CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193932_s0_p7 (107276)

Formula C₃₁H₃₈N₃O₁₃S

MW 692.71

InChIKey LLHPGDQRFQGQAO-QJTLQTENNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 88

Number_Heavy_Atoms 48

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 16

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -1.51

logP 1.1805

PSA 277.78

MR 171.679

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -578.06922

PM7_Total_Energy_ev -8898.36638

PM7_Electronic_Energy_ev -104121.60021

PM7_Dipole_Debye 9.62919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.068

PM7_LUMO_Energy_ev 0.67

PM7_COSMO_Area_square_ang 523.47

PM7_COSMO_Volue_cubic_ang 800.69

PM7_Electron_Affinity_ev -0.67

PM7_Ionization_Energy_ev 6.068

PM7_Energy_Gap_ev 6.738

PM7_Global_Hardness_ev 3.369

PM7_Global_Softness_ev 0.2968239833778569

PM7_Chemical_Potential_ev -2.699

PM7_Electronigativity_ev 2.699

PM7_Back_Donation_Energy_ev -0.84225

PM7_Electrophilicity_ev 1.08112214306916

OPENEYE_Name (2~{R})-5-[[(1~{S})-1-[[(1~{R},2~{R})-3-[[(8~{S},9~{R})-8-(1-acetoxy-1-methyl-ethyl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl]oxy]-1,2-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-2-azaniumyl-5-oxo-pentanoate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C)OC(=O)C(C)C(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@@H](C(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)C)(C)C)ccc1c2oc(=O)cc1)C)C)CC[C@H](C(=O)O)[NH3+]

InChI 1/C31H39N3O13S/c1-14(15(2)48-13-19(28(40)33-12-22(37)38)34-21(36)10-8-18(32)29(41)42)30(43)46-26-24-20(44-27(26)31(4,5)47-16(3)35)9-6-17-7-11-23(39)45-25(17)24/h6-7,9,11,14-15,18-19,26-27H,8,10,12-13,32H2,1-5H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/p-1/fC31H38N3O13S/h32-34H/q-1

InChI_3D 1S/C31H39N3O13S/c1-14(15(2)48-13-19(28(40)33-12-22(37)38)34-21(36)10-8-18(32)29(41)42)30(43)46-26-24-20(44-27(26)31(4,5)47-16(3)35)9-6-17-7-11-23(39)45-25(17)24/h6-7,9,11,14-15,18-19,26-27H,8,10,12-13,32H2,1-5H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/p+1/t14-,15+,18+,19+,26+,27-/m0/s1

AuxInfo 1/1/N:19,20,18,21,22,1,7,25,2,23,8,24,26,28,30,12,3,29,27,5,10,13,9,4,6,16,17,11,15,14,31,32,33,34,38,36,39,44,35,37,41,45,40,43,42,46,47,48/E:(4,5)(37,38)(41,42)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;;;;;s4;s16;s12;;;;;s10;s13;s23;;s11s26;s14s19;s15s25;s20s28;s17s21s22;s29;s11s24;s10s27;d9;d10;d11;d12;d13;d14;d15;s6s9;s5s17;s13;s15;s14s16;s12s31;s26s30;s1;s2;s7;s8;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s32;s32;s33;s34;s32;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;3.5729,-3.1794,0;4.6743,-1.0536,0;1.813,4.8532,0;7.3111,-.8364,0;1.2294,1.7982,0;3.8694,-6.3277,0;2.814,2.4976,0;3.817,2.5999,0;.8342,4.6484,0;.7184,.4796,0;3.4629,1.6909,0;4.4374,4.5176,0;3.2538,5.2916,0;3.9767,-4.0942,0;6.3963,-1.2402,0;4.3805,-5.0091,0;3.3557,-.5425,0;3.7595,-1.4574,0;1.6332,.8834,0;4.7842,-5.9239,0;2.5481,1.2872,0;3.4586,4.3128,0;5.188,-6.8388,0;5.4814,-1.644,0;4.1633,-2.3722,0;-.8675,1.5031,0;2.5787,-3.0716,0;4.782,-.0594,0;2.125,5.8033,0;7.4189,.1578,0;.2353,1.9059,0;3.0623,-5.7373,0;.8679,1.5134,0;4.224,1.6775,0;8.1183,-1.4268,0;3.7617,-7.3219,0;1.8198,2.6053,0;2.4798,4.108,0;2.9519,.3723,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.8156,2.9976,0;4.293,2.7529,0;.7318,5.1378,0;.9366,4.159,0;.3448,4.546,0;.5165,.937,0;.9203,.0221,0;.261,.2777,0;3.6648,1.2335,0;3.261,2.1484,0;3.9204,1.8928,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;3.7432,5.394,0;2.7644,5.1892,0;3.1513,5.781,0;4.4341,-3.8923,0;3.5192,-4.2961,0;6.1944,-.7828,0;6.5982,-1.6976,0;4.8379,-4.8072,0;3.923,-5.211,0;3.8131,-.3407,0;2.8982,-.7444,0;3.302,-1.6593,0;1.8351,.4259,0;5.2417,-5.722,0;2.3462,1.7446,0;5.6455,-6.6369,0;4.7306,-7.0407,0;5.4276,-2.1411,0;4.6603,-2.4261,0;5.3899,-7.2962,0;

Duplicates ChEBI193932_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193932_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193932_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193932_s0_p7.sdf

