CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33993_p0 (10588)

Formula C₂₀H₂₅N₃O₇S

MW 451.49

InChIKey UWBZAZWPTVBBEL-MRXGIOSZNA-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 -271.5262

PM7_Total_Energy_ev -5597.6742

PM7_Electronic_Energy_ev -48471.72408

PM7_Dipole_Debye 5.67285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 410.27

PM7_COSMO_Volue_cubic_ang 531.99

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.6720615550755937

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

SMILES c1ccc2c(c1)C=CC(C2SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H]1[C@H](O)C=Cc2c1cccc2)CC[C@@H](C(=O)O)N

InChI 1/C20H25N3O7S/c21-13(20(29)30)6-8-16(25)23-14(19(28)22-9-17(26)27)10-31-18-12-4-2-1-3-11(12)5-7-15(18)24/h1-5,7,13-15,18,24H,6,8-10,21H2,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/f/h22-23,26,29H

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

AuxInfo 1/1/N:1,2,3,4,7,17,8,15,16,18,5,6,20,19,14,9,11,13,10,12,21,22,23,30,24,26,28,25,27,29,31/E:(26,27)(29,30)/F:1,2,3,4,7,17,8,15,16,18,5,6,20,19,14,9,11,13,10,12,21,22,23,30,24,28,26,25,29,27,31/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;s14;s13s18;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;1.8844,4.6831,0;-.5838,3.7301,0;-3.0519,2.7772,0;4.8209,5.8567,0;2.6012,1.5124,0;3.4735,1.0079,0;2.648,5.3288,0;-2.2884,3.4229,0;3.4116,5.9745,0;.8255,3.6123,0;.1798,4.3759,0;4.1751,6.6202,0;4.9387,7.2659,0;-1.5248,4.0686,0;.9434,5.0216,0;2.0618,3.699,0;-.4064,2.746,0;-2.8745,1.793,0;5.805,6.0341,0;-3.9929,3.1156,0;4.4824,4.9157,0;4.0722,2.6523,0;1.4712,2.8487,0;-.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;2.9708,4.947,0;2.3251,5.7106,0;-1.9655,3.0411,0;-2.6112,3.8047,0;3.7344,5.5927,0;3.0887,6.3563,0;.4437,3.2894,0;1.2073,3.9351,0;-.143,4.7576,0;3.8523,7.002,0;5.4092,7.0967,0;4.85,7.758,0;-1.6135,4.5607,0;.8547,5.5136,0;-4.3747,2.7928,0;4.8053,4.5339,0;4.5646,2.7391,0;

Duplicates ChEBI33993_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33993_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33993_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33993_p0.sdf

Formula	C₂₀H₂₅N₃O₇S
MW	451.49
InChIKey	UWBZAZWPTVBBEL-MRXGIOSZNA-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	-271.5262
PM7_Total_Energy_ev	-5597.6742
PM7_Electronic_Energy_ev	-48471.72408
PM7_Dipole_Debye	5.67285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	410.27
PM7_COSMO_Volue_cubic_ang	531.99
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.6720615550755937
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(1~{R},2~{R})-2-hydroxy-1,2-dihydronaphthalen-1-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc2c(c1)C=CC(C2SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H]1[C@H](O)C=Cc2c1cccc2)CC[C@@H](C(=O)O)N
InChI	1/C20H25N3O7S/c21-13(20(29)30)6-8-16(25)23-14(19(28)22-9-17(26)27)10-31-18-12-4-2-1-3-11(12)5-7-15(18)24/h1-5,7,13-15,18,24H,6,8-10,21H2,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/f/h22-23,26,29H
InChI_3D	1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(25)23-14(19(28)22-9-17(26)27)10-31-18-12-4-2-1-3-11(12)5-7-15(18)24/h1-5,7,13-15,18,24H,6,8-10,21H2,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/t13-,14-,15+,18+/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,17,8,15,16,18,5,6,20,19,14,9,11,13,10,12,21,22,23,30,24,26,28,25,27,29,31/E:(26,27)(29,30)/F:1,2,3,4,7,17,8,15,16,18,5,6,20,19,14,9,11,13,10,12,21,22,23,30,24,28,26,25,29,27,31/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;s14;s13s18;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;1.8844,4.6831,0;-.5838,3.7301,0;-3.0519,2.7772,0;4.8209,5.8567,0;2.6012,1.5124,0;3.4735,1.0079,0;2.648,5.3288,0;-2.2884,3.4229,0;3.4116,5.9745,0;.8255,3.6123,0;.1798,4.3759,0;4.1751,6.6202,0;4.9387,7.2659,0;-1.5248,4.0686,0;.9434,5.0216,0;2.0618,3.699,0;-.4064,2.746,0;-2.8745,1.793,0;5.805,6.0341,0;-3.9929,3.1156,0;4.4824,4.9157,0;4.0722,2.6523,0;1.4712,2.8487,0;-.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;2.9708,4.947,0;2.3251,5.7106,0;-1.9655,3.0411,0;-2.6112,3.8047,0;3.7344,5.5927,0;3.0887,6.3563,0;.4437,3.2894,0;1.2073,3.9351,0;-.143,4.7576,0;3.8523,7.002,0;5.4092,7.0967,0;4.85,7.758,0;-1.6135,4.5607,0;.8547,5.5136,0;-4.3747,2.7928,0;4.8053,4.5339,0;4.5646,2.7391,0;
Duplicates	ChEBI33993_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33993_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33993_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33993_p0.sdf