CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189029_s0_p7 (103301)

Formula C₃₀H₃₂N₃O₁₁S

MW 642.66

InChIKey DPOPDYWXBHUTHH-QSRNPCCWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.97

logP 1.4145

PSA 265.64

MR 164.081

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.23625

PM7_Total_Energy_ev -8103.32109

PM7_Electronic_Energy_ev -89394.50295

PM7_Dipole_Debye 11.37496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.935

PM7_LUMO_Energy_ev 1.054

PM7_COSMO_Area_square_ang 500.25

PM7_COSMO_Volue_cubic_ang 722.53

PM7_Electron_Affinity_ev -1.054

PM7_Ionization_Energy_ev 5.935

PM7_Energy_Gap_ev 6.989

PM7_Global_Hardness_ev 3.4945

PM7_Global_Softness_ev 0.28616397195593074

PM7_Chemical_Potential_ev -2.4405

PM7_Electronigativity_ev 2.4405

PM7_Back_Donation_Energy_ev -0.873625

PM7_Electrophilicity_ev 0.8522020675346974

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(9~{R},10~{S})-5,10-dihydroxy-8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-9-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)c2c3c(c4c(cc3O)OC(C(C4O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])(C)C)oc(=O)c2

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]1[C@@H](O)c2c(OC1(C)C)cc(c1c2oc(=O)cc1c1ccccc1)O)CC[C@H](C(=O)O)[NH3+]

InChI 1/C30H33N3O11S/c1-30(2)27(45-13-17(28(40)32-12-21(36)37)33-20(35)9-8-16(31)29(41)42)25(39)24-19(44-30)11-18(34)23-15(10-22(38)43-26(23)24)14-6-4-3-5-7-14/h3-7,10-11,16-17,25,27,34,39H,8-9,12-13,31H2,1-2H3,(H,32,40)(H,33,35)(H,36,37)(H,41,42)/p-1/fC30H32N3O11S/h31-33H/q-1

InChI_3D 1S/C30H33N3O11S/c1-30(2)27(45-13-17(28(40)32-12-21(36)37)33-20(35)9-8-16(31)29(41)42)25(39)24-19(44-30)11-18(34)23-15(10-22(38)43-26(23)24)14-6-4-3-5-7-14/h3-7,10-11,16-17,25,27,34,39H,8-9,12-13,31H2,1-2H3,(H,32,40)(H,33,35)(H,36,37)(H,41,42)/p+1/t16-,17-,25+,27-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,27,25,13,6,26,28,7,14,30,29,12,10,16,18,15,8,9,20,11,21,17,19,22,31,32,33,41,35,37,42,34,44,36,38,43,39,40,45/E:(1,2)(4,5)(6,7)(36,37)(41,42)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s9;s8d9;s6d8;;s7s8d13;s13;;;;;s9;s20;s21;s22;s22;s16;s18;s25;;s17s28;s19s27;s30;s17s26;s16s29;d15;d16;d17;d18;d19;s11s15;s10s22;s12;s18;s19;s20;s21s28;s1;s2;s3;s4;s5;s6;s13;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s41;s44;s31;/rC:-1.3476,4.1356,0;-.3476,4.1316,0;-1.8562,3.2746,0;.1489,3.2576,0;-1.3597,2.4006,0;3.0288,1.7326,0;-.3546,2.3876,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;;.5098,.866,0;.4981,-.8737,0;6.721,-3.3068,0;8.9904,-2.5438,0;11.6356,-2.5948,0;6.6231,-6.4676,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;5.8053,-.6729,0;6.3756,-4.2453,0;10.6972,-2.2493,0;6.0301,-5.1837,0;7.1135,-1.8529,0;8.0519,-2.1984,0;5.6846,-6.1221,0;5.3392,-7.0606,0;9.7588,-1.9039,0;7.7065,-3.1368,0;-.0076,-1.7364,0;6.0811,-2.5385,0;9.1604,-3.5293,0;11.8057,-3.5802,0;7.3915,-5.8276,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;12.404,-1.9548,0;6.7931,-7.453,0;3.8171,-2.6221,0;6.1751,-1.5075,0;-1.5946,4.5704,0;-.0952,4.5632,0;-2.3562,3.2788,0;.6489,3.2555,0;-1.614,1.9701,0;3.2806,2.1646,0;-.5,.0035,0;3.0507,-1.0666,0;4.4437,-1.3949,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.128,-.2909,0;5.4826,-1.0548,0;6.1872,-.9956,0;5.9064,-4.0726,0;6.8448,-4.418,0;10.5245,-2.7185,0;10.8699,-1.7801,0;5.5609,-5.011,0;6.4993,-5.3564,0;6.9408,-2.3221,0;7.2862,-1.3837,0;8.2247,-1.7292,0;5.2154,-5.9494,0;4.87,-6.8879,0;5.8084,-7.2333,0;9.6737,-1.4111,0;8.0265,-3.521,0;1.7745,3.0333,0;3.4326,-2.9417,0;5.1665,-7.5298,0;