Formula	C₃₁H₃₈N₃O₁₃S
MW	692.71
InChIKey	LLHPGDQRFQGQAO-QJTLQTENNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	88
Number_Heavy_Atoms	48
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	16
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-1.51
logP	1.1805
PSA	277.78
MR	171.679
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-578.06922
PM7_Total_Energy_ev	-8898.36638
PM7_Electronic_Energy_ev	-104121.60021
PM7_Dipole_Debye	9.62919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.068
PM7_LUMO_Energy_ev	0.67
PM7_COSMO_Area_square_ang	523.47
PM7_COSMO_Volue_cubic_ang	800.69
PM7_Electron_Affinity_ev	-0.67
PM7_Ionization_Energy_ev	6.068
PM7_Energy_Gap_ev	6.738
PM7_Global_Hardness_ev	3.369
PM7_Global_Softness_ev	0.2968239833778569
PM7_Chemical_Potential_ev	-2.699
PM7_Electronigativity_ev	2.699
PM7_Back_Donation_Energy_ev	-0.84225
PM7_Electrophilicity_ev	1.08112214306916
OPENEYE_Name	(2~{R})-5-[[(1~{S})-1-[[(1~{R},2~{R})-3-[[(8~{S},9~{R})-8-(1-acetoxy-1-methyl-ethyl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl]oxy]-1,2-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-2-azaniumyl-5-oxo-pentanoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C)OC(=O)C(C)C(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@@H](C(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)C)(C)C)ccc1c2oc(=O)cc1)C)C)CC[C@H](C(=O)O)[NH3+]
InChI	1/C31H39N3O13S/c1-14(15(2)48-13-19(28(40)33-12-22(37)38)34-21(36)10-8-18(32)29(41)42)30(43)46-26-24-20(44-27(26)31(4,5)47-16(3)35)9-6-17-7-11-23(39)45-25(17)24/h6-7,9,11,14-15,18-19,26-27H,8,10,12-13,32H2,1-5H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/p-1/fC31H38N3O13S/h32-34H/q-1
InChI_3D	1S/C31H39N3O13S/c1-14(15(2)48-13-19(28(40)33-12-22(37)38)34-21(36)10-8-18(32)29(41)42)30(43)46-26-24-20(44-27(26)31(4,5)47-16(3)35)9-6-17-7-11-23(39)45-25(17)24/h6-7,9,11,14-15,18-19,26-27H,8,10,12-13,32H2,1-5H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/p+1/t14-,15+,18+,19+,26+,27-/m0/s1
AuxInfo	1/1/N:19,20,18,21,22,1,7,25,2,23,8,24,26,28,30,12,3,29,27,5,10,13,9,4,6,16,17,11,15,14,31,32,33,34,38,36,39,44,35,37,41,45,40,43,42,46,47,48/E:(4,5)(37,38)(41,42)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;;;;;s4;s16;s12;;;;;s10;s13;s23;;s11s26;s14s19;s15s25;s20s28;s17s21s22;s29;s11s24;s10s27;d9;d10;d11;d12;d13;d14;d15;s6s9;s5s17;s13;s15;s14s16;s12s31;s26s30;s1;s2;s7;s8;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s32;s32;s33;s34;s32;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;3.5729,-3.1794,0;4.6743,-1.0536,0;1.813,4.8532,0;7.3111,-.8364,0;1.2294,1.7982,0;3.8694,-6.3277,0;2.814,2.4976,0;3.817,2.5999,0;.8342,4.6484,0;.7184,.4796,0;3.4629,1.6909,0;4.4374,4.5176,0;3.2538,5.2916,0;3.9767,-4.0942,0;6.3963,-1.2402,0;4.3805,-5.0091,0;3.3557,-.5425,0;3.7595,-1.4574,0;1.6332,.8834,0;4.7842,-5.9239,0;2.5481,1.2872,0;3.4586,4.3128,0;5.188,-6.8388,0;5.4814,-1.644,0;4.1633,-2.3722,0;-.8675,1.5031,0;2.5787,-3.0716,0;4.782,-.0594,0;2.125,5.8033,0;7.4189,.1578,0;.2353,1.9059,0;3.0623,-5.7373,0;.8679,1.5134,0;4.224,1.6775,0;8.1183,-1.4268,0;3.7617,-7.3219,0;1.8198,2.6053,0;2.4798,4.108,0;2.9519,.3723,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.8156,2.9976,0;4.293,2.7529,0;.7318,5.1378,0;.9366,4.159,0;.3448,4.546,0;.5165,.937,0;.9203,.0221,0;.261,.2777,0;3.6648,1.2335,0;3.261,2.1484,0;3.9204,1.8928,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;3.7432,5.394,0;2.7644,5.1892,0;3.1513,5.781,0;4.4341,-3.8923,0;3.5192,-4.2961,0;6.1944,-.7828,0;6.5982,-1.6976,0;4.8379,-4.8072,0;3.923,-5.211,0;3.8131,-.3407,0;2.8982,-.7444,0;3.302,-1.6593,0;1.8351,.4259,0;5.2417,-5.722,0;2.3462,1.7446,0;5.6455,-6.6369,0;4.7306,-7.0407,0;5.4276,-2.1411,0;4.6603,-2.4261,0;5.3899,-7.2962,0;
Duplicates	ChEBI193932_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193932_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193932_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193932_s0_p7.sdf