CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182978_s0_p7 (97867)

Formula C₂₃H₃₇N₈O₆

MW 521.6

InChIKey UNZNFYLFNRNPBS-OBXBSDRBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -5.77

logP 0.2054

PSA 271.22

MR 136.032

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.82406

PM7_Total_Energy_ev -6582.36598

PM7_Electronic_Energy_ev -71956.77347

PM7_Dipole_Debye 8.6547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.851

PM7_LUMO_Energy_ev -2.906

PM7_COSMO_Area_square_ang 430.5

PM7_COSMO_Volue_cubic_ang 622.64

PM7_Electron_Affinity_ev 2.906

PM7_Ionization_Energy_ev 11.851

PM7_Energy_Gap_ev 8.945

PM7_Global_Hardness_ev 4.4725

PM7_Global_Softness_ev 0.22358859698155395

PM7_Chemical_Potential_ev -7.3785

PM7_Electronigativity_ev 7.3785

PM7_Back_Donation_Energy_ev -1.118125

PM7_Electrophilicity_ev 6.086334516489659

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-5-amino-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]-5-(diaminomethyleneammonio)pentanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC[NH+]=C(N)N)C)CCC(=O)N)[NH3+]

Canonical_SMILES NC(=O)CC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CCC[NH]=C(N)N)C)NC(=O)[C@H](Cc1ccccc1)[NH3+]

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)/p+1/fC23H37N8O6/h24,28-31H,25-27H2/q+1

InChI_3D 1S/C23H37N8O6/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/h2-4,6-7,13,15-17,28H,5,8-12,24,26-27H2,1H3,(H2,25,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37)/p+1/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:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,7.8764,0;-1,4.0104,0;-3.5,4.8764,0;-5,3.0104,0;-6.866,1.5104,0;-5,-2.9896,0;-5,5.0104,0;0,3.0104,0;-2.5,6.8764,0;-2.5,5.8764,0;-5.866,-.4896,0;-5.866,.5104,0;-5.866,-1.4896,0;0,4.0104,0;-2.5,4.8764,0;-5,4.0104,0;-5.866,1.5104,0;-5.866,-2.4896,0;-1.634,8.3764,0;-5,-3.9896,0;-4.134,-2.4896,0;0,5.0104,0;-1.5,4.8764,0;-4,4.0104,0;-5.866,2.5104,0;-3.366,8.3764,0;-1.5,3.1444,0;-4,5.7424,0;-4.134,2.5104,0;-7.366,.6444,0;-7.366,2.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,5.0104,0;-5.5,5.0104,0;-5,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-3,6.8764,0;-2,6.8764,0;-3,5.8764,0;-2,5.8764,0;-6.366,-.4896,0;-5.366,-.4896,0;-5.366,.5104,0;-6.366,.5104,0;-6.366,-1.4896,0;-5.366,-1.4896,0;.5,4.0104,0;-2.5,4.3764,0;-5.5,4.0104,0;-5.366,1.5104,0;-1.634,8.8764,0;-1.201,8.1264,0;-5.433,-4.2396,0;-4.567,-4.2396,0;-4.134,-1.9896,0;-3.701,-2.7396,0;.5,5.0104,0;-.5,5.0104,0;-1.25,5.3094,0;-3.75,3.5774,0;-6.299,2.7604,0;-6.299,-2.7396,0;0,5.5104,0;

Duplicates ChEBI182978_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182978_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182978_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182978_s0_p7.sdf

Formula	C₂₃H₃₇N₈O₆
MW	521.6
InChIKey	UNZNFYLFNRNPBS-OBXBSDRBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-5.77
logP	0.2054
PSA	271.22
MR	136.032
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.82406
PM7_Total_Energy_ev	-6582.36598
PM7_Electronic_Energy_ev	-71956.77347
PM7_Dipole_Debye	8.6547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.851
PM7_LUMO_Energy_ev	-2.906
PM7_COSMO_Area_square_ang	430.5
PM7_COSMO_Volue_cubic_ang	622.64
PM7_Electron_Affinity_ev	2.906
PM7_Ionization_Energy_ev	11.851
PM7_Energy_Gap_ev	8.945
PM7_Global_Hardness_ev	4.4725
PM7_Global_Softness_ev	0.22358859698155395
PM7_Chemical_Potential_ev	-7.3785
PM7_Electronigativity_ev	7.3785
PM7_Back_Donation_Energy_ev	-1.118125
PM7_Electrophilicity_ev	6.086334516489659
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-5-amino-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]-5-(diaminomethyleneammonio)pentanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC[NH+]=C(N)N)C)CCC(=O)N)[NH3+]
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CCC[NH]=C(N)N)C)NC(=O)[C@H](Cc1ccccc1)[NH3+]
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)/p+1/fC23H37N8O6/h24,28-31H,25-27H2/q+1
InChI_3D	1S/C23H37N8O6/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/h2-4,6-7,13,15-17,28H,5,8-12,24,26-27H2,1H3,(H2,25,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37)/p+1/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:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,7.8764,0;-1,4.0104,0;-3.5,4.8764,0;-5,3.0104,0;-6.866,1.5104,0;-5,-2.9896,0;-5,5.0104,0;0,3.0104,0;-2.5,6.8764,0;-2.5,5.8764,0;-5.866,-.4896,0;-5.866,.5104,0;-5.866,-1.4896,0;0,4.0104,0;-2.5,4.8764,0;-5,4.0104,0;-5.866,1.5104,0;-5.866,-2.4896,0;-1.634,8.3764,0;-5,-3.9896,0;-4.134,-2.4896,0;0,5.0104,0;-1.5,4.8764,0;-4,4.0104,0;-5.866,2.5104,0;-3.366,8.3764,0;-1.5,3.1444,0;-4,5.7424,0;-4.134,2.5104,0;-7.366,.6444,0;-7.366,2.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,5.0104,0;-5.5,5.0104,0;-5,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-3,6.8764,0;-2,6.8764,0;-3,5.8764,0;-2,5.8764,0;-6.366,-.4896,0;-5.366,-.4896,0;-5.366,.5104,0;-6.366,.5104,0;-6.366,-1.4896,0;-5.366,-1.4896,0;.5,4.0104,0;-2.5,4.3764,0;-5.5,4.0104,0;-5.366,1.5104,0;-1.634,8.8764,0;-1.201,8.1264,0;-5.433,-4.2396,0;-4.567,-4.2396,0;-4.134,-1.9896,0;-3.701,-2.7396,0;.5,5.0104,0;-.5,5.0104,0;-1.25,5.3094,0;-3.75,3.5774,0;-6.299,2.7604,0;-6.299,-2.7396,0;0,5.5104,0;
Duplicates	ChEBI182978_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182978_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182978_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182978_s0_p7.sdf