CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180802_s0_p0 (96589)

Formula C₃₄H₃₉N₃O₁₂S

MW 713.76

InChIKey RAKBXUNZHUPFFC-ZDZSYZIMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.41

logP 3.6703

PSA 281.09

MR 182.632

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.63383

PM7_Total_Energy_ev -8983.09751

PM7_Electronic_Energy_ev -105686.75826

PM7_Dipole_Debye 8.26901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 574.8

PM7_COSMO_Volue_cubic_ang 836.44

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 2.9058533914846896

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

SMILES c1ccc(cc1)c2c3c(c4c(c(c3O)C(=O)C(C)C)OC(C(C4O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)(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)c(C(=O)C(C)C)c(c1c2oc(=O)cc1c1ccccc1)O)CC[C@H](C(=O)O)N

InChI 1/C34H39N3O12S/c1-15(2)26(42)24-27(43)23-17(16-8-6-5-7-9-16)12-22(41)48-29(23)25-28(44)31(34(3,4)49-30(24)25)50-14-19(32(45)36-13-21(39)40)37-20(38)11-10-18(35)33(46)47/h5-9,12,15,18-19,28,31,43-44H,10-11,13-14,35H2,1-4H3,(H,36,45)(H,37,38)(H,39,40)(H,46,47)/f/h36-37,39,46H

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

AuxInfo 1/1/N:26,27,24,25,1,2,3,4,5,30,28,13,29,31,32,6,14,34,33,17,19,15,7,8,9,16,12,21,10,11,22,18,20,23,35,36,37,40,42,47,38,39,46,49,41,43,48,44,45,50/E:(1,2)(3,4)(6,7)(8,9)(39,40)(46,47)/F:26,27,24,25,1,2,3,4,5,30,28,13,29,31,32,6,14,34,33,17,19,15,7,8,9,16,12,21,10,11,22,18,20,23,35,36,37,40,47,42,38,39,46,49,41,48,43,44,45,50/E:(1,2)(3,4)(6,7)(8,9)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22s31;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;s47;s48;s49;/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;6.721,-3.3068,0;8.9904,-2.5438,0;11.6356,-2.5948,0;4.7462,-5.7767,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;5.81,.6122,0;5.8053,-.6729,0;4.5367,3.5923,0;5.5324,2.5881,0;6.3756,-4.2453,0;10.6972,-2.2493,0;6.0301,-5.1837,0;7.1135,-1.8529,0;4.5324,2.5923,0;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;3.0361,3.4646,0;6.0811,-2.5385,0;9.1604,-3.5293,0;11.8057,-3.5802,0;3.9778,-6.4167,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;12.404,-1.9548,0;4.5762,-4.7913,0;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;-.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;6.128,-.2909,0;5.4826,-1.0548,0;6.1872,-.9956,0;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;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;4.5303,2.0923,0;8.2247,-1.7292,0;6.1539,-6.2949,0;4.8465,-7.1456,0;5.6592,-7.4448,0;9.6737,-1.4111,0;8.0265,-3.521,0;1.7745,3.0333,0;12.8732,-2.1275,0;4.107,-4.6185,0;3.4326,-2.9417,0;

Duplicates ChEBI180802_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180802_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180802_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180802_s0_p0.sdf

Formula	C₃₄H₃₉N₃O₁₂S
MW	713.76
InChIKey	RAKBXUNZHUPFFC-ZDZSYZIMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.41
logP	3.6703
PSA	281.09
MR	182.632
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.63383
PM7_Total_Energy_ev	-8983.09751
PM7_Electronic_Energy_ev	-105686.75826
PM7_Dipole_Debye	8.26901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	574.8
PM7_COSMO_Volue_cubic_ang	836.44
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	2.9058533914846896
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(9~{R},10~{S})-5,10-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-f]chromen-9-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)c2c3c(c4c(c(c3O)C(=O)C(C)C)OC(C(C4O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)(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)c(C(=O)C(C)C)c(c1c2oc(=O)cc1c1ccccc1)O)CC[C@H](C(=O)O)N
InChI	1/C34H39N3O12S/c1-15(2)26(42)24-27(43)23-17(16-8-6-5-7-9-16)12-22(41)48-29(23)25-28(44)31(34(3,4)49-30(24)25)50-14-19(32(45)36-13-21(39)40)37-20(38)11-10-18(35)33(46)47/h5-9,12,15,18-19,28,31,43-44H,10-11,13-14,35H2,1-4H3,(H,36,45)(H,37,38)(H,39,40)(H,46,47)/f/h36-37,39,46H
InChI_3D	1S/C34H39N3O12S/c1-15(2)26(42)24-27(43)23-17(16-8-6-5-7-9-16)12-22(41)48-29(23)25-28(44)31(34(3,4)49-30(24)25)50-14-19(32(45)36-13-21(39)40)37-20(38)11-10-18(35)33(46)47/h5-9,12,15,18-19,28,31,43-44H,10-11,13-14,35H2,1-4H3,(H,36,45)(H,37,38)(H,39,40)(H,46,47)/t18-,19-,28+,31-/m1/s1
AuxInfo	1/1/N:26,27,24,25,1,2,3,4,5,30,28,13,29,31,32,6,14,34,33,17,19,15,7,8,9,16,12,21,10,11,22,18,20,23,35,36,37,40,42,47,38,39,46,49,41,43,48,44,45,50/E:(1,2)(3,4)(6,7)(8,9)(39,40)(46,47)/F:26,27,24,25,1,2,3,4,5,30,28,13,29,31,32,6,14,34,33,17,19,15,7,8,9,16,12,21,10,11,22,18,20,23,35,36,37,40,47,42,38,39,46,49,41,48,43,44,45,50/E:(1,2)(3,4)(6,7)(8,9)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22s31;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;s47;s48;s49;/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;6.721,-3.3068,0;8.9904,-2.5438,0;11.6356,-2.5948,0;4.7462,-5.7767,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;5.81,.6122,0;5.8053,-.6729,0;4.5367,3.5923,0;5.5324,2.5881,0;6.3756,-4.2453,0;10.6972,-2.2493,0;6.0301,-5.1837,0;7.1135,-1.8529,0;4.5324,2.5923,0;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;3.0361,3.4646,0;6.0811,-2.5385,0;9.1604,-3.5293,0;11.8057,-3.5802,0;3.9778,-6.4167,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;12.404,-1.9548,0;4.5762,-4.7913,0;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;-.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;6.128,-.2909,0;5.4826,-1.0548,0;6.1872,-.9956,0;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;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;4.5303,2.0923,0;8.2247,-1.7292,0;6.1539,-6.2949,0;4.8465,-7.1456,0;5.6592,-7.4448,0;9.6737,-1.4111,0;8.0265,-3.521,0;1.7745,3.0333,0;12.8732,-2.1275,0;4.107,-4.6185,0;3.4326,-2.9417,0;
Duplicates	ChEBI180802_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180802_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180802_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180802_s0_p0.sdf