CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191175_p0 (105036)

Formula C₂₂H₃₅N₅O₄S

MW 465.61

InChIKey JIJRURCWBONLPN-VHQWDMRRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 2.5

PSA 181.71

MR 125.724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.22381

PM7_Total_Energy_ev -5465.81713

PM7_Electronic_Energy_ev -52658.61271

PM7_Dipole_Debye 3.36091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev 0.158

PM7_COSMO_Area_square_ang 452.2

PM7_COSMO_Volue_cubic_ang 598.31

PM7_Electron_Affinity_ev -0.158

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -4.1575

PM7_Electronigativity_ev 4.1575

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 2.0026423647317806

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]acetyl]amino]-~{N}-[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]-4-methyl-pentanamide

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

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

InChI 1/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)/f/h25-27H,24H2

InChI_3D 1S/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)/t16-,17-,18-/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,16,18,17,14,15,22,6,20,19,21,7,8,9,10,24,23,25,26,27,28,29,30,31,32/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s7;;;s16;s8s16;s9s14;s10s17;s11s12s17;s8;s20;s9s15;s7s21;s10s19;d7;d8;d9;d10;s13s18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,7.5104,0;-1.2321,11.6085,0;0,5.0104,0;-.7321,9.0104,0;-3.7321,8.0104,0;-4.7321,9.0104,0;2.732,12.7424,0;0,3.0104,0;-.866,6.5104,0;.134,11.2424,0;-2.7321,9.0104,0;1,11.7424,0;-.7321,10.7424,0;0,4.0104,0;-1.7321,9.0104,0;-3.7321,9.0104,0;-2.2321,11.6085,0;1,4.0104,0;-.866,5.5104,0;-1.7321,8.0104,0;-.2321,9.8764,0;0,8.0104,0;-.7321,12.4745,0;.866,5.5104,0;-.2321,8.1444,0;1.866,12.2424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2321,8.0104,0;-4.2321,8.0104,0;-3.7321,7.5104,0;-4.7321,8.5104,0;-4.7321,9.5104,0;-5.2321,9.0104,0;2.982,12.3094,0;2.482,13.1755,0;3.1651,12.9924,0;.5,3.0104,0;-.5,3.0104,0;-.366,6.5104,0;-1.366,6.5104,0;-.116,11.6755,0;.384,10.8094,0;-2.7321,8.5104,0;-2.7321,9.5104,0;1.25,11.3094,0;.75,12.1755,0;-1.1651,10.4924,0;-.5,4.0104,0;-1.7321,9.5104,0;-3.7321,9.5104,0;-2.4821,11.1755,0;-2.4821,12.0415,0;1.25,4.4434,0;1.25,3.5774,0;-1.299,5.2604,0;-2.1651,7.7604,0;.2679,9.8764,0;

Duplicates ChEBI191175_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191175_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191175_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191175_p0.sdf

Formula	C₂₂H₃₅N₅O₄S
MW	465.61
InChIKey	JIJRURCWBONLPN-VHQWDMRRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	2.5
PSA	181.71
MR	125.724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.22381
PM7_Total_Energy_ev	-5465.81713
PM7_Electronic_Energy_ev	-52658.61271
PM7_Dipole_Debye	3.36091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	0.158
PM7_COSMO_Area_square_ang	452.2
PM7_COSMO_Volue_cubic_ang	598.31
PM7_Electron_Affinity_ev	-0.158
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-4.1575
PM7_Electronigativity_ev	4.1575
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	2.0026423647317806
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]acetyl]amino]-~{N}-[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)N
Canonical_SMILES	CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)N)CC(C)C
InChI	1/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)/f/h25-27H,24H2
InChI_3D	1S/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)/t16-,17-,18-/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,16,18,17,14,15,22,6,20,19,21,7,8,9,10,24,23,25,26,27,28,29,30,31,32/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s7;;;s16;s8s16;s9s14;s10s17;s11s12s17;s8;s20;s9s15;s7s21;s10s19;d7;d8;d9;d10;s13s18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,7.5104,0;-1.2321,11.6085,0;0,5.0104,0;-.7321,9.0104,0;-3.7321,8.0104,0;-4.7321,9.0104,0;2.732,12.7424,0;0,3.0104,0;-.866,6.5104,0;.134,11.2424,0;-2.7321,9.0104,0;1,11.7424,0;-.7321,10.7424,0;0,4.0104,0;-1.7321,9.0104,0;-3.7321,9.0104,0;-2.2321,11.6085,0;1,4.0104,0;-.866,5.5104,0;-1.7321,8.0104,0;-.2321,9.8764,0;0,8.0104,0;-.7321,12.4745,0;.866,5.5104,0;-.2321,8.1444,0;1.866,12.2424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2321,8.0104,0;-4.2321,8.0104,0;-3.7321,7.5104,0;-4.7321,8.5104,0;-4.7321,9.5104,0;-5.2321,9.0104,0;2.982,12.3094,0;2.482,13.1755,0;3.1651,12.9924,0;.5,3.0104,0;-.5,3.0104,0;-.366,6.5104,0;-1.366,6.5104,0;-.116,11.6755,0;.384,10.8094,0;-2.7321,8.5104,0;-2.7321,9.5104,0;1.25,11.3094,0;.75,12.1755,0;-1.1651,10.4924,0;-.5,4.0104,0;-1.7321,9.5104,0;-3.7321,9.5104,0;-2.4821,11.1755,0;-2.4821,12.0415,0;1.25,4.4434,0;1.25,3.5774,0;-1.299,5.2604,0;-2.1651,7.7604,0;.2679,9.8764,0;
Duplicates	ChEBI191175_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191175_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191175_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191175_p0.sdf