CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00671_t0 (734)

Formula C₁₆H₁₅N₅O₇S₂

MW 453.44

InChIKey OKBVVJOGVLARMR-BTEWILMDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.23

logP 0.3652

PSA 238.05

MR 109.91

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.01728

PM7_Total_Energy_ev -5515.60151

PM7_Electronic_Energy_ev -45781.36779

PM7_Dipole_Debye 5.54809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 382.09

PM7_COSMO_Volue_cubic_ang 470.96

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 3.0617205468949655

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

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

Canonical_SMILES Nc1nc(cs1)/C(=N/OCC(=O)O)/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C=C

InChI 1/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/f/h19,22,26H,17H2

InChI_3D 1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1

AuxInfo 1/1/N:7,8,16,13,1,4,2,12,9,14,5,11,6,15,10,3,20,17,21,18,19,25,27,24,22,23,26,28,30,29/E:(22,23)(26,27)/F:7,8,16,13,1,4,2,12,9,14,5,11,6,15,10,3,20,17,21,18,19,27,25,24,22,26,23,28,30,29/rA:45cCCCCCCCCCCCCCCCCNNNNNOOOOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;d4;;;s4d7;s2;s5;s9;;s4;s6;s14;s12;s2d3;w9;s5s6s15;s3;s11s14;d6;d10;d11;d12;s10;s12;s16s18;s1s3;s13s15;s1;s7;s7;s8;s13;s13;s14;s15;s16;s16;s20;s20;s21;s26;s27;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.732,-.0026,0;.8653,-.5013,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-6.2429,-1.5923,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.7429,-.7263,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.2429,-1.5923,0;-.0079,-2.0011,0;-5.7429,-2.4583,0;-5.2429,.1398,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;1.7328,.4974,0;2.1647,-.2533,0;.8645,-1.0013,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-6.1759,-.4763,0;-5.3099,-.9763,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-.0087,-2.5011,0;-5.9929,-2.8913,0;

Duplicates DB00671_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00671_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00671_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00671_t0.sdf

Formula	C₁₆H₁₅N₅O₇S₂
MW	453.44
InChIKey	OKBVVJOGVLARMR-BTEWILMDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.23
logP	0.3652
PSA	238.05
MR	109.91
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.01728
PM7_Total_Energy_ev	-5515.60151
PM7_Electronic_Energy_ev	-45781.36779
PM7_Dipole_Debye	5.54809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	382.09
PM7_COSMO_Volue_cubic_ang	470.96
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	3.0617205468949655
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NOCC(=O)O)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C=C
Canonical_SMILES	Nc1nc(cs1)/C(=N/OCC(=O)O)/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C=C
InChI	1/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/f/h19,22,26H,17H2
InChI_3D	1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1
AuxInfo	1/1/N:7,8,16,13,1,4,2,12,9,14,5,11,6,15,10,3,20,17,21,18,19,25,27,24,22,23,26,28,30,29/E:(22,23)(26,27)/F:7,8,16,13,1,4,2,12,9,14,5,11,6,15,10,3,20,17,21,18,19,27,25,24,22,26,23,28,30,29/rA:45cCCCCCCCCCCCCCCCCNNNNNOOOOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;d4;;;s4d7;s2;s5;s9;;s4;s6;s14;s12;s2d3;w9;s5s6s15;s3;s11s14;d6;d10;d11;d12;s10;s12;s16s18;s1s3;s13s15;s1;s7;s7;s8;s13;s13;s14;s15;s16;s16;s20;s20;s21;s26;s27;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.732,-.0026,0;.8653,-.5013,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-6.2429,-1.5923,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.7429,-.7263,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.2429,-1.5923,0;-.0079,-2.0011,0;-5.7429,-2.4583,0;-5.2429,.1398,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;1.7328,.4974,0;2.1647,-.2533,0;.8645,-1.0013,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-6.1759,-.4763,0;-5.3099,-.9763,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-.0087,-2.5011,0;-5.9929,-2.8913,0;
Duplicates	DB00671_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00671_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00671_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00671_t0.sdf