CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32639_p0 (10364)

Formula C₁₈H₂₄N₄O₈S

MW 456.47

InChIKey VFNAXGMNFCUWCI-NOJPMEDYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -5.53

logP 0.8755

PSA 233.45

MR 110.016

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.97899

PM7_Total_Energy_ev -5820.91527

PM7_Electronic_Energy_ev -48021.14643

PM7_Dipole_Debye 4.27279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 432.7

PM7_COSMO_Volue_cubic_ang 519.54

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 2.444078862863619

OPENEYE_Name (2~{S})-5-[[(1~{R})-1-[(5-acetamido-2-hydroxy-phenyl)sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-2-amino-5-oxo-pentanoic acid

SMILES c1cc(c(cc1NC(=O)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSc1cc(ccc1O)NC(=O)C)CC[C@@H](C(=O)O)N

InChI 1/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/f/h20-22,26,29H

InChI_3D 1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/t11-,12-/m0/s1

AuxInfo 1/1/N:12,1,15,2,13,3,14,16,7,4,18,17,5,6,8,10,9,11,19,21,20,22,23,28,24,26,29,25,27,30,31/E:(26,27)(29,30)/F:12,1,15,2,13,3,14,16,7,4,18,17,5,6,8,10,9,11,19,21,20,22,23,28,24,29,26,25,30,27,31/rA:55cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s7;s8;s10;s13;;s9s16;s11s15;s18;s4s7;s9s14;s8s17;d7;d8;d9;d10;d11;s5;s10;s11;s6s16;s1;s2;s3;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s22;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2485,.119,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;2.134,6.9745,0;4.1138,-.3822,0;.268,5.7425,0;-4.3301,4.5104,0;.768,6.6085,0;-.866,3.5104,0;-1.7321,4.0104,0;1.268,7.4745,0;1.768,8.3405,0;2.3818,-.3797,0;-3.4641,4.0104,0;-1.2321,4.8764,0;3.25,1.119,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;3,7.4745,0;-1.735,2.0001,0;-6.0622,4.5104,0;2.134,5.9745,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3645,.0504,0;3.8632,-.8149,0;4.5465,-.6328,0;.701,5.4925,0;-.1651,5.9925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;1.201,6.3585,0;.3349,6.8585,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.8349,7.7245,0;2.268,8.3405,0;1.518,8.7735,0;2.381,-.8797,0;-3.4641,3.5104,0;-1.482,5.3094,0;-2.1673,1.7489,0;-6.4952,4.7604,0;2.567,5.7245,0;

Duplicates ChEBI32639_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32639_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32639_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32639_p0.sdf

Formula	C₁₈H₂₄N₄O₈S
MW	456.47
InChIKey	VFNAXGMNFCUWCI-NOJPMEDYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-5.53
logP	0.8755
PSA	233.45
MR	110.016
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.97899
PM7_Total_Energy_ev	-5820.91527
PM7_Electronic_Energy_ev	-48021.14643
PM7_Dipole_Debye	4.27279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	432.7
PM7_COSMO_Volue_cubic_ang	519.54
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	2.444078862863619
OPENEYE_Name	(2~{S})-5-[[(1~{R})-1-[(5-acetamido-2-hydroxy-phenyl)sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-2-amino-5-oxo-pentanoic acid
SMILES	c1cc(c(cc1NC(=O)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSc1cc(ccc1O)NC(=O)C)CC[C@@H](C(=O)O)N
InChI	1/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/f/h20-22,26,29H
InChI_3D	1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/t11-,12-/m0/s1
AuxInfo	1/1/N:12,1,15,2,13,3,14,16,7,4,18,17,5,6,8,10,9,11,19,21,20,22,23,28,24,26,29,25,27,30,31/E:(26,27)(29,30)/F:12,1,15,2,13,3,14,16,7,4,18,17,5,6,8,10,9,11,19,21,20,22,23,28,24,29,26,25,30,27,31/rA:55cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s7;s8;s10;s13;;s9s16;s11s15;s18;s4s7;s9s14;s8s17;d7;d8;d9;d10;d11;s5;s10;s11;s6s16;s1;s2;s3;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s22;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2485,.119,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;2.134,6.9745,0;4.1138,-.3822,0;.268,5.7425,0;-4.3301,4.5104,0;.768,6.6085,0;-.866,3.5104,0;-1.7321,4.0104,0;1.268,7.4745,0;1.768,8.3405,0;2.3818,-.3797,0;-3.4641,4.0104,0;-1.2321,4.8764,0;3.25,1.119,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;3,7.4745,0;-1.735,2.0001,0;-6.0622,4.5104,0;2.134,5.9745,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3645,.0504,0;3.8632,-.8149,0;4.5465,-.6328,0;.701,5.4925,0;-.1651,5.9925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;1.201,6.3585,0;.3349,6.8585,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.8349,7.7245,0;2.268,8.3405,0;1.518,8.7735,0;2.381,-.8797,0;-3.4641,3.5104,0;-1.482,5.3094,0;-2.1673,1.7489,0;-6.4952,4.7604,0;2.567,5.7245,0;
Duplicates	ChEBI32639_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32639_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32639_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32639_p0.sdf