CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193910_s0_p7 (107244)

Formula C₂₄H₃₆N₃O₈S

MW 526.62

InChIKey WBVDSOCRKVQQNZ-NEVZCCPJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.66

logP 0.7073

PSA 226.2

MR 136.592

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.78469

PM7_Total_Energy_ev -6535.55768

PM7_Electronic_Energy_ev -65619.22254

PM7_Dipole_Debye 4.83801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.148

PM7_LUMO_Energy_ev 1.379

PM7_COSMO_Area_square_ang 470.2

PM7_COSMO_Volue_cubic_ang 633.2

PM7_Electron_Affinity_ev -1.379

PM7_Ionization_Energy_ev 6.148

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -2.3845

PM7_Electronigativity_ev 2.3845

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 0.7553926199016873

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{R})-2-hydroxy-2-(hydroxymethyl)-1-phenyl-heptyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)C(C(CCCCC)(CO)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCC[C@]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])(CO)O

InChI 1/C24H37N3O8S/c1-2-3-7-12-24(35,15-28)21(16-8-5-4-6-9-16)36-14-18(22(32)26-13-20(30)31)27-19(29)11-10-17(25)23(33)34/h4-6,8-9,17-18,21,28,35H,2-3,7,10-15,25H2,1H3,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/p-1/fC24H36N3O8S/h25-27H/q-1

InChI_3D 1S/C24H37N3O8S/c1-2-3-7-12-24(35,15-28)21(16-8-5-4-6-9-16)36-14-18(22(32)26-13-20(30)31)27-19(29)11-10-17(25)23(33)34/h4-6,8-9,17-18,21,28,35H,2-3,7,10-15,25H2,1H3,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/p+1/t17-,18-,21-,24-/m1/s1

AuxInfo 1/1/N:11,14,16,1,2,3,17,4,5,15,12,18,13,20,19,6,23,22,7,9,21,8,10,24,25,26,27,34,28,30,32,29,31,33,35,36/E:(5,6)(8,9)(30,31)(33,34)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s9;s11;s12;s14;s16;s17;;;s6;s8s20;s10s15;s18s19s21;s23;s8s13;s7s22;d7;d8;d9;d10;s9;s10;s19;s24;s20s21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s27;s34;s35;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.5,3.8764,0;-3,2.0104,0;-3.866,-.4896,0;-7.5,2.8764,0;5,4.0104,0;-5.5,3.8764,0;-3.866,.5104,0;4,4.0104,0;-6.5,3.8764,0;3,4.0104,0;2,4.0104,0;1,4.0104,0;0,5.0104,0;-2,3.0104,0;0,3.0104,0;-3,3.0104,0;-7.5,3.8764,0;0,4.0104,0;-8.5,3.8764,0;-3.866,1.5104,0;-4,3.0104,0;-4,4.7425,0;-2.134,1.5104,0;-3,-.9896,0;-6.634,2.3764,0;-4.7321,-.9896,0;-8.366,2.3764,0;0,6.0104,0;-1,4.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5,3.5104,0;5,4.5104,0;5.5,4.0104,0;-5.5,4.3764,0;-5.5,3.3764,0;-3.366,.5104,0;-4.366,.5104,0;4,4.5104,0;4,3.5104,0;-6.5,4.3764,0;-6.5,3.3764,0;3,4.5104,0;3,3.5104,0;2,4.5104,0;2,3.5104,0;1,4.5104,0;1,3.5104,0;.5,5.0104,0;-.5,5.0104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-3,3.5104,0;-7.5,4.3764,0;-8.5,4.3764,0;-8.5,3.3764,0;-4.299,1.7604,0;-4.25,2.5774,0;.433,6.2604,0;-1.25,4.4434,0;-9,3.8764,0;

Duplicates ChEBI193910_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193910_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193910_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193910_s0_p7.sdf

Formula	C₂₄H₃₆N₃O₈S
MW	526.62
InChIKey	WBVDSOCRKVQQNZ-NEVZCCPJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.66
logP	0.7073
PSA	226.2
MR	136.592
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.78469
PM7_Total_Energy_ev	-6535.55768
PM7_Electronic_Energy_ev	-65619.22254
PM7_Dipole_Debye	4.83801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.148
PM7_LUMO_Energy_ev	1.379
PM7_COSMO_Area_square_ang	470.2
PM7_COSMO_Volue_cubic_ang	633.2
PM7_Electron_Affinity_ev	-1.379
PM7_Ionization_Energy_ev	6.148
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-2.3845
PM7_Electronigativity_ev	2.3845
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	0.7553926199016873
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{R})-2-hydroxy-2-(hydroxymethyl)-1-phenyl-heptyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)C(C(CCCCC)(CO)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCC[C@]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])(CO)O
InChI	1/C24H37N3O8S/c1-2-3-7-12-24(35,15-28)21(16-8-5-4-6-9-16)36-14-18(22(32)26-13-20(30)31)27-19(29)11-10-17(25)23(33)34/h4-6,8-9,17-18,21,28,35H,2-3,7,10-15,25H2,1H3,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/p-1/fC24H36N3O8S/h25-27H/q-1
InChI_3D	1S/C24H37N3O8S/c1-2-3-7-12-24(35,15-28)21(16-8-5-4-6-9-16)36-14-18(22(32)26-13-20(30)31)27-19(29)11-10-17(25)23(33)34/h4-6,8-9,17-18,21,28,35H,2-3,7,10-15,25H2,1H3,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/p+1/t17-,18-,21-,24-/m1/s1
AuxInfo	1/1/N:11,14,16,1,2,3,17,4,5,15,12,18,13,20,19,6,23,22,7,9,21,8,10,24,25,26,27,34,28,30,32,29,31,33,35,36/E:(5,6)(8,9)(30,31)(33,34)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s9;s11;s12;s14;s16;s17;;;s6;s8s20;s10s15;s18s19s21;s23;s8s13;s7s22;d7;d8;d9;d10;s9;s10;s19;s24;s20s21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s27;s34;s35;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.5,3.8764,0;-3,2.0104,0;-3.866,-.4896,0;-7.5,2.8764,0;5,4.0104,0;-5.5,3.8764,0;-3.866,.5104,0;4,4.0104,0;-6.5,3.8764,0;3,4.0104,0;2,4.0104,0;1,4.0104,0;0,5.0104,0;-2,3.0104,0;0,3.0104,0;-3,3.0104,0;-7.5,3.8764,0;0,4.0104,0;-8.5,3.8764,0;-3.866,1.5104,0;-4,3.0104,0;-4,4.7425,0;-2.134,1.5104,0;-3,-.9896,0;-6.634,2.3764,0;-4.7321,-.9896,0;-8.366,2.3764,0;0,6.0104,0;-1,4.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5,3.5104,0;5,4.5104,0;5.5,4.0104,0;-5.5,4.3764,0;-5.5,3.3764,0;-3.366,.5104,0;-4.366,.5104,0;4,4.5104,0;4,3.5104,0;-6.5,4.3764,0;-6.5,3.3764,0;3,4.5104,0;3,3.5104,0;2,4.5104,0;2,3.5104,0;1,4.5104,0;1,3.5104,0;.5,5.0104,0;-.5,5.0104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-3,3.5104,0;-7.5,4.3764,0;-8.5,4.3764,0;-8.5,3.3764,0;-4.299,1.7604,0;-4.25,2.5774,0;.433,6.2604,0;-1.25,4.4434,0;-9,3.8764,0;
Duplicates	ChEBI193910_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193910_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193910_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193910_s0_p7.sdf