CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190780_s0_p0 (104670)

Formula C₃₁H₃₅N₃O₁₂S

MW 673.69

InChIKey JCLRTFXIZXKXBE-JLNQNJRANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -3.65

logP 2.8402

PSA 273.25

MR 169.315

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.67048

PM7_Total_Energy_ev -8559.7402

PM7_Electronic_Energy_ev -92466.35407

PM7_Dipole_Debye 6.23278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 578.13

PM7_COSMO_Volue_cubic_ang 751.63

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.8629114470152115

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

SMILES c1cc2c(c3c1cc(c(=O)o3)c4ccc(cc4O)OC)C(C(C(O2)(C)C)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES COc1ccc(c(c1)O)c1cc2ccc3c(c2oc1=O)[C@@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)[C@H](C(O3)(C)C)O

InChI 1/C31H35N3O12S/c1-31(2)27(39)26(47-13-19(28(40)33-12-23(37)38)34-22(36)9-7-18(32)29(41)42)24-21(46-31)8-4-14-10-17(30(43)45-25(14)24)16-6-5-15(44-3)11-20(16)35/h4-6,8,10-11,18-19,26-27,35,39H,7,9,12-13,32H2,1-3H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/f/h33-34,37,41H

InChI_3D 1S/C31H35N3O12S/c1-31(2)27(39)26(47-13-19(28(40)33-12-23(37)38)34-22(36)9-7-18(32)29(41)42)24-21(46-31)8-4-14-10-17(30(43)45-25(14)24)16-6-5-15(44-3)11-20(16)35/h4-6,8,10-11,18-19,26-27,35,39H,7,9,12-13,32H2,1-3H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/t18-,19-,26-,27-/m1/s1

AuxInfo 1/1/N:23,24,25,1,4,2,28,3,26,13,5,27,29,6,11,7,14,31,30,12,9,16,18,8,10,20,21,17,19,15,22,32,33,34,42,36,38,43,45,37,39,44,35,46,40,41,47/E:(1,2)(37,38)(41,42)/F:23,24,25,1,4,2,28,3,26,13,5,27,29,6,11,7,14,31,30,12,9,16,18,8,10,20,21,17,19,15,22,32,33,34,42,36,43,38,45,37,44,39,35,46,40,41,47/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s3d8;d6s8;s4d5;s5d7;s6;s7d13;s14;;;;;s8;s20;s21;s22;s22;;s16;s18;s26;;s17s29;s19s28;s31;s17s27;s16s30;d15;d16;d17;d18;d19;s10s15;s9s22;s12;s18;s19;s21;s11s25;s20s29;s1;s2;s3;s4;s5;s13;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;s34;s42;s43;s44;s45;/rC:2.0203,1.7335,0;-1.5061,-.8616,0;3.0288,1.7326,0;-2.5061,-.8546,0;-2.499,.8805,0;1.5098,.8605,0;-1,.007,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;-3.0051,.012,0;-1.4939,.8824,0;.5098,.866,0;;.4981,-.8737,0;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;-4.5029,.8818,0;1.4181,-3.4233,0;5.3048,-6.1716,0;.4325,-3.5924,0;3.8594,-2.8685,0;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;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;-.9904,1.7464,0;6.4121,-7.5036,0;-1.153,-5.3864,0;5.4712,-1.2484,0;-4.0051,.0145,0;3.6903,-1.8829,0;1.7717,2.1673,0;-1.2584,-1.2959,0;3.2806,2.1646,0;-2.7578,-1.2867,0;-2.7486,1.3137,0;.2628,1.3007,0;3.0507,-1.0666,0;4.4437,-1.3949,0;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-4.0693,1.1307,0;-4.9366,.6329,0;-4.7518,1.3155,0;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;4.5213,-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;-1.2387,2.1804,0;6.4966,-7.9964,0;-1.0685,-5.8792,0;5.5563,-1.7411,0;

Duplicates ChEBI190780_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190780_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190780_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190780_s0_p0.sdf

