CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00760_p0 (856)

Formula C₁₇H₂₅N₃O₅S

MW 383.46

InChIKey DMJNNHOOLUXYBV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP -0.0413

PSA 135.48

MR 104.365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.5737

PM7_Total_Energy_ev -4636.41832

PM7_Electronic_Energy_ev -37255.33435

PM7_Dipole_Debye 5.14743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 379.2

PM7_COSMO_Volue_cubic_ang 448.46

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 3.0324775780323985

OPENEYE_Name (4~{R},5~{S},6~{S})-3-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-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(=O)N(C)C)C(=O)O

Canonical_SMILES C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)C(=O)N(C)C)O

InChI 1/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

AuxInfo 1/1/N:13,14,15,16,6,7,8,17,12,10,9,11,1,2,5,3,4,18,20,19,25,23,21,22,24,26/E:(3,4)(24,25)/F:13,14,15,16,6,7,8,17,12,10,9,11,1,2,5,3,4,18,20,19,25,23,21,24,22,26/E:(3,4)/rA:51cCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s5s6;s8s9;s6s7;s8;;;;s9s14;s7s10;s1s3s11;s5s15s16;d3;d4;d5;s4;s17;s2s12;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s24;s25;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;2.7027,2.8121,0;1.8082,1.8188,0;2.3098,.2764,0;-.5878,.8091,0;-2.5392,.5002,0;2.8081,1.8176,0;-1.5391,.5002,0;1.5001,.8658,0;-1.2994,2.4079,0;-4.5392,.5002,0;4.4251,2.9947,0;3.4058,4.395,0;-3.5392,.5002,0;3.1219,.8678,0;-1.5392,-.4999,0;3.5112,3.4006,0;-3.2463,-1.207,0;-.9485,-2.5032,0;1.7888,3.218,0;.6989,-1.9683,0;-3.5392,-.4998,0;1,-.0001,0;1.319,1.9224,0;1.8606,2.316,0;2.6446,-.095,0;1.9752,-.0951,0;-.1548,1.0591,0;-2.5392,1.0002,0;3.2969,1.923,0;-1.1346,.2062,0;1.0432,1.0689,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;4.2221,2.5377,0;4.6281,3.4516,0;4.882,2.7917,0;3.903,4.4477,0;2.9086,4.3423,0;3.3531,4.8922,0;-3.5392,1.0002,0;3.5979,.7147,0;.8533,-2.4439,0;-3.9722,-.7498,0;

Duplicates DB00760_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00760_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00760_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00760_p0.sdf

Formula	C₁₇H₂₅N₃O₅S
MW	383.46
InChIKey	DMJNNHOOLUXYBV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	-0.0413
PSA	135.48
MR	104.365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.5737
PM7_Total_Energy_ev	-4636.41832
PM7_Electronic_Energy_ev	-37255.33435
PM7_Dipole_Debye	5.14743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	379.2
PM7_COSMO_Volue_cubic_ang	448.46
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	3.0324775780323985
OPENEYE_Name	(4~{R},5~{S},6~{S})-3-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-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(=O)N(C)C)C(=O)O
Canonical_SMILES	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)C(=O)N(C)C)O
InChI	1/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1
AuxInfo	1/1/N:13,14,15,16,6,7,8,17,12,10,9,11,1,2,5,3,4,18,20,19,25,23,21,22,24,26/E:(3,4)(24,25)/F:13,14,15,16,6,7,8,17,12,10,9,11,1,2,5,3,4,18,20,19,25,23,21,24,22,26/E:(3,4)/rA:51cCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s5s6;s8s9;s6s7;s8;;;;s9s14;s7s10;s1s3s11;s5s15s16;d3;d4;d5;s4;s17;s2s12;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s24;s25;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;2.7027,2.8121,0;1.8082,1.8188,0;2.3098,.2764,0;-.5878,.8091,0;-2.5392,.5002,0;2.8081,1.8176,0;-1.5391,.5002,0;1.5001,.8658,0;-1.2994,2.4079,0;-4.5392,.5002,0;4.4251,2.9947,0;3.4058,4.395,0;-3.5392,.5002,0;3.1219,.8678,0;-1.5392,-.4999,0;3.5112,3.4006,0;-3.2463,-1.207,0;-.9485,-2.5032,0;1.7888,3.218,0;.6989,-1.9683,0;-3.5392,-.4998,0;1,-.0001,0;1.319,1.9224,0;1.8606,2.316,0;2.6446,-.095,0;1.9752,-.0951,0;-.1548,1.0591,0;-2.5392,1.0002,0;3.2969,1.923,0;-1.1346,.2062,0;1.0432,1.0689,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;4.2221,2.5377,0;4.6281,3.4516,0;4.882,2.7917,0;3.903,4.4477,0;2.9086,4.3423,0;3.3531,4.8922,0;-3.5392,1.0002,0;3.5979,.7147,0;.8533,-2.4439,0;-3.9722,-.7498,0;
Duplicates	DB00760_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00760_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00760_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00760_p0.sdf