CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189029_s0_p0 (103300)

Formula C₃₀H₃₃N₃O₁₁S

MW 643.66

InChIKey DPOPDYWXBHUTHH-HWSOWKSWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -3.39

logP 2.8316

PSA 264.02

MR 162.823

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -417.20198

PM7_Total_Energy_ev -8115.05935

PM7_Electronic_Energy_ev -87741.04469

PM7_Dipole_Debye 7.85579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 524.92

PM7_COSMO_Volue_cubic_ang 740.89

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 2.808537962282635

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

SMILES c1ccc(cc1)c2c3c(c4c(cc3O)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)cc(c1c2oc(=O)cc1c1ccccc1)O)CC[C@H](C(=O)O)N

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)/f/h32-33,36,41H

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)/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:23,24,1,2,3,4,5,27,25,13,6,26,28,7,14,30,29,12,10,16,18,15,8,9,20,11,21,17,19,22,31,32,33,41,35,42,37,34,44,36,43,38,39,40,45/E:(1,2)(4,5)(6,7)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s43;s44;/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;4.7462,-5.7767,0;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;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;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;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 ChEBI189029_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189029_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189029_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189029_s0_p0.sdf

Formula	C₃₀H₃₃N₃O₁₁S
MW	643.66
InChIKey	DPOPDYWXBHUTHH-HWSOWKSWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-3.39
logP	2.8316
PSA	264.02
MR	162.823
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-417.20198
PM7_Total_Energy_ev	-8115.05935
PM7_Electronic_Energy_ev	-87741.04469
PM7_Dipole_Debye	7.85579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	524.92
PM7_COSMO_Volue_cubic_ang	740.89
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	2.808537962282635
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-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-pentanoic acid
SMILES	c1ccc(cc1)c2c3c(c4c(cc3O)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)cc(c1c2oc(=O)cc1c1ccccc1)O)CC[C@H](C(=O)O)N
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)/f/h32-33,36,41H
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)/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:23,24,1,2,3,4,5,27,25,13,6,26,28,7,14,30,29,12,10,16,18,15,8,9,20,11,21,17,19,22,31,32,33,41,35,42,37,34,44,36,43,38,39,40,45/E:(1,2)(4,5)(6,7)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s43;s44;/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;4.7462,-5.7767,0;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;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;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;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	ChEBI189029_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189029_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189029_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189029_s0_p0.sdf