CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03313_p0_t0 (3594)

Formula C₁₆H₂₁N₃O₈S

MW 415.42

InChIKey HOKIDJSKDBPKTQ-RCLWVGSXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -5.08

logP -0.1006

PSA 201.63

MR 99.4637

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.1269

PM7_Total_Energy_ev -5346.51082

PM7_Electronic_Energy_ev -39667.38101

PM7_Dipole_Debye 5.10128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 412.9

PM7_COSMO_Volue_cubic_ang 459.76

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -5.3175

PM7_Electronigativity_ev 5.3175

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 3.394862078280706

OPENEYE_Name (6~{R},7~{R})-3-(acetoxymethyl)-7-[[(5~{R})-5-amino-5-carboxy-pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(C(=O)O)N)COC(=O)C)C(=O)O

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CCC[C@H](C(=O)O)N

InChI 1/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/f/h18,23,25H

InChI_3D 1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1

AuxInfo 1/1/N:11,14,15,13,12,8,6,2,16,5,9,1,3,10,7,4,18,19,17,23,22,20,24,26,21,25,27,28/E:(23,24)(25,26)/F:11,14,15,13,12,8,6,2,16,5,9,1,3,10,7,4,18,19,17,23,22,20,26,24,25,21,27,28/rA:49cCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s9;s6;s2;s5;s13;s14;s7s15;s1s3s10;s16;s5s9;d3;d4;d5;d6;d7;s4;s7;s6s12;s8s10;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s25;s26;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;1.729,-2.0026,0;-8.2429,2.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;.8653,-.5013,0;-5.2429,1.8718,0;-6.2429,1.8718,0;-7.2429,1.8718,0;-8.2429,1.8718,0;-1.7375,.0003,0;-9.2429,1.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;.8622,-2.5013,0;-9.1089,3.3718,0;-1.7399,-1.9985,0;-7.3769,3.3718,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-6.2429,2.3718,0;-6.2429,1.3718,0;-7.2429,2.3718,0;-7.2429,1.3718,0;-8.2429,1.3718,0;-9.4929,2.3048,0;-9.4929,1.4388,0;-3.9929,.5728,0;-1.7407,-2.4985,0;-7.3769,3.8718,0;

Duplicates DB03313_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03313_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03313_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03313_p0_t0.sdf

Formula	C₁₆H₂₁N₃O₈S
MW	415.42
InChIKey	HOKIDJSKDBPKTQ-RCLWVGSXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-5.08
logP	-0.1006
PSA	201.63
MR	99.4637
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.1269
PM7_Total_Energy_ev	-5346.51082
PM7_Electronic_Energy_ev	-39667.38101
PM7_Dipole_Debye	5.10128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	412.9
PM7_COSMO_Volue_cubic_ang	459.76
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-5.3175
PM7_Electronigativity_ev	5.3175
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	3.394862078280706
OPENEYE_Name	(6~{R},7~{R})-3-(acetoxymethyl)-7-[[(5~{R})-5-amino-5-carboxy-pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(C(=O)O)N)COC(=O)C)C(=O)O
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CCC[C@H](C(=O)O)N
InChI	1/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/f/h18,23,25H
InChI_3D	1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1
AuxInfo	1/1/N:11,14,15,13,12,8,6,2,16,5,9,1,3,10,7,4,18,19,17,23,22,20,24,26,21,25,27,28/E:(23,24)(25,26)/F:11,14,15,13,12,8,6,2,16,5,9,1,3,10,7,4,18,19,17,23,22,20,26,24,25,21,27,28/rA:49cCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s9;s6;s2;s5;s13;s14;s7s15;s1s3s10;s16;s5s9;d3;d4;d5;d6;d7;s4;s7;s6s12;s8s10;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s25;s26;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;1.729,-2.0026,0;-8.2429,2.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;.8653,-.5013,0;-5.2429,1.8718,0;-6.2429,1.8718,0;-7.2429,1.8718,0;-8.2429,1.8718,0;-1.7375,.0003,0;-9.2429,1.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;.8622,-2.5013,0;-9.1089,3.3718,0;-1.7399,-1.9985,0;-7.3769,3.3718,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-6.2429,2.3718,0;-6.2429,1.3718,0;-7.2429,2.3718,0;-7.2429,1.3718,0;-8.2429,1.3718,0;-9.4929,2.3048,0;-9.4929,1.4388,0;-3.9929,.5728,0;-1.7407,-2.4985,0;-7.3769,3.8718,0;
Duplicates	DB03313_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03313_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03313_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03313_p0_t0.sdf