Formula	C₃₁H₃₅N₃O₁₂S
MW	673.69
InChIKey	JCLRTFXIZXKXBE-JLNQNJRANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-3.65
logP	2.8402
PSA	273.25
MR	169.315
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.67048
PM7_Total_Energy_ev	-8559.7402
PM7_Electronic_Energy_ev	-92466.35407
PM7_Dipole_Debye	6.23278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	578.13
PM7_COSMO_Volue_cubic_ang	751.63
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.8629114470152115
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(9~{S},10~{R})-9-hydroxy-3-(2-hydroxy-4-methoxy-phenyl)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc2c(c3c1cc(c(=O)o3)c4ccc(cc4O)OC)C(C(C(O2)(C)C)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	COc1ccc(c(c1)O)c1cc2ccc3c(c2oc1=O)[C@@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)[C@H](C(O3)(C)C)O
InChI	1/C31H35N3O12S/c1-31(2)27(39)26(47-13-19(28(40)33-12-23(37)38)34-22(36)9-7-18(32)29(41)42)24-21(46-31)8-4-14-10-17(30(43)45-25(14)24)16-6-5-15(44-3)11-20(16)35/h4-6,8,10-11,18-19,26-27,35,39H,7,9,12-13,32H2,1-3H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/f/h33-34,37,41H
InChI_3D	1S/C31H35N3O12S/c1-31(2)27(39)26(47-13-19(28(40)33-12-23(37)38)34-22(36)9-7-18(32)29(41)42)24-21(46-31)8-4-14-10-17(30(43)45-25(14)24)16-6-5-15(44-3)11-20(16)35/h4-6,8,10-11,18-19,26-27,35,39H,7,9,12-13,32H2,1-3H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/t18-,19-,26-,27-/m1/s1
AuxInfo	1/1/N:23,24,25,1,4,2,28,3,26,13,5,27,29,6,11,7,14,31,30,12,9,16,18,8,10,20,21,17,19,15,22,32,33,34,42,36,38,43,45,37,39,44,35,46,40,41,47/E:(1,2)(37,38)(41,42)/F:23,24,25,1,4,2,28,3,26,13,5,27,29,6,11,7,14,31,30,12,9,16,18,8,10,20,21,17,19,15,22,32,33,34,42,36,43,38,45,37,44,39,35,46,40,41,47/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s3d8;d6s8;s4d5;s5d7;s6;s7d13;s14;;;;;s8;s20;s21;s22;s22;;s16;s18;s26;;s17s29;s19s28;s31;s17s27;s16s30;d15;d16;d17;d18;d19;s10s15;s9s22;s12;s18;s19;s21;s11s25;s20s29;s1;s2;s3;s4;s5;s13;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;s34;s42;s43;s44;s45;/rC:2.0203,1.7335,0;-1.5061,-.8616,0;3.0288,1.7326,0;-2.5061,-.8546,0;-2.499,.8805,0;1.5098,.8605,0;-1,.007,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;-3.0051,.012,0;-1.4939,.8824,0;.5098,.866,0;;.4981,-.8737,0;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;-4.5029,.8818,0;1.4181,-3.4233,0;5.3048,-6.1716,0;.4325,-3.5924,0;3.8594,-2.8685,0;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;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;-.9904,1.7464,0;6.4121,-7.5036,0;-1.153,-5.3864,0;5.4712,-1.2484,0;-4.0051,.0145,0;3.6903,-1.8829,0;1.7717,2.1673,0;-1.2584,-1.2959,0;3.2806,2.1646,0;-2.7578,-1.2867,0;-2.7486,1.3137,0;.2628,1.3007,0;3.0507,-1.0666,0;4.4437,-1.3949,0;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-4.0693,1.1307,0;-4.9366,.6329,0;-4.7518,1.3155,0;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;4.5213,-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;-1.2387,2.1804,0;6.4966,-7.9964,0;-1.0685,-5.8792,0;5.5563,-1.7411,0;
Duplicates	ChEBI190780_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190780_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190780_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190780_s0_p0.sdf