CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180589_s0_p0 (96389)

Formula C₁₆H₂₈N₈O₈

MW 460.45

InChIKey DBLPNHGKMDHWNZ-XRLCYEHRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 16

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -12.11

logP -1.1383

PSA 295.41

MR 106.289

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.50907

PM7_Total_Energy_ev -6197.6459

PM7_Electronic_Energy_ev -54441.21088

PM7_Dipole_Debye 5.28434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev 0.327

PM7_COSMO_Area_square_ang 421.58

PM7_COSMO_Volue_cubic_ang 523.3

PM7_Electron_Affinity_ev -0.327

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 9.44

PM7_Global_Hardness_ev 4.72

PM7_Global_Softness_ev 0.211864406779661

PM7_Chemical_Potential_ev -4.393

PM7_Electronigativity_ev 4.393

PM7_Back_Donation_Energy_ev -1.18

PM7_Electrophilicity_ev 2.0443272245762714

OPENEYE_Name (3~{S})-3-amino-4-[[2-[[(1~{S})-1-[[(1~{S})-3-amino-1-carboxy-3-oxo-propyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES C(=O)(CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(=O)O)N)N

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCCN=C(N)N)CNC(=O)[C@H](CC(=O)O)N

InChI 1/C16H28N8O8/c17-7(4-12(27)28)13(29)22-6-11(26)23-8(2-1-3-21-16(19)20)14(30)24-9(15(31)32)5-10(18)25/h7-9H,1-6,17H2,(H2,18,25)(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32)(H4,19,20,21)/f/h22-24,27,31H,18-20H2

InChI_3D 1S/C16H28N8O8/c17-7(4-12(27)28)13(29)22-6-11(26)23-8(2-1-3-21-16(19)20)14(30)24-9(15(31)32)5-10(18)25/h7-9H,1-6,17H2,(H2,18,25)(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32)(H4,19,20,21)/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:11,12,13,10,8,9,14,15,16,1,2,5,3,4,6,7,21,18,19,20,17,22,23,24,25,26,29,31,27,28,30,32/E:(19,20)(27,28)(31,32)/F:11,12,13,10,8,9,14,15,16,1,2,5,3,4,6,7,21,18,19,20,17,22,23,24,25,26,31,29,27,28,32,30/E:(19,20)/rA:60cCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s5;;s11;s11;s3s10;s4s12;s6s8;d7s13;s1;s7;s7;s14;s3s9;s2s15;s4s16;d1;d2;d3;d4;d5;d6;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s31;s32;/rC:;-4.4641,.2679,0;-6.1962,2.2679,0;-2.7321,-1.7321,0;-8.7942,3.768,0;-.134,-2.2321,0;-6.5981,-4.6962,0;-.5,-.866,0;-5.3301,.7679,0;-7.9282,3.268,0;-4.5981,-2.9641,0;-4.0981,-2.0981,0;-5.0981,-3.8301,0;-7.0622,2.7679,0;-3.5981,-1.2321,0;-1,-1.7321,0;-5.5981,-4.6962,0;-.5,.866,0;-7.0981,-5.5622,0;-7.0981,-3.8301,0;-6.5622,3.634,0;-6.1962,1.2679,0;-4.4641,-.7321,0;-1.866,-1.2321,0;1,0,0;-3.5981,.7679,0;-5.3301,2.7679,0;-2.7321,-2.7321,0;-9.6603,3.268,0;-.134,-3.2321,0;-8.7942,4.768,0;.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-5.0801,1.201,0;-5.5801,.3349,0;-8.1782,2.8349,0;-7.6782,3.701,0;-4.1651,-3.2141,0;-5.0311,-2.7141,0;-4.5311,-1.8481,0;-3.6651,-2.3481,0;-4.6651,-4.0801,0;-5.5311,-3.5801,0;-7.3122,2.3349,0;-3.3481,-.799,0;-1.25,-2.1651,0;-.25,1.299,0;-1,.866,0;-6.8481,-5.9952,0;-7.5981,-5.5622,0;-7.5981,-3.8301,0;-6.8481,-3.3971,0;-6.0622,3.634,0;-6.8122,4.067,0;-6.6292,1.0179,0;-4.8971,-.9821,0;-1.866,-.7321,0;-9.2272,5.018,0;1.1651,-1.9821,0;

Duplicates ChEBI180589_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180589_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180589_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180589_s0_p0.sdf

