CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185053_s0_p0 (99722)

Formula C₃₄H₃₉N₃O₁₂S

MW 713.76

InChIKey MLVBCIFNXKVGLC-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 -2.53

logP 3.6703

PSA 281.09

MR 182.632

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.50725

PM7_Total_Energy_ev -8983.08043

PM7_Electronic_Energy_ev -103094.7929

PM7_Dipole_Debye 9.92652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 605.79

PM7_COSMO_Volue_cubic_ang 818.14

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 3.175917961548591

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-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-pentanoic acid

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)N)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)N

InChI 1/C34H39N3O12S/c1-15(2)26(42)24-27(43)23-17(16-8-6-5-7-9-16)12-22(41)48-28(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)/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)48-28(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)/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:26,27,24,25,1,2,3,4,5,30,28,13,29,31,32,6,14,34,33,17,19,15,7,8,9,16,12,10,11,21,22,18,20,23,35,36,37,40,47,42,38,39,46,49,41,48,43,44,45,50/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;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;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;2.4037,-3.2542,0;4.1976,-4.8397,0;5.474,-7.1572,0;-.384,-4.7471,0;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;1.4181,-3.4233,0;5.3048,-6.1716,0;.4325,-3.5924,0;3.8594,-2.8685,0;4.5324,2.5923,0;4.0285,-3.8541,0;-.5531,-3.7615,0;-1.5387,-3.9306,0;5.1357,-5.186,0;3.0429,-4.0232,0;-.0076,-1.7364,0;3.0361,3.4646,0;2.75,-2.3161,0;3.4286,-5.4789,0;4.705,-7.7965,0;.5541,-5.0935,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;6.4121,-7.5036,0;-1.153,-5.3864,0;5.4712,-1.2484,0;3.6903,-1.8829,0;-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;1.3335,-2.9305,0;1.5026,-3.9161,0;4.812,-6.2562,0;5.7976,-6.0871,0;.3479,-3.0996,0;.517,-4.0852,0;3.3666,-2.953,0;4.3522,-2.7839,0;4.5303,2.0923,0;4.5213,-3.7695,0;-.6377,-3.2687,0;-1.8583,-3.5461,0;-1.7119,-4.3997,0;5.5202,-4.8664,0;2.8698,-4.4923,0;1.7745,3.0333,0;6.4966,-7.9964,0;-1.0685,-5.8792,0;5.5563,-1.7411,0;

Duplicates ChEBI185053_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185053_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185053_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185053_s0_p0.sdf

Formula	C₃₄H₃₉N₃O₁₂S
MW	713.76
InChIKey	MLVBCIFNXKVGLC-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	-2.53
logP	3.6703
PSA	281.09
MR	182.632
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.50725
PM7_Total_Energy_ev	-8983.08043
PM7_Electronic_Energy_ev	-103094.7929
PM7_Dipole_Debye	9.92652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	605.79
PM7_COSMO_Volue_cubic_ang	818.14
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	3.175917961548591
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-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-pentanoic acid
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)N)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)N
InChI	1/C34H39N3O12S/c1-15(2)26(42)24-27(43)23-17(16-8-6-5-7-9-16)12-22(41)48-28(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)/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)48-28(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)/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:26,27,24,25,1,2,3,4,5,30,28,13,29,31,32,6,14,34,33,17,19,15,7,8,9,16,12,10,11,21,22,18,20,23,35,36,37,40,47,42,38,39,46,49,41,48,43,44,45,50/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;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;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;2.4037,-3.2542,0;4.1976,-4.8397,0;5.474,-7.1572,0;-.384,-4.7471,0;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;1.4181,-3.4233,0;5.3048,-6.1716,0;.4325,-3.5924,0;3.8594,-2.8685,0;4.5324,2.5923,0;4.0285,-3.8541,0;-.5531,-3.7615,0;-1.5387,-3.9306,0;5.1357,-5.186,0;3.0429,-4.0232,0;-.0076,-1.7364,0;3.0361,3.4646,0;2.75,-2.3161,0;3.4286,-5.4789,0;4.705,-7.7965,0;.5541,-5.0935,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;6.4121,-7.5036,0;-1.153,-5.3864,0;5.4712,-1.2484,0;3.6903,-1.8829,0;-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;1.3335,-2.9305,0;1.5026,-3.9161,0;4.812,-6.2562,0;5.7976,-6.0871,0;.3479,-3.0996,0;.517,-4.0852,0;3.3666,-2.953,0;4.3522,-2.7839,0;4.5303,2.0923,0;4.5213,-3.7695,0;-.6377,-3.2687,0;-1.8583,-3.5461,0;-1.7119,-4.3997,0;5.5202,-4.8664,0;2.8698,-4.4923,0;1.7745,3.0333,0;6.4966,-7.9964,0;-1.0685,-5.8792,0;5.5563,-1.7411,0;
Duplicates	ChEBI185053_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185053_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185053_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185053_s0_p0.sdf