CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185053_s0_p7 (99723)

Formula C₃₄H₃₈N₃O₁₂S

MW 712.75

InChIKey MLVBCIFNXKVGLC-VBPMIWEDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 90

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -1.1

logP 2.2532

PSA 282.71

MR 183.889

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -520.40041

PM7_Total_Energy_ev -8971.59162

PM7_Electronic_Energy_ev -101518.77077

PM7_Dipole_Debye 15.92056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.461

PM7_LUMO_Energy_ev 0.534

PM7_COSMO_Area_square_ang 610.45

PM7_COSMO_Volue_cubic_ang 810

PM7_Electron_Affinity_ev -0.534

PM7_Ionization_Energy_ev 6.461

PM7_Energy_Gap_ev 6.995

PM7_Global_Hardness_ev 3.4975

PM7_Global_Softness_ev 0.28591851322373124

PM7_Chemical_Potential_ev -2.9635

PM7_Electronigativity_ev 2.9635

PM7_Back_Donation_Energy_ev -0.874375

PM7_Electrophilicity_ev 1.2555156897784132

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(9~{S},10~{R})-5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-f]chromen-10-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)c2c3c(c4c(c(c3O)C(=O)C(C)C)OC(C(C4SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)(C)C)oc(=O)c2

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

InChI 1/C34H39N3O12S/c1-15(2)26(42)24-27(43)23-17(16-8-6-5-7-9-16)12-22(41)48-28(23)25-29(24)49-34(3,4)31(44)30(25)50-14-19(32(45)36-13-21(39)40)37-20(38)11-10-18(35)33(46)47/h5-9,12,15,18-19,30-31,43-44H,10-11,13-14,35H2,1-4H3,(H,36,45)(H,37,38)(H,39,40)(H,46,47)/p-1/fC34H38N3O12S/h35-37H/q-1

InChI_3D 1S/C34H39N3O12S/c1-15(2)26(42)24-27(43)23-17(16-8-6-5-7-9-16)12-22(41)48-28(23)25-29(24)49-34(3,4)31(44)30(25)50-14-19(32(45)36-13-21(39)40)37-20(38)11-10-18(35)33(46)47/h5-9,12,15,18-19,30-31,43-44H,10-11,13-14,35H2,1-4H3,(H,36,45)(H,37,38)(H,39,40)(H,46,47)/p+1/t18-,19-,30-,31-/m1/s1

AuxInfo 1/1/N:26,27,24,25,1,2,3,4,5,30,28,13,29,31,32,6,14,34,33,17,19,15,7,8,9,16,12,10,11,21,22,18,20,23,35,36,37,40,42,47,38,39,46,49,41,43,48,44,45,50/E:(1,2)(3,4)(6,7)(8,9)(39,40)(46,47)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s9;s8d9;s7d8;;s6s7d13;s13;s8;;;;;s9;s21;s22;s23;s23;;;s17;s19;s28;;s16s26s27;s18s31;s20s30;s34;s18s29;s17s33;d15;d16;d17;d18;d19;d20;s10s15;s11s23;s12;s19;s20;s22;s21s31;s1;s2;s3;s4;s5;s13;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s35;s36;s37;s46;s49;s35;/rC:-1.3476,4.1356,0;-.3476,4.1316,0;-1.8562,3.2746,0;.1489,3.2576,0;-1.3597,2.4006,0;-.3546,2.3876,0;1.5098,.8605,0;3.0288,1.7326,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;2.0203,1.7335,0;;.5098,.866,0;.4981,-.8737,0;3.5324,2.5965,0;2.5305,-3.9934,0;4.3245,-5.5789,0;5.6008,-7.8964,0;-.2572,-5.4863,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;4.5367,3.5923,0;5.5324,2.5881,0;1.5449,-4.1625,0;5.4317,-6.9108,0;.5593,-4.3316,0;3.9862,-3.6077,0;4.5324,2.5923,0;4.1554,-4.5933,0;-.4263,-4.5007,0;-1.4119,-4.6698,0;5.2626,-5.9252,0;3.1698,-4.7624,0;-.0076,-1.7364,0;3.0361,3.4646,0;2.8769,-3.0553,0;3.5555,-6.2181,0;4.8318,-8.5357,0;.6809,-5.8327,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;6.5389,-8.2428,0;-1.0262,-6.1256,0;5.4712,-1.2484,0;3.8171,-2.6221,0;-1.5946,4.5704,0;-.0952,4.5632,0;-2.3562,3.2788,0;.6489,3.2555,0;-1.614,1.9701,0;-.5,.0035,0;3.0507,-1.0666,0;4.4437,-1.3949,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;5.0366,3.5902,0;4.0367,3.5944,0;4.5388,4.0923,0;5.5303,2.0881,0;5.5345,3.0881,0;6.0324,2.586,0;1.4604,-3.6697,0;1.6295,-4.6553,0;4.9389,-6.9954,0;5.9245,-6.8263,0;.4748,-3.8388,0;.6439,-4.8244,0;3.4934,-3.6922,0;4.479,-3.5231,0;4.5303,2.0923,0;4.6482,-4.5087,0;-.5108,-4.0079,0;-1.4964,-4.177,0;-1.9047,-4.7544,0;5.6471,-5.6056,0;2.9966,-5.2315,0;1.7745,3.0333,0;5.5563,-1.7411,0;-1.3273,-5.1626,0;

Duplicates ChEBI185053_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185053_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185053_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185053_s0_p7.sdf

