CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193919_p7 (107262)

Formula C₂₈H₃₈N₃O₉S

MW 592.68

InChIKey ARFSXJIGVSWGDY-SDZGQSJBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -2.08

logP 1.3496

PSA 246.43

MR 151.546

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -440.99801

PM7_Total_Energy_ev -7349.3575

PM7_Electronic_Energy_ev -78569.32557

PM7_Dipole_Debye 33.73396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.425

PM7_LUMO_Energy_ev 1.61

PM7_COSMO_Area_square_ang 505.82

PM7_COSMO_Volue_cubic_ang 692.6

PM7_Electron_Affinity_ev -1.61

PM7_Ionization_Energy_ev 5.425

PM7_Energy_Gap_ev 7.035

PM7_Global_Hardness_ev 3.5175

PM7_Global_Softness_ev 0.28429282160625446

PM7_Chemical_Potential_ev -1.9075

PM7_Electronigativity_ev 1.9075

PM7_Back_Donation_Energy_ev -0.879375

PM7_Electrophilicity_ev 0.5172077114427861

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-2-oxo-1-[[(8~{S},9~{R},13~{S},14~{R},17~{S})-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]sulfanylmethyl]ethyl]amino]-5-oxo-pentanoate

SMILES c1c2c(c(c(c1SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O)CCC3C2CCC4(C3CCC4O)C

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSc1cc2[C@@H]3CC[C@]4([C@@H]([C@H]3CCc2c(c1O)O)CC[C@@H]4O)C)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/p-1/fC28H38N3O9S/h29-31H/q-1

InChI_3D 1S/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/p+1/t13-,14+,17-,18+,19+,21+,28+/m1/s1

AuxInfo 1/1/N:22,12,11,14,25,15,23,13,16,1,24,26,17,18,3,2,19,28,27,6,20,7,9,4,5,8,10,21,29,30,31,40,32,34,38,36,37,33,35,39,41/E:(34,35)(39,40)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;;;;s3;s11;;;s14;s13;s2s13;s12s17;s14s18;s15;s16s19s20;s21;s7;s9;s23;;s8s26;s10s25;s28;s8s24;s7s27;d7;d8;d9;d10;s4;s5;s9;s10;s20;s6s26;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s36;s37;s40;s29;/rC:.8679,1.5135,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4977,0;;0,1.0056,0;-3.0214,3.0057,0;-1.5269,4.8761,0;-.6682,7.3787,0;-6.0244,3.9969,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-4.0214,3.0028,0;-.6653,6.3787,0;-5.0214,2.9998,0;-1.521,2.8761,0;-1.524,3.8761,0;-6.0214,2.9969,0;-7.0214,2.994,0;-.6624,5.3787,0;-2.524,3.8732,0;-2.5189,2.1412,0;-2.3944,5.3736,0;-1.5357,7.8761,0;-5.1598,4.4994,0;.8676,-1.4977,0;-.8653,-.5013,0;.1963,7.8812,0;-6.8918,4.4944,0;6.3461,4.3663,0;-1.5181,1.8761,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-4.02,2.5028,0;-4.0229,3.5028,0;-1.1653,6.3772,0;-.1653,6.3801,0;-5.02,2.4998,0;-5.0229,3.4998,0;-2.021,2.8747,0;-1.021,2.8776,0;-1.024,3.8776,0;-6.0199,2.4969,0;-7.0199,2.494,0;-7.0229,3.494,0;-.2286,5.1299,0;-2.7752,4.3055,0;1.3005,-1.7478,0;-.8646,-1.0013,0;6.176,4.8365,0;-7.5214,2.9925,0;

Duplicates ChEBI193919_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193919_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193919_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193919_p7.sdf

Formula	C₂₈H₃₈N₃O₉S
MW	592.68
InChIKey	ARFSXJIGVSWGDY-SDZGQSJBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-2.08
logP	1.3496
PSA	246.43
MR	151.546
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-440.99801
PM7_Total_Energy_ev	-7349.3575
PM7_Electronic_Energy_ev	-78569.32557
PM7_Dipole_Debye	33.73396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.425
PM7_LUMO_Energy_ev	1.61
PM7_COSMO_Area_square_ang	505.82
PM7_COSMO_Volue_cubic_ang	692.6
PM7_Electron_Affinity_ev	-1.61
PM7_Ionization_Energy_ev	5.425
PM7_Energy_Gap_ev	7.035
PM7_Global_Hardness_ev	3.5175
PM7_Global_Softness_ev	0.28429282160625446
PM7_Chemical_Potential_ev	-1.9075
PM7_Electronigativity_ev	1.9075
PM7_Back_Donation_Energy_ev	-0.879375
PM7_Electrophilicity_ev	0.5172077114427861
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-2-oxo-1-[[(8~{S},9~{R},13~{S},14~{R},17~{S})-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]sulfanylmethyl]ethyl]amino]-5-oxo-pentanoate
SMILES	c1c2c(c(c(c1SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O)CCC3C2CCC4(C3CCC4O)C
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSc1cc2[C@@H]3CC[C@]4([C@@H]([C@H]3CCc2c(c1O)O)CC[C@@H]4O)C)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/p-1/fC28H38N3O9S/h29-31H/q-1
InChI_3D	1S/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/p+1/t13-,14+,17-,18+,19+,21+,28+/m1/s1
AuxInfo	1/1/N:22,12,11,14,25,15,23,13,16,1,24,26,17,18,3,2,19,28,27,6,20,7,9,4,5,8,10,21,29,30,31,40,32,34,38,36,37,33,35,39,41/E:(34,35)(39,40)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;;;;s3;s11;;;s14;s13;s2s13;s12s17;s14s18;s15;s16s19s20;s21;s7;s9;s23;;s8s26;s10s25;s28;s8s24;s7s27;d7;d8;d9;d10;s4;s5;s9;s10;s20;s6s26;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s36;s37;s40;s29;/rC:.8679,1.5135,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4977,0;;0,1.0056,0;-3.0214,3.0057,0;-1.5269,4.8761,0;-.6682,7.3787,0;-6.0244,3.9969,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-4.0214,3.0028,0;-.6653,6.3787,0;-5.0214,2.9998,0;-1.521,2.8761,0;-1.524,3.8761,0;-6.0214,2.9969,0;-7.0214,2.994,0;-.6624,5.3787,0;-2.524,3.8732,0;-2.5189,2.1412,0;-2.3944,5.3736,0;-1.5357,7.8761,0;-5.1598,4.4994,0;.8676,-1.4977,0;-.8653,-.5013,0;.1963,7.8812,0;-6.8918,4.4944,0;6.3461,4.3663,0;-1.5181,1.8761,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-4.02,2.5028,0;-4.0229,3.5028,0;-1.1653,6.3772,0;-.1653,6.3801,0;-5.02,2.4998,0;-5.0229,3.4998,0;-2.021,2.8747,0;-1.021,2.8776,0;-1.024,3.8776,0;-6.0199,2.4969,0;-7.0199,2.494,0;-7.0229,3.494,0;-.2286,5.1299,0;-2.7752,4.3055,0;1.3005,-1.7478,0;-.8646,-1.0013,0;6.176,4.8365,0;-7.5214,2.9925,0;
Duplicates	ChEBI193919_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193919_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193919_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193919_p7.sdf