CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188119_s0_p0 (102483)

Formula C₂₃H₃₇N₇O₅S

MW 523.65

InChIKey UWTASUKCZNGRDU-INYLRIOHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -4.67

logP 2.1956

PSA 240.32

MR 138.495

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.95346

PM7_Total_Energy_ev -6282.83487

PM7_Electronic_Energy_ev -65350.69707

PM7_Dipole_Debye 7.33278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 471.08

PM7_COSMO_Volue_cubic_ang 657.88

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.132

PM7_Electronigativity_ev 4.132

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.0034527106313074

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-amino-4-methylsulfanyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoic acid

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

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

InChI 1/C23H37N7O5S/c1-14(22(34)35)28-21(33)18(13-15-7-4-3-5-8-15)30-20(32)17(9-6-11-27-23(25)26)29-19(31)16(24)10-12-36-2/h3-5,7-8,14,16-18H,6,9-13,24H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)(H4,25,26,27)/f/h28-30,34H,25-26H2

InChI_3D 1S/C23H37N7O5S/c1-14(22(34)35)28-21(33)18(13-15-7-4-3-5-8-15)30-20(32)17(9-6-11-27-23(25)26)29-19(31)16(24)10-12-36-2/h3-5,7-8,14,16-18H,6,9-13,24H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)(H4,25,26,27)/t14-,16+,17-,18-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,15,4,5,16,17,18,19,14,23,6,21,20,22,8,7,9,10,11,27,25,26,24,30,28,29,32,31,33,34,35,36/E:(4,5)(7,8)(25,26)(34,35)/F:12,13,1,2,3,15,4,5,16,17,18,19,14,23,6,21,20,22,8,7,9,10,11,27,25,26,24,30,28,29,32,31,33,35,34,36/E:(4,5)(7,8)(25,26)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;;s15;s17;s7s16;s8s17;s9s14;s10s12;d11s18;s11;s11;s21;s8s20;s7s22;s9s23;d7;d8;d9;d10;s10;s13s19;s1;s2;s3;s4;s5;s12;s12;s12;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;s29;s30;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.134,4.5104,0;1.366,6.3764,0;-2,3.0104,0;-3.5,1.1444,0;-4.634,6.3764,0;-4.5,2.1444,0;2.366,10.3764,0;0,3.0104,0;-2.134,5.5104,0;-1.134,5.5104,0;2.366,7.3764,0;-3.134,5.5104,0;2.366,8.3764,0;-.134,5.5104,0;2.366,6.3764,0;-1,3.0104,0;-3.5,2.1444,0;-4.134,5.5104,0;-5.634,6.3764,0;-4.134,7.2425,0;3.366,6.3764,0;.866,5.5104,0;-1,4.0104,0;-2.5,2.1444,0;.7321,4.0104,0;.866,7.2425,0;-2.5,3.8764,0;-2.634,.6444,0;-4.366,.6444,0;2.366,9.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,2.6444,0;-4.5,1.6444,0;-5,2.1444,0;1.866,10.3764,0;2.866,10.3764,0;2.366,10.8764,0;0,3.5104,0;.5,3.0104,0;-2.134,6.0104,0;-2.134,5.0104,0;-1.134,5.0104,0;-1.134,6.0104,0;2.866,7.3764,0;1.866,7.3764,0;-3.134,5.0104,0;-3.134,6.0104,0;1.866,8.3764,0;2.866,8.3764,0;-.134,6.0104,0;2.366,5.8764,0;-1,2.5104,0;-3.5,2.6444,0;-5.884,5.9434,0;-5.884,6.8094,0;-4.384,7.6755,0;-3.634,7.2425,0;3.616,5.9434,0;3.616,6.8094,0;1.116,5.0774,0;-1.433,4.2604,0;-2.25,1.7114,0;-4.366,.1444,0;

Duplicates ChEBI188119_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188119_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188119_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188119_s0_p0.sdf

