CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13266_p0_t0 (10996)

Formula C₁₈H₁₈N₆O₅S₂

MW 462.5

InChIKey UOCJDOLVGGIYIQ-CCIWSZMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.79

logP 1.0701

PSA 225.13

MR 115.258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.94775

PM7_Total_Energy_ev -5398.55681

PM7_Electronic_Energy_ev -43899.7048

PM7_Dipole_Debye 5.83099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 419.57

PM7_COSMO_Volue_cubic_ang 501.02

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.8879840206185565

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{R})-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1~{H}-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1cc(ccc1C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4c[nH]nn4)N)O

Canonical_SMILES O=C([C@@H](c1ccc(cc1)O)N)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1c[nH]nn1

InChI 1/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/f/h20-21,28H

InChI_3D 1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,17,14,6,10,7,8,18,15,9,13,11,16,12,23,21,24,19,20,22,28,27,25,26,29,31,30/E:(1,2)(3,4)(28,29)/F:1,2,3,4,5,17,14,6,10,7,8,18,15,9,13,11,16,12,23,21,24,19,20,22,28,27,25,29,26,31,30/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;d9;;s9;;s10;s11;s15;s10;s6s13;s8;d19;s5s20;s9s11s16;s18;s13s15;d11;d12;d13;s7;s12;s14s16;s8s17;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s18;s21;s23;s23;s24;s28;s29;/rC:-7.4904,1.0043,0;-7.4904,2.7393,0;-8.4956,1.0043,0;-8.4956,2.7393,0;2.5363,-2.5927,0;-6.9929,1.8718,0;-9.0033,1.8718,0;1.729,-2.0026,0;-.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;.8653,-.5013,0;-5.2429,1.8718,0;.9186,-2.5911,0;1.2257,-3.5445,0;2.2302,-3.5451,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-10.0033,1.8718,0;-1.7399,-1.9985,0;-.8713,1.5112,0;1.7305,-1.0026,0;-7.2398,.5717,0;-7.2398,3.172,0;-8.7443,.5706,0;-8.7443,3.1731,0;3.0118,-2.4381,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,1.3718,0;2.5247,-3.9492,0;-5.6759,3.1218,0;-4.8099,3.1218,0;-3.9929,.5728,0;-10.2533,1.4388,0;-1.7407,-2.4985,0;

Duplicates DB13266_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13266_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13266_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13266_p0_t0.sdf

Formula	C₁₈H₁₈N₆O₅S₂
MW	462.5
InChIKey	UOCJDOLVGGIYIQ-CCIWSZMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.79
logP	1.0701
PSA	225.13
MR	115.258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.94775
PM7_Total_Energy_ev	-5398.55681
PM7_Electronic_Energy_ev	-43899.7048
PM7_Dipole_Debye	5.83099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	419.57
PM7_COSMO_Volue_cubic_ang	501.02
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.8879840206185565
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{R})-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1~{H}-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1cc(ccc1C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4c[nH]nn4)N)O
Canonical_SMILES	O=C([C@@H](c1ccc(cc1)O)N)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1c[nH]nn1
InChI	1/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/f/h20-21,28H
InChI_3D	1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,17,14,6,10,7,8,18,15,9,13,11,16,12,23,21,24,19,20,22,28,27,25,26,29,31,30/E:(1,2)(3,4)(28,29)/F:1,2,3,4,5,17,14,6,10,7,8,18,15,9,13,11,16,12,23,21,24,19,20,22,28,27,25,29,26,31,30/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;d9;;s9;;s10;s11;s15;s10;s6s13;s8;d19;s5s20;s9s11s16;s18;s13s15;d11;d12;d13;s7;s12;s14s16;s8s17;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s18;s21;s23;s23;s24;s28;s29;/rC:-7.4904,1.0043,0;-7.4904,2.7393,0;-8.4956,1.0043,0;-8.4956,2.7393,0;2.5363,-2.5927,0;-6.9929,1.8718,0;-9.0033,1.8718,0;1.729,-2.0026,0;-.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;.8653,-.5013,0;-5.2429,1.8718,0;.9186,-2.5911,0;1.2257,-3.5445,0;2.2302,-3.5451,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-10.0033,1.8718,0;-1.7399,-1.9985,0;-.8713,1.5112,0;1.7305,-1.0026,0;-7.2398,.5717,0;-7.2398,3.172,0;-8.7443,.5706,0;-8.7443,3.1731,0;3.0118,-2.4381,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,1.3718,0;2.5247,-3.9492,0;-5.6759,3.1218,0;-4.8099,3.1218,0;-3.9929,.5728,0;-10.2533,1.4388,0;-1.7407,-2.4985,0;
Duplicates	DB13266_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13266_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13266_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13266_p0_t0.sdf