0;3.5311,3.8944,0;5.4462,6.5774,0;4.9462,7.4434,0;4.5311,2.1623,0;3.6651,1.6623,0;6.6782,8.4434,0;7.1782,7.5774,0;2.3481,4.9434,0;4.5801,6.0774,0;5.8481,2.3453,0;6.4952,9.7604,0;6.5981,.1803,0;5.8481,-.2527,0;8.6603,10.5104,0;9.0933,9.7604,0;3.0311,6.2604,0;4.3481,.6133,0;8.2272,8.2604,0;1.7321,3.5104,0;2.5801,7.8094,0;
Duplicates	ChEBI10094_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10094_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10094_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10094_s0_p0.sdf