CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184900_s0_p7 (99587)

Formula C₂₄H₂₈N₃O₁₁S

MW 566.56

InChIKey BUCCZVGCDKLZPZ-CLIGBENONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -3.95

logP -0.5315

PSA 262.48

MR 138.898

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.91468

PM7_Total_Energy_ev -7311.77079

PM7_Electronic_Energy_ev -69995.2837

PM7_Dipole_Debye 14.44751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6

PM7_LUMO_Energy_ev 1.052

PM7_COSMO_Area_square_ang 480.26

PM7_COSMO_Volue_cubic_ang 655.1

PM7_Electron_Affinity_ev -1.052

PM7_Ionization_Energy_ev 6

PM7_Energy_Gap_ev 7.052

PM7_Global_Hardness_ev 3.526

PM7_Global_Softness_ev 0.28360748723766305

PM7_Chemical_Potential_ev -2.474

PM7_Electronigativity_ev 2.474

PM7_Back_Donation_Energy_ev -0.8815

PM7_Electrophilicity_ev 0.8679347702779353

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-2-hydroxy-1-(7-methoxy-2-oxo-chromen-6-yl)-3-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1c2c(cc(c1C(C(C(=O)C)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])OC)oc(=O)cc2

Canonical_SMILES COc1cc2oc(=O)ccc2cc1[C@@H]([C@H](C(=O)C)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]

InChI 1/C24H29N3O11S/c1-11(28)21(33)22(13-7-12-3-6-20(32)38-16(12)8-17(13)37-2)39-10-15(23(34)26-9-19(30)31)27-18(29)5-4-14(25)24(35)36/h3,6-8,14-15,21-22,33H,4-5,9-10,25H2,1-2H3,(H,26,34)(H,27,29)(H,30,31)(H,35,36)/p-1/fC24H28N3O11S/h25-27H/q-1

InChI_3D 1S/C24H29N3O11S/c1-11(28)21(33)22(13-7-12-3-6-20(32)38-16(12)8-17(13)37-2)39-10-15(23(34)26-9-19(30)31)27-18(29)5-4-14(25)24(35)36/h3,6-8,14-15,21-22,33H,4-5,9-10,25H2,1-2H3,(H,26,34)(H,27,29)(H,30,31)(H,35,36)/p+1/t14-,15-,21+,22+/m1/s1

AuxInfo 1/1/N:15,16,7,19,17,8,1,2,18,20,10,3,4,24,23,5,6,11,13,9,22,21,12,14,25,26,27,29,30,32,35,28,37,31,33,36,38,34,39/E:(30,31)(35,36)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;;;;s10;;s11;s13;s17;;s4;s10s21;s12s20;s14s19;s24;s12s18;s11s23;d9;d10;d11;d12;d13;d14;s5s9;s13;s14;s22;s6s16;s20s21;s1;s2;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s27;s37;s25;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.2449,-1.8797,0;-.008,-5.2051,0;.8548,-2.9718,0;3.4521,-2.4681,0;.6304,-8.3023,0;-3.2434,-2.8797,0;-.8705,2.5031,0;.4932,-6.0704,0;2.5868,-2.9693,0;.9945,-6.9357,0;-.5118,-2.6078,0;-1.5143,-.8772,0;-2.3796,-1.3784,0;-.0105,-3.4731,0;1.4957,-7.8011,0;1.997,-8.6664,0;1.7215,-3.4706,0;.4907,-4.3384,0;4.3446,1.5014,0;-4.1116,-1.3809,0;-1.008,-5.2066,0;.8533,-1.9718,0;3.4507,-1.4681,0;-.2363,-7.8036,0;2.6052,1.5109,0;4.3189,-2.9668,0;.6319,-9.3023,0;-2.8808,-.5131,0;-.8675,1.5031,0;-1.013,-1.7425,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.7434,-2.879,0;-3.7434,-2.8804,0;-3.2427,-3.3797,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;.9259,-5.8198,0;.0606,-6.3211,0;2.3362,-2.5367,0;2.8375,-3.402,0;1.4271,-6.6851,0;.5618,-7.1864,0;-.0791,-2.3572,0;-.9444,-2.8584,0;-1.7649,-.4445,0;-2.129,-1.8111,0;-.4432,-3.7237,0;1.9284,-7.5504,0;2.4296,-8.4157,0;1.5643,-8.917,0;1.7222,-3.9706,0;.9907,-4.3377,0;-3.3808,-.5139,0;2.2476,-9.099,0;

Duplicates ChEBI184900_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184900_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184900_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184900_s0_p7.sdf

