CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185105_s0_p7 (99769)

Formula C₂₈H₃₆N₃O₉S

MW 590.67

InChIKey ZKSQMGPMDHYFMB-AEUBSQJDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.37

logP 1.5578

PSA 243.27

MR 150.584

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.76142

PM7_Total_Energy_ev -7321.65665

PM7_Electronic_Energy_ev -77555.45058

PM7_Dipole_Debye 24.40591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.537

PM7_LUMO_Energy_ev 1.776

PM7_COSMO_Area_square_ang 492.73

PM7_COSMO_Volue_cubic_ang 681.08

PM7_Electron_Affinity_ev -1.776

PM7_Ionization_Energy_ev 5.537

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -1.8805

PM7_Electronigativity_ev 1.8805

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 0.4835608163544373

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

SMILES c1c2c(c(c(c1O)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])CCC3C2CCC4(C3CCC4=O)C

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CSc1c(O)c(O)cc2c1CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CCC2=O)C)CC[C@H](C(=O)O)[NH3+]

InChI 1/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/p-1/fC28H36N3O9S/h29-31H/q-1

InChI_3D 1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/p+1/t13-,14-,17-,18-,19-,28+/m1/s1

AuxInfo 1/1/N:22,14,12,15,25,13,23,16,17,1,24,26,18,19,3,2,20,28,27,4,7,8,10,5,6,9,11,21,29,30,31,37,32,33,35,39,38,34,36,40,41/E:(35,36)(39,40)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;;;;;;s3;s7;s12;s13;;s16;s2s16;s14s18;s15s19;s7s17s20;s21;s8;s10;s23;;s9s26;s11s25;s28;s9s24;s8s27;d7;d8;d9;d10;d11;s4;s5;s10;s11;s6s26;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s37;s38;s29;/rC:.8679,1.5135,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;;.8679,-.4977,0;5.2187,3.0279,0;.6349,-3.3637,0;-1.731,-2.9969,0;-4.3292,-3.496,0;1.2679,-6.4619,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;1.1346,-4.2298,0;-3.463,-2.9963,0;1.6344,-5.096,0;.0014,-1.9974,0;-.8648,-2.4971,0;2.1341,-5.9622,0;2.6338,-6.8284,0;-2.5968,-2.4966,0;-.3651,-3.3633,0;5.2185,4.0279,0;1.1352,-2.4978,0;-1.7313,-3.9969,0;-4.3295,-4.496,0;.402,-5.9617,0;-.8675,1.5031,0;-.8653,-.5013,0;-5.1951,-2.9957,0;1.2676,-7.4619,0;.8676,-1.4977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.5677,-3.98,0;.7016,-4.4797,0;-3.2132,-3.4294,0;-3.7129,-2.5632,0;2.0675,-4.8462,0;1.2013,-5.3459,0;.2513,-2.4305,0;-.2485,-1.5643,0;-1.1147,-2.064,0;2.5672,-5.7124,0;3.0669,-6.5785,0;2.2007,-7.0783,0;-2.5967,-1.9966,0;-.6152,-3.7963,0;-1.2998,1.2518,0;-1.2987,-.2519,0;2.8837,-7.2615,0;

Duplicates ChEBI185105_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185105_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185105_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185105_s0_p7.sdf

Formula	C₂₈H₃₆N₃O₉S
MW	590.67
InChIKey	ZKSQMGPMDHYFMB-AEUBSQJDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.37
logP	1.5578
PSA	243.27
MR	150.584
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.76142
PM7_Total_Energy_ev	-7321.65665
PM7_Electronic_Energy_ev	-77555.45058
PM7_Dipole_Debye	24.40591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.537
PM7_LUMO_Energy_ev	1.776
PM7_COSMO_Area_square_ang	492.73
PM7_COSMO_Volue_cubic_ang	681.08
PM7_Electron_Affinity_ev	-1.776
PM7_Ionization_Energy_ev	5.537
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-1.8805
PM7_Electronigativity_ev	1.8805
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	0.4835608163544373
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(8~{R},9~{R},13~{S},14~{R})-2,3-dihydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-4-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1c2c(c(c(c1O)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])CCC3C2CCC4(C3CCC4=O)C
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CSc1c(O)c(O)cc2c1CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CCC2=O)C)CC[C@H](C(=O)O)[NH3+]
InChI	1/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/p-1/fC28H36N3O9S/h29-31H/q-1
InChI_3D	1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/p+1/t13-,14-,17-,18-,19-,28+/m1/s1
AuxInfo	1/1/N:22,14,12,15,25,13,23,16,17,1,24,26,18,19,3,2,20,28,27,4,7,8,10,5,6,9,11,21,29,30,31,37,32,33,35,39,38,34,36,40,41/E:(35,36)(39,40)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;;;;;;s3;s7;s12;s13;;s16;s2s16;s14s18;s15s19;s7s17s20;s21;s8;s10;s23;;s9s26;s11s25;s28;s9s24;s8s27;d7;d8;d9;d10;d11;s4;s5;s10;s11;s6s26;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s37;s38;s29;/rC:.8679,1.5135,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;;.8679,-.4977,0;5.2187,3.0279,0;.6349,-3.3637,0;-1.731,-2.9969,0;-4.3292,-3.496,0;1.2679,-6.4619,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;1.1346,-4.2298,0;-3.463,-2.9963,0;1.6344,-5.096,0;.0014,-1.9974,0;-.8648,-2.4971,0;2.1341,-5.9622,0;2.6338,-6.8284,0;-2.5968,-2.4966,0;-.3651,-3.3633,0;5.2185,4.0279,0;1.1352,-2.4978,0;-1.7313,-3.9969,0;-4.3295,-4.496,0;.402,-5.9617,0;-.8675,1.5031,0;-.8653,-.5013,0;-5.1951,-2.9957,0;1.2676,-7.4619,0;.8676,-1.4977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.5677,-3.98,0;.7016,-4.4797,0;-3.2132,-3.4294,0;-3.7129,-2.5632,0;2.0675,-4.8462,0;1.2013,-5.3459,0;.2513,-2.4305,0;-.2485,-1.5643,0;-1.1147,-2.064,0;2.5672,-5.7124,0;3.0669,-6.5785,0;2.2007,-7.0783,0;-2.5967,-1.9966,0;-.6152,-3.7963,0;-1.2998,1.2518,0;-1.2987,-.2519,0;2.8837,-7.2615,0;
Duplicates	ChEBI185105_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185105_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185105_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185105_s0_p7.sdf