Duplicates ChEBI189029_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189029_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189029_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189029_s0_p7.sdf

Formula	C₃₀H₃₂N₃O₁₁S
MW	642.66
InChIKey	DPOPDYWXBHUTHH-QSRNPCCWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.97
logP	1.4145
PSA	265.64
MR	164.081
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.23625
PM7_Total_Energy_ev	-8103.32109
PM7_Electronic_Energy_ev	-89394.50295
PM7_Dipole_Debye	11.37496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.935
PM7_LUMO_Energy_ev	1.054
PM7_COSMO_Area_square_ang	500.25
PM7_COSMO_Volue_cubic_ang	722.53
PM7_Electron_Affinity_ev	-1.054
PM7_Ionization_Energy_ev	5.935
PM7_Energy_Gap_ev	6.989
PM7_Global_Hardness_ev	3.4945
PM7_Global_Softness_ev	0.28616397195593074
PM7_Chemical_Potential_ev	-2.4405
PM7_Electronigativity_ev	2.4405
PM7_Back_Donation_Energy_ev	-0.873625
PM7_Electrophilicity_ev	0.8522020675346974
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(9~{R},10~{S})-5,10-dihydroxy-8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-9-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)c2c3c(c4c(cc3O)OC(C(C4O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])(C)C)oc(=O)c2
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]1[C@@H](O)c2c(OC1(C)C)cc(c1c2oc(=O)cc1c1ccccc1)O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C30H33N3O11S/c1-30(2)27(45-13-17(28(40)32-12-21(36)37)33-20(35)9-8-16(31)29(41)42)25(39)24-19(44-30)11-18(34)23-15(10-22(38)43-26(23)24)14-6-4-3-5-7-14/h3-7,10-11,16-17,25,27,34,39H,8-9,12-13,31H2,1-2H3,(H,32,40)(H,33,35)(H,36,37)(H,41,42)/p-1/fC30H32N3O11S/h31-33H/q-1
InChI_3D	1S/C30H33N3O11S/c1-30(2)27(45-13-17(28(40)32-12-21(36)37)33-20(35)9-8-16(31)29(41)42)25(39)24-19(44-30)11-18(34)23-15(10-22(38)43-26(23)24)14-6-4-3-5-7-14/h3-7,10-11,16-17,25,27,34,39H,8-9,12-13,31H2,1-2H3,(H,32,40)(H,33,35)(H,36,37)(H,41,42)/p+1/t16-,17-,25+,27-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,27,25,13,6,26,28,7,14,30,29,12,10,16,18,15,8,9,20,11,21,17,19,22,31,32,33,41,35,37,42,34,44,36,38,43,39,40,45/E:(1,2)(4,5)(6,7)(36,37)(41,42)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s9;s8d9;s6d8;;s7s8d13;s13;;;;;s9;s20;s21;s22;s22;s16;s18;s25;;s17s28;s19s27;s30;s17s26;s16s29;d15;d16;d17;d18;d19;s11s15;s10s22;s12;s18;s19;s20;s21s28;s1;s2;s3;s4;s5;s6;s13;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s41;s44;s31;/rC:-1.3476,4.1356,0;-.3476,4.1316,0;-1.8562,3.2746,0;.1489,3.2576,0;-1.3597,2.4006,0;3.0288,1.7326,0;-.3546,2.3876,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;;.5098,.866,0;.4981,-.8737,0;6.721,-3.3068,0;8.9904,-2.5438,0;11.6356,-2.5948,0;6.6231,-6.4676,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;5.8053,-.6729,0;6.3756,-4.2453,0;10.6972,-2.2493,0;6.0301,-5.1837,0;7.1135,-1.8529,0;8.0519,-2.1984,0;5.6846,-6.1221,0;5.3392,-7.0606,0;9.7588,-1.9039,0;7.7065,-3.1368,0;-.0076,-1.7364,0;6.0811,-2.5385,0;9.1604,-3.5293,0;11.8057,-3.5802,0;7.3915,-5.8276,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;12.404,-1.9548,0;6.7931,-7.453,0;3.8171,-2.6221,0;6.1751,-1.5075,0;-1.5946,4.5704,0;-.0952,4.5632,0;-2.3562,3.2788,0;.6489,3.2555,0;-1.614,1.9701,0;3.2806,2.1646,0;-.5,.0035,0;3.0507,-1.0666,0;4.4437,-1.3949,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.128,-.2909,0;5.4826,-1.0548,0;6.1872,-.9956,0;5.9064,-4.0726,0;6.8448,-4.418,0;10.5245,-2.7185,0;10.8699,-1.7801,0;5.5609,-5.011,0;6.4993,-5.3564,0;6.9408,-2.3221,0;7.2862,-1.3837,0;8.2247,-1.7292,0;5.2154,-5.9494,0;4.87,-6.8879,0;5.8084,-7.2333,0;9.6737,-1.4111,0;8.0265,-3.521,0;1.7745,3.0333,0;3.4326,-2.9417,0;5.1665,-7.5298,0;
Duplicates	ChEBI189029_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189029_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189029_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189029_s0_p7.sdf