CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33995_p0 (10591)

Formula C₂₀H₂₅N₃O₇S

MW 451.49

InChIKey HBBDHJOSZGOTBV-DEZOTRADNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.33

logP 1.2084

PSA 204.35

MR 113.269

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.93602

PM7_Total_Energy_ev -5597.59

PM7_Electronic_Energy_ev -48169.18101

PM7_Dipole_Debye 3.97789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 412.95

PM7_COSMO_Volue_cubic_ang 524.39

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.3969524547187797

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(1~{R},2~{R})-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc2c(c1)C=CC(C2O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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)N

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)/f/h22-23,25,29H

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)/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:1,2,3,4,7,17,8,15,16,18,5,6,20,19,14,9,11,13,10,12,21,22,23,24,28,26,30,25,29,27,31/rA:56cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;s30;/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;10.0113,2.1578,0;9.715,1.344,0;3.9633,6.1506,0;6.079,4.5109,0;4.6682,9.3527,0;8.8182,.0029,0;2.1247,2.7465,0;

Duplicates ChEBI33995_p0;ChEBI34000_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33995_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33995_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33995_p0.sdf

Formula	C₂₀H₂₅N₃O₇S
MW	451.49
InChIKey	HBBDHJOSZGOTBV-DEZOTRADNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.33
logP	1.2084
PSA	204.35
MR	113.269
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.93602
PM7_Total_Energy_ev	-5597.59
PM7_Electronic_Energy_ev	-48169.18101
PM7_Dipole_Debye	3.97789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	412.95
PM7_COSMO_Volue_cubic_ang	524.39
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.3969524547187797
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(1~{R},2~{R})-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc2c(c1)C=CC(C2O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
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)N
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)/f/h22-23,25,29H
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)/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:1,2,3,4,7,17,8,15,16,18,5,6,20,19,14,9,11,13,10,12,21,22,23,24,28,26,30,25,29,27,31/rA:56cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;s30;/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;10.0113,2.1578,0;9.715,1.344,0;3.9633,6.1506,0;6.079,4.5109,0;4.6682,9.3527,0;8.8182,.0029,0;2.1247,2.7465,0;
Duplicates	ChEBI33995_p0;ChEBI34000_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33995_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33995_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33995_p0.sdf