Formula	C₃₄H₃₈N₃O₁₂S
MW	712.75
InChIKey	MLVBCIFNXKVGLC-VBPMIWEDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	90
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-1.1
logP	2.2532
PSA	282.71
MR	183.889
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-520.40041
PM7_Total_Energy_ev	-8971.59162
PM7_Electronic_Energy_ev	-101518.77077
PM7_Dipole_Debye	15.92056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.461
PM7_LUMO_Energy_ev	0.534
PM7_COSMO_Area_square_ang	610.45
PM7_COSMO_Volue_cubic_ang	810
PM7_Electron_Affinity_ev	-0.534
PM7_Ionization_Energy_ev	6.461
PM7_Energy_Gap_ev	6.995
PM7_Global_Hardness_ev	3.4975
PM7_Global_Softness_ev	0.28591851322373124
PM7_Chemical_Potential_ev	-2.9635
PM7_Electronigativity_ev	2.9635
PM7_Back_Donation_Energy_ev	-0.874375
PM7_Electrophilicity_ev	1.2555156897784132
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(9~{S},10~{R})-5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-f]chromen-10-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)c2c3c(c4c(c(c3O)C(=O)C(C)C)OC(C(C4SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)(C)C)oc(=O)c2
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]1c2c(OC([C@@H]1O)(C)C)c(C(=O)C(C)C)c(c1c2oc(=O)cc1c1ccccc1)O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C34H39N3O12S/c1-15(2)26(42)24-27(43)23-17(16-8-6-5-7-9-16)12-22(41)48-28(23)25-29(24)49-34(3,4)31(44)30(25)50-14-19(32(45)36-13-21(39)40)37-20(38)11-10-18(35)33(46)47/h5-9,12,15,18-19,30-31,43-44H,10-11,13-14,35H2,1-4H3,(H,36,45)(H,37,38)(H,39,40)(H,46,47)/p-1/fC34H38N3O12S/h35-37H/q-1
InChI_3D	1S/C34H39N3O12S/c1-15(2)26(42)24-27(43)23-17(16-8-6-5-7-9-16)12-22(41)48-28(23)25-29(24)49-34(3,4)31(44)30(25)50-14-19(32(45)36-13-21(39)40)37-20(38)11-10-18(35)33(46)47/h5-9,12,15,18-19,30-31,43-44H,10-11,13-14,35H2,1-4H3,(H,36,45)(H,37,38)(H,39,40)(H,46,47)/p+1/t18-,19-,30-,31-/m1/s1
AuxInfo	1/1/N:26,27,24,25,1,2,3,4,5,30,28,13,29,31,32,6,14,34,33,17,19,15,7,8,9,16,12,10,11,21,22,18,20,23,35,36,37,40,42,47,38,39,46,49,41,43,48,44,45,50/E:(1,2)(3,4)(6,7)(8,9)(39,40)(46,47)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s9;s8d9;s7d8;;s6s7d13;s13;s8;;;;;s9;s21;s22;s23;s23;;;s17;s19;s28;;s16s26s27;s18s31;s20s30;s34;s18s29;s17s33;d15;d16;d17;d18;d19;d20;s10s15;s11s23;s12;s19;s20;s22;s21s31;s1;s2;s3;s4;s5;s13;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s35;s36;s37;s46;s49;s35;/rC:-1.3476,4.1356,0;-.3476,4.1316,0;-1.8562,3.2746,0;.1489,3.2576,0;-1.3597,2.4006,0;-.3546,2.3876,0;1.5098,.8605,0;3.0288,1.7326,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;2.0203,1.7335,0;;.5098,.866,0;.4981,-.8737,0;3.5324,2.5965,0;2.5305,-3.9934,0;4.3245,-5.5789,0;5.6008,-7.8964,0;-.2572,-5.4863,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;4.5367,3.5923,0;5.5324,2.5881,0;1.5449,-4.1625,0;5.4317,-6.9108,0;.5593,-4.3316,0;3.9862,-3.6077,0;4.5324,2.5923,0;4.1554,-4.5933,0;-.4263,-4.5007,0;-1.4119,-4.6698,0;5.2626,-5.9252,0;3.1698,-4.7624,0;-.0076,-1.7364,0;3.0361,3.4646,0;2.8769,-3.0553,0;3.5555,-6.2181,0;4.8318,-8.5357,0;.6809,-5.8327,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;6.5389,-8.2428,0;-1.0262,-6.1256,0;5.4712,-1.2484,0;3.8171,-2.6221,0;-1.5946,4.5704,0;-.0952,4.5632,0;-2.3562,3.2788,0;.6489,3.2555,0;-1.614,1.9701,0;-.5,.0035,0;3.0507,-1.0666,0;4.4437,-1.3949,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;5.0366,3.5902,0;4.0367,3.5944,0;4.5388,4.0923,0;5.5303,2.0881,0;5.5345,3.0881,0;6.0324,2.586,0;1.4604,-3.6697,0;1.6295,-4.6553,0;4.9389,-6.9954,0;5.9245,-6.8263,0;.4748,-3.8388,0;.6439,-4.8244,0;3.4934,-3.6922,0;4.479,-3.5231,0;4.5303,2.0923,0;4.6482,-4.5087,0;-.5108,-4.0079,0;-1.4964,-4.177,0;-1.9047,-4.7544,0;5.6471,-5.6056,0;2.9966,-5.2315,0;1.7745,3.0333,0;5.5563,-1.7411,0;-1.3273,-5.1626,0;
Duplicates	ChEBI185053_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185053_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185053_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185053_s0_p7.sdf