Formula	C₂₄H₂₈N₃O₁₁S
MW	566.56
InChIKey	BUCCZVGCDKLZPZ-CLIGBENONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-3.95
logP	-0.5315
PSA	262.48
MR	138.898
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.91468
PM7_Total_Energy_ev	-7311.77079
PM7_Electronic_Energy_ev	-69995.2837
PM7_Dipole_Debye	14.44751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6
PM7_LUMO_Energy_ev	1.052
PM7_COSMO_Area_square_ang	480.26
PM7_COSMO_Volue_cubic_ang	655.1
PM7_Electron_Affinity_ev	-1.052
PM7_Ionization_Energy_ev	6
PM7_Energy_Gap_ev	7.052
PM7_Global_Hardness_ev	3.526
PM7_Global_Softness_ev	0.28360748723766305
PM7_Chemical_Potential_ev	-2.474
PM7_Electronigativity_ev	2.474
PM7_Back_Donation_Energy_ev	-0.8815
PM7_Electrophilicity_ev	0.8679347702779353
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-2-hydroxy-1-(7-methoxy-2-oxo-chromen-6-yl)-3-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1c2c(cc(c1C(C(C(=O)C)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])OC)oc(=O)cc2
Canonical_SMILES	COc1cc2oc(=O)ccc2cc1[C@@H]([C@H](C(=O)C)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C24H29N3O11S/c1-11(28)21(33)22(13-7-12-3-6-20(32)38-16(12)8-17(13)37-2)39-10-15(23(34)26-9-19(30)31)27-18(29)5-4-14(25)24(35)36/h3,6-8,14-15,21-22,33H,4-5,9-10,25H2,1-2H3,(H,26,34)(H,27,29)(H,30,31)(H,35,36)/p-1/fC24H28N3O11S/h25-27H/q-1
InChI_3D	1S/C24H29N3O11S/c1-11(28)21(33)22(13-7-12-3-6-20(32)38-16(12)8-17(13)37-2)39-10-15(23(34)26-9-19(30)31)27-18(29)5-4-14(25)24(35)36/h3,6-8,14-15,21-22,33H,4-5,9-10,25H2,1-2H3,(H,26,34)(H,27,29)(H,30,31)(H,35,36)/p+1/t14-,15-,21+,22+/m1/s1
AuxInfo	1/1/N:15,16,7,19,17,8,1,2,18,20,10,3,4,24,23,5,6,11,13,9,22,21,12,14,25,26,27,29,30,32,35,28,37,31,33,36,38,34,39/E:(30,31)(35,36)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;;;;s10;;s11;s13;s17;;s4;s10s21;s12s20;s14s19;s24;s12s18;s11s23;d9;d10;d11;d12;d13;d14;s5s9;s13;s14;s22;s6s16;s20s21;s1;s2;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s27;s37;s25;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.2449,-1.8797,0;-.008,-5.2051,0;.8548,-2.9718,0;3.4521,-2.4681,0;.6304,-8.3023,0;-3.2434,-2.8797,0;-.8705,2.5031,0;.4932,-6.0704,0;2.5868,-2.9693,0;.9945,-6.9357,0;-.5118,-2.6078,0;-1.5143,-.8772,0;-2.3796,-1.3784,0;-.0105,-3.4731,0;1.4957,-7.8011,0;1.997,-8.6664,0;1.7215,-3.4706,0;.4907,-4.3384,0;4.3446,1.5014,0;-4.1116,-1.3809,0;-1.008,-5.2066,0;.8533,-1.9718,0;3.4507,-1.4681,0;-.2363,-7.8036,0;2.6052,1.5109,0;4.3189,-2.9668,0;.6319,-9.3023,0;-2.8808,-.5131,0;-.8675,1.5031,0;-1.013,-1.7425,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.7434,-2.879,0;-3.7434,-2.8804,0;-3.2427,-3.3797,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;.9259,-5.8198,0;.0606,-6.3211,0;2.3362,-2.5367,0;2.8375,-3.402,0;1.4271,-6.6851,0;.5618,-7.1864,0;-.0791,-2.3572,0;-.9444,-2.8584,0;-1.7649,-.4445,0;-2.129,-1.8111,0;-.4432,-3.7237,0;1.9284,-7.5504,0;2.4296,-8.4157,0;1.5643,-8.917,0;1.7222,-3.9706,0;.9907,-4.3377,0;-3.3808,-.5139,0;2.2476,-9.099,0;
Duplicates	ChEBI184900_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184900_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184900_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184900_s0_p7.sdf