Formula	C₁₆H₂₈N₈O₈
MW	460.45
InChIKey	DBLPNHGKMDHWNZ-XRLCYEHRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	16
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-12.11
logP	-1.1383
PSA	295.41
MR	106.289
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.50907
PM7_Total_Energy_ev	-6197.6459
PM7_Electronic_Energy_ev	-54441.21088
PM7_Dipole_Debye	5.28434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	0.327
PM7_COSMO_Area_square_ang	421.58
PM7_COSMO_Volue_cubic_ang	523.3
PM7_Electron_Affinity_ev	-0.327
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	9.44
PM7_Global_Hardness_ev	4.72
PM7_Global_Softness_ev	0.211864406779661
PM7_Chemical_Potential_ev	-4.393
PM7_Electronigativity_ev	4.393
PM7_Back_Donation_Energy_ev	-1.18
PM7_Electrophilicity_ev	2.0443272245762714
OPENEYE_Name	(3~{S})-3-amino-4-[[2-[[(1~{S})-1-[[(1~{S})-3-amino-1-carboxy-3-oxo-propyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(=O)O)N)N
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCCN=C(N)N)CNC(=O)[C@H](CC(=O)O)N
InChI	1/C16H28N8O8/c17-7(4-12(27)28)13(29)22-6-11(26)23-8(2-1-3-21-16(19)20)14(30)24-9(15(31)32)5-10(18)25/h7-9H,1-6,17H2,(H2,18,25)(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32)(H4,19,20,21)/f/h22-24,27,31H,18-20H2
InChI_3D	1S/C16H28N8O8/c17-7(4-12(27)28)13(29)22-6-11(26)23-8(2-1-3-21-16(19)20)14(30)24-9(15(31)32)5-10(18)25/h7-9H,1-6,17H2,(H2,18,25)(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32)(H4,19,20,21)/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:11,12,13,10,8,9,14,15,16,1,2,5,3,4,6,7,21,18,19,20,17,22,23,24,25,26,29,31,27,28,30,32/E:(19,20)(27,28)(31,32)/F:11,12,13,10,8,9,14,15,16,1,2,5,3,4,6,7,21,18,19,20,17,22,23,24,25,26,31,29,27,28,32,30/E:(19,20)/rA:60cCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s5;;s11;s11;s3s10;s4s12;s6s8;d7s13;s1;s7;s7;s14;s3s9;s2s15;s4s16;d1;d2;d3;d4;d5;d6;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s31;s32;/rC:;-4.4641,.2679,0;-6.1962,2.2679,0;-2.7321,-1.7321,0;-8.7942,3.768,0;-.134,-2.2321,0;-6.5981,-4.6962,0;-.5,-.866,0;-5.3301,.7679,0;-7.9282,3.268,0;-4.5981,-2.9641,0;-4.0981,-2.0981,0;-5.0981,-3.8301,0;-7.0622,2.7679,0;-3.5981,-1.2321,0;-1,-1.7321,0;-5.5981,-4.6962,0;-.5,.866,0;-7.0981,-5.5622,0;-7.0981,-3.8301,0;-6.5622,3.634,0;-6.1962,1.2679,0;-4.4641,-.7321,0;-1.866,-1.2321,0;1,0,0;-3.5981,.7679,0;-5.3301,2.7679,0;-2.7321,-2.7321,0;-9.6603,3.268,0;-.134,-3.2321,0;-8.7942,4.768,0;.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-5.0801,1.201,0;-5.5801,.3349,0;-8.1782,2.8349,0;-7.6782,3.701,0;-4.1651,-3.2141,0;-5.0311,-2.7141,0;-4.5311,-1.8481,0;-3.6651,-2.3481,0;-4.6651,-4.0801,0;-5.5311,-3.5801,0;-7.3122,2.3349,0;-3.3481,-.799,0;-1.25,-2.1651,0;-.25,1.299,0;-1,.866,0;-6.8481,-5.9952,0;-7.5981,-5.5622,0;-7.5981,-3.8301,0;-6.8481,-3.3971,0;-6.0622,3.634,0;-6.8122,4.067,0;-6.6292,1.0179,0;-4.8971,-.9821,0;-1.866,-.7321,0;-9.2272,5.018,0;1.1651,-1.9821,0;
Duplicates	ChEBI180589_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180589_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180589_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180589_s0_p0.sdf