CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2964_m1_s0_p0 (940)

Formula C₁₈H₂₉N₃O₅S

MW 399.5

InChIKey PZLOCBSBEUDCPF-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 0.2318

PSA 147.43

MR 110.04

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.62014

PM7_Total_Energy_ev -4813.0831

PM7_Electronic_Energy_ev -39366.46092

PM7_Dipole_Debye 4.63916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 410.03

PM7_COSMO_Volue_cubic_ang 478.4

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 3.2431108797501302

OPENEYE_Name (4~{R},5~{S},6~{S})-6-[(1~{S})-1-hydroxyethyl]-3-[(3~{S},5~{S})-5-[(1~{R})-1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

SMILES C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CC(NC3)C(CCNC)O)C(=O)O

Canonical_SMILES CNCC[C@H]([C@H]1NC[C@H](C1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@@H](O)C)O

InChI 1/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9+,10+,11+,12-,13-,14-/m1/s1

AuxInfo 1/1/N:12,13,14,15,16,5,6,7,17,10,11,18,8,9,1,2,3,4,21,19,20,25,26,22,23,24,27/E:(25,26)/F:12,13,14,15,16,5,6,7,17,10,11,18,8,9,1,2,3,4,21,19,20,25,26,22,24,23,27/rA:56cCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;s3;s7s8;s5s6;s5;s7;;;;s15;s8s13;s11s15;s6s11;s1s3s9;s14s16;d3;d4;s4;s17;s18;s2s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s24;s25;s26;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;2.1832,2.4683,0;2.6849,.9259,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.8752,1.5153,0;3.1832,2.4671,0;-1.2994,2.4079,0;-5.2892,.5002,0;1.7686,7.5966,0;2.8933,5.2018,0;2.7879,6.1962,0;-4.2892,.5002,0;2.9987,4.2074,0;3.497,1.5172,0;-1.5392,-.4999,0;2.6825,7.1907,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;-4.2892,1.5002,0;3.9931,4.3128,0;1,-.0001,0;1.6941,2.5719,0;2.2356,2.9655,0;3.0196,.5544,0;2.3503,.5544,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.4183,1.7184,0;3.6719,2.5725,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;1.9715,8.0535,0;1.5656,7.1396,0;1.3116,7.7995,0;2.3961,5.1491,0;3.3905,5.2545,0;2.2907,6.1435,0;3.2851,6.2489,0;-4.2892,.0002,0;2.5015,4.1547,0;3.973,1.3642,0;3.0867,7.4849,0;.8533,-2.4439,0;-3.8562,1.7502,0;4.2874,3.9085,0;

Duplicates ChEBI2964_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2964_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2964_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2964_m1_s0_p0.sdf

Formula	C₁₈H₂₉N₃O₅S
MW	399.5
InChIKey	PZLOCBSBEUDCPF-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	0.2318
PSA	147.43
MR	110.04
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.62014
PM7_Total_Energy_ev	-4813.0831
PM7_Electronic_Energy_ev	-39366.46092
PM7_Dipole_Debye	4.63916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	410.03
PM7_COSMO_Volue_cubic_ang	478.4
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	3.2431108797501302
OPENEYE_Name	(4~{R},5~{S},6~{S})-6-[(1~{S})-1-hydroxyethyl]-3-[(3~{S},5~{S})-5-[(1~{R})-1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CC(NC3)C(CCNC)O)C(=O)O
Canonical_SMILES	CNCC[C@H]([C@H]1NC[C@H](C1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@@H](O)C)O
InChI	1/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9+,10+,11+,12-,13-,14-/m1/s1
AuxInfo	1/1/N:12,13,14,15,16,5,6,7,17,10,11,18,8,9,1,2,3,4,21,19,20,25,26,22,23,24,27/E:(25,26)/F:12,13,14,15,16,5,6,7,17,10,11,18,8,9,1,2,3,4,21,19,20,25,26,22,24,23,27/rA:56cCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;s3;s7s8;s5s6;s5;s7;;;;s15;s8s13;s11s15;s6s11;s1s3s9;s14s16;d3;d4;s4;s17;s18;s2s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s24;s25;s26;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;2.1832,2.4683,0;2.6849,.9259,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.8752,1.5153,0;3.1832,2.4671,0;-1.2994,2.4079,0;-5.2892,.5002,0;1.7686,7.5966,0;2.8933,5.2018,0;2.7879,6.1962,0;-4.2892,.5002,0;2.9987,4.2074,0;3.497,1.5172,0;-1.5392,-.4999,0;2.6825,7.1907,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;-4.2892,1.5002,0;3.9931,4.3128,0;1,-.0001,0;1.6941,2.5719,0;2.2356,2.9655,0;3.0196,.5544,0;2.3503,.5544,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.4183,1.7184,0;3.6719,2.5725,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;1.9715,8.0535,0;1.5656,7.1396,0;1.3116,7.7995,0;2.3961,5.1491,0;3.3905,5.2545,0;2.2907,6.1435,0;3.2851,6.2489,0;-4.2892,.0002,0;2.5015,4.1547,0;3.973,1.3642,0;3.0867,7.4849,0;.8533,-2.4439,0;-3.8562,1.7502,0;4.2874,3.9085,0;
Duplicates	ChEBI2964_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2964_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2964_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2964_m1_s0_p0.sdf