Formula	C₂₃H₃₇N₇O₅S
MW	523.65
InChIKey	UWTASUKCZNGRDU-INYLRIOHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-4.67
logP	2.1956
PSA	240.32
MR	138.495
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.95346
PM7_Total_Energy_ev	-6282.83487
PM7_Electronic_Energy_ev	-65350.69707
PM7_Dipole_Debye	7.33278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	471.08
PM7_COSMO_Volue_cubic_ang	657.88
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.132
PM7_Electronigativity_ev	4.132
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.0034527106313074
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-amino-4-methylsulfanyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)N
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1)CCCN=C(N)N)N
InChI	1/C23H37N7O5S/c1-14(22(34)35)28-21(33)18(13-15-7-4-3-5-8-15)30-20(32)17(9-6-11-27-23(25)26)29-19(31)16(24)10-12-36-2/h3-5,7-8,14,16-18H,6,9-13,24H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)(H4,25,26,27)/f/h28-30,34H,25-26H2
InChI_3D	1S/C23H37N7O5S/c1-14(22(34)35)28-21(33)18(13-15-7-4-3-5-8-15)30-20(32)17(9-6-11-27-23(25)26)29-19(31)16(24)10-12-36-2/h3-5,7-8,14,16-18H,6,9-13,24H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)(H4,25,26,27)/t14-,16+,17-,18-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,15,4,5,16,17,18,19,14,23,6,21,20,22,8,7,9,10,11,27,25,26,24,30,28,29,32,31,33,34,35,36/E:(4,5)(7,8)(25,26)(34,35)/F:12,13,1,2,3,15,4,5,16,17,18,19,14,23,6,21,20,22,8,7,9,10,11,27,25,26,24,30,28,29,32,31,33,35,34,36/E:(4,5)(7,8)(25,26)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;;s15;s17;s7s16;s8s17;s9s14;s10s12;d11s18;s11;s11;s21;s8s20;s7s22;s9s23;d7;d8;d9;d10;s10;s13s19;s1;s2;s3;s4;s5;s12;s12;s12;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;s29;s30;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.134,4.5104,0;1.366,6.3764,0;-2,3.0104,0;-3.5,1.1444,0;-4.634,6.3764,0;-4.5,2.1444,0;2.366,10.3764,0;0,3.0104,0;-2.134,5.5104,0;-1.134,5.5104,0;2.366,7.3764,0;-3.134,5.5104,0;2.366,8.3764,0;-.134,5.5104,0;2.366,6.3764,0;-1,3.0104,0;-3.5,2.1444,0;-4.134,5.5104,0;-5.634,6.3764,0;-4.134,7.2425,0;3.366,6.3764,0;.866,5.5104,0;-1,4.0104,0;-2.5,2.1444,0;.7321,4.0104,0;.866,7.2425,0;-2.5,3.8764,0;-2.634,.6444,0;-4.366,.6444,0;2.366,9.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,2.6444,0;-4.5,1.6444,0;-5,2.1444,0;1.866,10.3764,0;2.866,10.3764,0;2.366,10.8764,0;0,3.5104,0;.5,3.0104,0;-2.134,6.0104,0;-2.134,5.0104,0;-1.134,5.0104,0;-1.134,6.0104,0;2.866,7.3764,0;1.866,7.3764,0;-3.134,5.0104,0;-3.134,6.0104,0;1.866,8.3764,0;2.866,8.3764,0;-.134,6.0104,0;2.366,5.8764,0;-1,2.5104,0;-3.5,2.6444,0;-5.884,5.9434,0;-5.884,6.8094,0;-4.384,7.6755,0;-3.634,7.2425,0;3.616,5.9434,0;3.616,6.8094,0;1.116,5.0774,0;-1.433,4.2604,0;-2.25,1.7114,0;-4.366,.1444,0;
Duplicates	ChEBI188119_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188119_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188119_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188119_s0_p0.sdf