CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00229_p0_t0 (171)

Formula C₁₈H₂₃N₉O₄S₃

MW 525.62

InChIKey QYQDKDWGWDOFFU-HZBFIJPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.03

logP 0.2568

PSA 251.3

MR 130.617

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.2317

PM7_Total_Energy_ev -5905.37477

PM7_Electronic_Energy_ev -52525.14355

PM7_Dipole_Debye 8.62876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 479.02

PM7_COSMO_Volue_cubic_ang 577.63

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 3.2716034385569337

OPENEYE_Name (6~{R},7~{R})-7-[[2-(2-aminothiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1c(nc(s1)N)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nnnn4CCN(C)C

Canonical_SMILES CN(CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1csc(n1)N)C

InChI 1/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/f/h21,30H,19H2

InChI_3D 1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1

AuxInfo 1/1/N:13,14,18,17,15,10,16,1,6,2,9,11,5,7,12,8,4,3,25,19,26,20,21,22,27,23,24,30,28,29,31,33,32,34/E:(1,2)(30,31)/F:13,14,18,17,15,10,16,1,6,2,9,11,5,7,12,8,4,3,25,19,26,20,21,22,27,23,24,30,28,31,29,33,32,34/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;s5;;s6;s7;s11;;;s2s9;s6;;s17;s2d4;d3;s20;d21;s3s17s22;s5s7s12;s4;s9s11;s13s14s18;d7;d8;d9;s8;s1s4;s10s12;s3s16;s1;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;s25;s26;s31;/rC:-6.8318,2.6801,0;-6.2429,1.8718,0;1.729,-2.0026,0;-7.7855,1.3711,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;5.6012,-.6855,0;6.1357,-2.333,0;-5.2429,1.8718,0;.8653,-.5013,0;3.4905,-2.2808,0;4.4417,-1.9722,0;-6.8326,1.0625,0;.9173,-2.5867,0;1.2249,-3.5398,0;2.2265,-3.5441,0;2.5393,-2.5894,0;-1.7375,.0003,0;-8.5945,.7833,0;-3.7429,1.0058,0;5.3929,-1.6636,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-1.7399,-1.9985,0;-7.7845,2.3755,0;-.8713,1.5112,0;1.7305,-1.0026,0;-6.6765,3.1553,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;5.1122,-.5814,0;6.0902,-.7897,0;5.7054,-.1965,0;6.4705,-1.9616,0;5.801,-2.7045,0;6.5072,-2.6678,0;-5.2429,1.3718,0;-5.2429,2.3718,0;1.1159,-.0687,0;.6146,-.9339,0;3.6448,-2.7564,0;3.3362,-1.8052,0;4.2874,-1.4966,0;4.596,-2.4478,0;-8.5422,.286,0;-9.0513,.9866,0;-3.9929,.5728,0;-1.7407,-2.4985,0;

Duplicates DB00229_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00229_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00229_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00229_p0_t0.sdf

Formula	C₁₈H₂₃N₉O₄S₃
MW	525.62
InChIKey	QYQDKDWGWDOFFU-HZBFIJPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.03
logP	0.2568
PSA	251.3
MR	130.617
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.2317
PM7_Total_Energy_ev	-5905.37477
PM7_Electronic_Energy_ev	-52525.14355
PM7_Dipole_Debye	8.62876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	479.02
PM7_COSMO_Volue_cubic_ang	577.63
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	3.2716034385569337
OPENEYE_Name	(6~{R},7~{R})-7-[[2-(2-aminothiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1c(nc(s1)N)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nnnn4CCN(C)C
Canonical_SMILES	CN(CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1csc(n1)N)C
InChI	1/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/f/h21,30H,19H2
InChI_3D	1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1
AuxInfo	1/1/N:13,14,18,17,15,10,16,1,6,2,9,11,5,7,12,8,4,3,25,19,26,20,21,22,27,23,24,30,28,29,31,33,32,34/E:(1,2)(30,31)/F:13,14,18,17,15,10,16,1,6,2,9,11,5,7,12,8,4,3,25,19,26,20,21,22,27,23,24,30,28,31,29,33,32,34/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;s5;;s6;s7;s11;;;s2s9;s6;;s17;s2d4;d3;s20;d21;s3s17s22;s5s7s12;s4;s9s11;s13s14s18;d7;d8;d9;s8;s1s4;s10s12;s3s16;s1;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;s25;s26;s31;/rC:-6.8318,2.6801,0;-6.2429,1.8718,0;1.729,-2.0026,0;-7.7855,1.3711,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;5.6012,-.6855,0;6.1357,-2.333,0;-5.2429,1.8718,0;.8653,-.5013,0;3.4905,-2.2808,0;4.4417,-1.9722,0;-6.8326,1.0625,0;.9173,-2.5867,0;1.2249,-3.5398,0;2.2265,-3.5441,0;2.5393,-2.5894,0;-1.7375,.0003,0;-8.5945,.7833,0;-3.7429,1.0058,0;5.3929,-1.6636,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-1.7399,-1.9985,0;-7.7845,2.3755,0;-.8713,1.5112,0;1.7305,-1.0026,0;-6.6765,3.1553,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;5.1122,-.5814,0;6.0902,-.7897,0;5.7054,-.1965,0;6.4705,-1.9616,0;5.801,-2.7045,0;6.5072,-2.6678,0;-5.2429,1.3718,0;-5.2429,2.3718,0;1.1159,-.0687,0;.6146,-.9339,0;3.6448,-2.7564,0;3.3362,-1.8052,0;4.2874,-1.4966,0;4.596,-2.4478,0;-8.5422,.286,0;-9.0513,.9866,0;-3.9929,.5728,0;-1.7407,-2.4985,0;
Duplicates	DB00229_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00229_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00229_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00229_p0_t0.sdf