CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33993_p7 (10589)

Formula C₂₀H₂₄N₃O₇S

MW 450.49

InChIKey UWBZAZWPTVBBEL-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 -307.30117

PM7_Total_Energy_ev -5585.8003

PM7_Electronic_Energy_ev -49112.31159

PM7_Dipole_Debye 3.30795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.811

PM7_LUMO_Energy_ev 1.241

PM7_COSMO_Area_square_ang 396.4

PM7_COSMO_Volue_cubic_ang 521.69

PM7_Electron_Affinity_ev -1.241

PM7_Ionization_Energy_ev 5.811

PM7_Energy_Gap_ev 7.052

PM7_Global_Hardness_ev 3.526

PM7_Global_Softness_ev 0.28360748723766305

PM7_Chemical_Potential_ev -2.285

PM7_Electronigativity_ev 2.285

PM7_Back_Donation_Energy_ev -0.8815

PM7_Electrophilicity_ev 0.7403892512762337

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

SMILES c1ccc2c(c1)C=CC(C2SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])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)[NH3+]

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)/p-1/fC20H24N3O7S/h21-23H/q-1

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)/p+1/t13-,14-,15+,18+/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,17,8,15,16,18,5,6,20,19,14,9,11,13,10,12,21,22,23,30,24,26,28,25,27,29,31/E:(26,27)(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;s14;s13s18;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;1.8844,4.6831,0;-.4659,5.1394,0;-2.7414,6.4892,0;4.8209,5.8566,0;2.6012,1.5124,0;3.4735,1.0079,0;2.648,5.3288,0;-2.0957,5.7256,0;3.4116,5.9745,0;.8255,3.6123,0;.1798,4.3759,0;4.1751,6.6202,0;4.9387,7.2659,0;-1.45,4.962,0;.9434,5.0216,0;2.0618,3.699,0;-.1275,6.0804,0;-2.403,7.4302,0;4.4824,4.9157,0;-3.7256,6.3118,0;5.805,6.0341,0;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;2.3251,5.7106,0;2.9708,4.947,0;-1.7139,6.0485,0;-2.4775,5.4028,0;3.0887,6.3563,0;3.7344,5.5927,0;.4437,3.2894,0;1.2073,3.9351,0;-.202,4.053,0;3.8523,7.002,0;4.6159,7.6477,0;5.2616,6.8841,0;-1.6193,4.4915,0;.8547,5.5136,0;4.5646,2.7391,0;5.3205,7.5888,0;

Duplicates ChEBI33993_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33993_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33993_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33993_p7.sdf

Formula	C₂₀H₂₄N₃O₇S
MW	450.49
InChIKey	UWBZAZWPTVBBEL-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	-307.30117
PM7_Total_Energy_ev	-5585.8003
PM7_Electronic_Energy_ev	-49112.31159
PM7_Dipole_Debye	3.30795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.811
PM7_LUMO_Energy_ev	1.241
PM7_COSMO_Area_square_ang	396.4
PM7_COSMO_Volue_cubic_ang	521.69
PM7_Electron_Affinity_ev	-1.241
PM7_Ionization_Energy_ev	5.811
PM7_Energy_Gap_ev	7.052
PM7_Global_Hardness_ev	3.526
PM7_Global_Softness_ev	0.28360748723766305
PM7_Chemical_Potential_ev	-2.285
PM7_Electronigativity_ev	2.285
PM7_Back_Donation_Energy_ev	-0.8815
PM7_Electrophilicity_ev	0.7403892512762337
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{R})-2-hydroxy-1,2-dihydronaphthalen-1-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc2c(c1)C=CC(C2SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])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)[NH3+]
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)/p-1/fC20H24N3O7S/h21-23H/q-1
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)/p+1/t13-,14-,15+,18+/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,17,8,15,16,18,5,6,20,19,14,9,11,13,10,12,21,22,23,30,24,26,28,25,27,29,31/E:(26,27)(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;s14;s13s18;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;1.8844,4.6831,0;-.4659,5.1394,0;-2.7414,6.4892,0;4.8209,5.8566,0;2.6012,1.5124,0;3.4735,1.0079,0;2.648,5.3288,0;-2.0957,5.7256,0;3.4116,5.9745,0;.8255,3.6123,0;.1798,4.3759,0;4.1751,6.6202,0;4.9387,7.2659,0;-1.45,4.962,0;.9434,5.0216,0;2.0618,3.699,0;-.1275,6.0804,0;-2.403,7.4302,0;4.4824,4.9157,0;-3.7256,6.3118,0;5.805,6.0341,0;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;2.3251,5.7106,0;2.9708,4.947,0;-1.7139,6.0485,0;-2.4775,5.4028,0;3.0887,6.3563,0;3.7344,5.5927,0;.4437,3.2894,0;1.2073,3.9351,0;-.202,4.053,0;3.8523,7.002,0;4.6159,7.6477,0;5.2616,6.8841,0;-1.6193,4.4915,0;.8547,5.5136,0;4.5646,2.7391,0;5.3205,7.5888,0;
Duplicates	ChEBI33993_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33993_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33993_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33993_p7.sdf