CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182978_s0_p0 (97866)

Formula C₂₃H₃₆N₈O₆

MW 520.59

InChIKey UNZNFYLFNRNPBS-OJCPTLBVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -6.48

logP 1.4083

PSA 258.11

MR 133.811

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.2881

PM7_Total_Energy_ev -6574.52712

PM7_Electronic_Energy_ev -62845.93356

PM7_Dipole_Debye 8.42604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev 0.266

PM7_COSMO_Area_square_ang 514.84

PM7_COSMO_Volue_cubic_ang 641.41

PM7_Electron_Affinity_ev -0.266

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 9.385

PM7_Global_Hardness_ev 4.6925

PM7_Global_Softness_ev 0.21310602024507191

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -1.173125

PM7_Electrophilicity_ev 2.08778926478423

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-5-amino-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCN=C(N)N)C)CCC(=O)N)N

Canonical_SMILES NC(=O)CC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)C)NC(=O)[C@H](Cc1ccccc1)N

InChI 1/C23H36N8O6/c1-13(19(33)31-17(22(36)37)8-5-11-28-23(26)27)29-21(35)16(9-10-18(25)32)30-20(34)15(24)12-14-6-3-2-4-7-14/h2-4,6-7,13,15-17H,5,8-12,24H2,1H3,(H2,25,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37)(H4,26,27,28)/f/h29-31,36H,25-27H2

InChI_3D 1S/C23H36N8O6/c1-13(19(33)31-17(22(36)37)8-5-11-28-23(26)27)29-21(35)16(9-10-18(25)32)30-20(34)15(24)12-14-6-3-2-4-7-14/h2-4,6-7,13,15-17H,5,8-12,24H2,1H3,(H2,25,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37)(H4,26,27,28)/t13-,15+,16+,17+/m1/s1

AuxInfo 1/1/N:13,1,2,3,17,4,5,18,16,15,19,14,22,6,20,21,23,7,10,8,9,11,12,28,25,26,27,24,30,29,31,32,35,33,34,36,37/E:(3,4)(6,7)(26,27)(36,37)/F:13,1,2,3,17,4,5,18,16,15,19,14,22,6,20,21,23,7,10,8,9,11,12,28,25,26,27,24,30,29,31,32,35,33,34,37,36/E:(3,4)(6,7)(26,27)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s7;s15;;s17;s17;s8s14;s9s16;s10s13;s11s18;d12s19;s7;s12;s12;s20;s8s21;s9s22;s10s23;d7;d8;d9;d10;d11;s11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.866,7.2604,0;0,5.7604,0;-.866,8.2604,0;1,9.7604,0;2.5,11.6264,0;6,10.4925,0;-1,9.7604,0;0,3.7604,0;-2.866,7.2604,0;-1.866,7.2604,0;3.5,9.6264,0;2.5,9.6264,0;4.5,9.6264,0;0,4.7604,0;-.866,7.2604,0;0,9.7604,0;2.5,10.6264,0;5.5,9.6264,0;-4.366,6.3944,0;7,10.4925,0;5.5,11.3585,0;-1,4.7604,0;-.866,6.2604,0;0,8.7604,0;1.5,10.6264,0;-4.366,8.1264,0;.866,6.2604,0;-1.7321,8.7604,0;1.5,8.8944,0;1.634,12.1264,0;3.366,12.1264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,9.2604,0;-1,10.2604,0;-1.5,9.7604,0;.5,3.7604,0;-.5,3.7604,0;-2.866,6.7604,0;-2.866,7.7604,0;-1.866,6.7604,0;-1.866,7.7604,0;3.5,9.1264,0;3.5,10.1264,0;2,9.6264,0;2.5,9.1264,0;4.5,9.1264,0;4.5,10.1264,0;.5,4.7604,0;-.366,7.2604,0;0,10.2604,0;3,10.6264,0;-4.116,5.9614,0;-4.866,6.3944,0;7.25,10.0594,0;7.25,10.9255,0;5.75,11.7915,0;5,11.3585,0;-1.25,5.1934,0;-1.25,4.3274,0;-1.299,6.0104,0;.433,8.5104,0;1.25,11.0594,0;3.366,12.6264,0;

Duplicates ChEBI182978_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182978_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182978_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182978_s0_p0.sdf

