CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33995_p7 (10592)

Formula C₂₀H₂₄N₃O₇S

MW 450.49

InChIKey HBBDHJOSZGOTBV-BEAGTTAHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.91

logP -0.2087

PSA 205.97

MR 114.527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.71131

PM7_Total_Energy_ev -5585.84477

PM7_Electronic_Energy_ev -48116.41261

PM7_Dipole_Debye 4.51097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.134

PM7_LUMO_Energy_ev 1.289

PM7_COSMO_Area_square_ang 408.41

PM7_COSMO_Volue_cubic_ang 509.05

PM7_Electron_Affinity_ev -1.289

PM7_Ionization_Energy_ev 6.134

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -2.4225

PM7_Electronigativity_ev 2.4225

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 0.7905841640846019

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{R})-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc2c(c1)C=CC(C2O)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]1C=Cc2c([C@H]1O)cccc2)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/p-1/fC20H24N3O7S/h21-23H/q-1

InChI_3D 1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/p+1/t13-,14-,15+,18+/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,17,8,15,16,18,5,6,20,19,14,9,11,13,10,12,21,22,23,24,26,28,30,25,27,29,31/E:(25,26)(29,30)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;;;;s6;s8s13;s9;s11;s15;;s10s18;s12s17;s20;s10s16;s9s19;d9;d10;d11;d12;s11;s12;s13;s14s18;s1;s2;s3;s4;s7;s8;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s30;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;5.8696,3.2047,0;5.0984,5.4713,0;5.1399,8.1168,0;8.3465,1.2388,0;2.6012,1.5124,0;3.4735,1.0079,0;6.8092,2.8627,0;4.7978,7.1771,0;7.7489,2.5206,0;4.4142,3.592,0;4.7563,4.5317,0;8.6886,2.1785,0;9.6282,1.8364,0;4.4557,6.2374,0;5.696,4.1896,0;5.1035,2.562,0;6.0832,5.6449,0;6.1247,8.2903,0;7.3617,1.0652,0;4.4971,8.8828,0;8.9892,.4727,0;1.9555,2.276,0;4.0722,2.6523,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;6.9803,3.3325,0;6.6382,2.3928,0;5.2676,7.006,0;4.3279,7.3481,0;7.92,2.9904,0;7.5779,2.0507,0;4.8841,3.4209,0;3.9444,3.763,0;4.2865,4.7027,0;8.8596,2.6483,0;9.7993,2.3062,0;9.4572,1.3666,0;3.9633,6.1506,0;6.079,4.5109,0;2.1247,2.7465,0;10.0981,1.6654,0;

Duplicates ChEBI33995_p7;ChEBI34000_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33995_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33995_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33995_p7.sdf

Formula	C₂₀H₂₄N₃O₇S
MW	450.49
InChIKey	HBBDHJOSZGOTBV-BEAGTTAHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.91
logP	-0.2087
PSA	205.97
MR	114.527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.71131
PM7_Total_Energy_ev	-5585.84477
PM7_Electronic_Energy_ev	-48116.41261
PM7_Dipole_Debye	4.51097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.134
PM7_LUMO_Energy_ev	1.289
PM7_COSMO_Area_square_ang	408.41
PM7_COSMO_Volue_cubic_ang	509.05
PM7_Electron_Affinity_ev	-1.289
PM7_Ionization_Energy_ev	6.134
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-2.4225
PM7_Electronigativity_ev	2.4225
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	0.7905841640846019
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{R})-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc2c(c1)C=CC(C2O)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]1C=Cc2c([C@H]1O)cccc2)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/p-1/fC20H24N3O7S/h21-23H/q-1
InChI_3D	1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/p+1/t13-,14-,15+,18+/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,17,8,15,16,18,5,6,20,19,14,9,11,13,10,12,21,22,23,24,26,28,30,25,27,29,31/E:(25,26)(29,30)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;;;;s6;s8s13;s9;s11;s15;;s10s18;s12s17;s20;s10s16;s9s19;d9;d10;d11;d12;s11;s12;s13;s14s18;s1;s2;s3;s4;s7;s8;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s30;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;5.8696,3.2047,0;5.0984,5.4713,0;5.1399,8.1168,0;8.3465,1.2388,0;2.6012,1.5124,0;3.4735,1.0079,0;6.8092,2.8627,0;4.7978,7.1771,0;7.7489,2.5206,0;4.4142,3.592,0;4.7563,4.5317,0;8.6886,2.1785,0;9.6282,1.8364,0;4.4557,6.2374,0;5.696,4.1896,0;5.1035,2.562,0;6.0832,5.6449,0;6.1247,8.2903,0;7.3617,1.0652,0;4.4971,8.8828,0;8.9892,.4727,0;1.9555,2.276,0;4.0722,2.6523,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;6.9803,3.3325,0;6.6382,2.3928,0;5.2676,7.006,0;4.3279,7.3481,0;7.92,2.9904,0;7.5779,2.0507,0;4.8841,3.4209,0;3.9444,3.763,0;4.2865,4.7027,0;8.8596,2.6483,0;9.7993,2.3062,0;9.4572,1.3666,0;3.9633,6.1506,0;6.079,4.5109,0;2.1247,2.7465,0;10.0981,1.6654,0;
Duplicates	ChEBI33995_p7;ChEBI34000_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33995_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33995_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33995_p7.sdf