Formula	C₂₃H₃₆N₈O₆
MW	520.59
InChIKey	UNZNFYLFNRNPBS-OJCPTLBVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-6.48
logP	1.4083
PSA	258.11
MR	133.811
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.2881
PM7_Total_Energy_ev	-6574.52712
PM7_Electronic_Energy_ev	-62845.93356
PM7_Dipole_Debye	8.42604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	0.266
PM7_COSMO_Area_square_ang	514.84
PM7_COSMO_Volue_cubic_ang	641.41
PM7_Electron_Affinity_ev	-0.266
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	9.385
PM7_Global_Hardness_ev	4.6925
PM7_Global_Softness_ev	0.21310602024507191
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-1.173125
PM7_Electrophilicity_ev	2.08778926478423
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-5-amino-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCN=C(N)N)C)CCC(=O)N)N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)C)NC(=O)[C@H](Cc1ccccc1)N
InChI	1/C23H36N8O6/c1-13(19(33)31-17(22(36)37)8-5-11-28-23(26)27)29-21(35)16(9-10-18(25)32)30-20(34)15(24)12-14-6-3-2-4-7-14/h2-4,6-7,13,15-17H,5,8-12,24H2,1H3,(H2,25,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37)(H4,26,27,28)/f/h29-31,36H,25-27H2
InChI_3D	1S/C23H36N8O6/c1-13(19(33)31-17(22(36)37)8-5-11-28-23(26)27)29-21(35)16(9-10-18(25)32)30-20(34)15(24)12-14-6-3-2-4-7-14/h2-4,6-7,13,15-17H,5,8-12,24H2,1H3,(H2,25,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37)(H4,26,27,28)/t13-,15+,16+,17+/m1/s1
AuxInfo	1/1/N:13,1,2,3,17,4,5,18,16,15,19,14,22,6,20,21,23,7,10,8,9,11,12,28,25,26,27,24,30,29,31,32,35,33,34,36,37/E:(3,4)(6,7)(26,27)(36,37)/F:13,1,2,3,17,4,5,18,16,15,19,14,22,6,20,21,23,7,10,8,9,11,12,28,25,26,27,24,30,29,31,32,35,33,34,37,36/E:(3,4)(6,7)(26,27)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s7;s15;;s17;s17;s8s14;s9s16;s10s13;s11s18;d12s19;s7;s12;s12;s20;s8s21;s9s22;s10s23;d7;d8;d9;d10;d11;s11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.866,7.2604,0;0,5.7604,0;-.866,8.2604,0;1,9.7604,0;2.5,11.6264,0;6,10.4925,0;-1,9.7604,0;0,3.7604,0;-2.866,7.2604,0;-1.866,7.2604,0;3.5,9.6264,0;2.5,9.6264,0;4.5,9.6264,0;0,4.7604,0;-.866,7.2604,0;0,9.7604,0;2.5,10.6264,0;5.5,9.6264,0;-4.366,6.3944,0;7,10.4925,0;5.5,11.3585,0;-1,4.7604,0;-.866,6.2604,0;0,8.7604,0;1.5,10.6264,0;-4.366,8.1264,0;.866,6.2604,0;-1.7321,8.7604,0;1.5,8.8944,0;1.634,12.1264,0;3.366,12.1264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,9.2604,0;-1,10.2604,0;-1.5,9.7604,0;.5,3.7604,0;-.5,3.7604,0;-2.866,6.7604,0;-2.866,7.7604,0;-1.866,6.7604,0;-1.866,7.7604,0;3.5,9.1264,0;3.5,10.1264,0;2,9.6264,0;2.5,9.1264,0;4.5,9.1264,0;4.5,10.1264,0;.5,4.7604,0;-.366,7.2604,0;0,10.2604,0;3,10.6264,0;-4.116,5.9614,0;-4.866,6.3944,0;7.25,10.0594,0;7.25,10.9255,0;5.75,11.7915,0;5,11.3585,0;-1.25,5.1934,0;-1.25,4.3274,0;-1.299,6.0104,0;.433,8.5104,0;1.25,11.0594,0;3.366,12.6264,0;
Duplicates	ChEBI182978_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182978_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182978_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182978_s0_p0.sdf