CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00430_t0 (434)

Formula C₂₅H₂₄N₈O₇S₂

MW 612.63

InChIKey PWAUCHMQEXVFJR-BZZMFGFXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 15

HB_Donor 5

HB_Acceptor 11

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.93

logP 1.0464

PSA 263.36

MR 152.548

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.22326

PM7_Total_Energy_ev -7302.33036

PM7_Electronic_Energy_ev -68072.59794

PM7_Dipole_Debye 4.21739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 555.03

PM7_COSMO_Volue_cubic_ang 661.88

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -5.2455

PM7_Electronigativity_ev 5.2455

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 3.41084297136482

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{R})-2-[(4-hydroxy-6-methyl-pyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1cc(ccc1C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nnnn4C)NC(=O)c5cnc(cc5O)C)O

Canonical_SMILES Oc1ccc(cc1)[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)NC(=O)c1cnc(cc1O)C

InChI 1/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/f/h27-28,35,39H

InChI_3D 1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,19,24,11,8,14,9,7,10,25,20,13,16,18,15,21,17,12,26,32,33,27,28,29,30,31,38,39,35,37,34,36,40,41,42/E:(3,4)(5,6)(39,40)/F:22,23,1,2,3,4,5,6,19,24,11,8,14,9,7,10,25,20,13,16,18,15,21,17,12,26,32,33,27,28,29,30,31,38,39,35,37,34,40,36,41,42/E:(3,4)(5,6)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d6;s1d2;s3d4;d5s7;s5;;;d13;;s7;s13;;s14;s15;s20;s11;;s14;s8s18;s6d11;d12;s27;d28;s12s23s29;s13s15s21;s16s25;s18s20;d15;d16;d17;d18;s9;s10;s17;s19s21;s12s24;s1;s2;s3;s4;s5;s6;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s32;s33;s38;s39;s40;/rC:-7.4904,1.0043,0;-7.4904,2.7393,0;-8.4956,1.0043,0;-8.4956,2.7393,0;-3.5072,5.8731,0;-5.2467,4.8757,0;-4.3769,4.3718,0;-6.9929,1.8718,0;-9.0033,1.8718,0;-3.5115,4.8731,0;-4.377,6.377,0;2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-4.3769,3.3718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-4.3726,7.377,0;3.7147,-1.8938,0;.8653,-.5013,0;-5.2429,1.8718,0;-5.2511,5.8808,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-3.5108,2.8718,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-10.0033,1.8718,0;-2.6462,4.3718,0;-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;-3.0735,6.1219,0;-5.6793,4.625,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-3.8726,7.3748,0;-4.8726,7.3792,0;-4.3704,7.877,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,1.3718,0;-5.6759,3.1218,0;-3.9929,.5728,0;-10.2533,1.4388,0;-2.2129,4.6212,0;-1.7407,-2.4985,0;

Duplicates DB00430_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00430_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00430_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00430_t0.sdf

Formula	C₂₅H₂₄N₈O₇S₂
MW	612.63
InChIKey	PWAUCHMQEXVFJR-BZZMFGFXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	15
HB_Donor	5
HB_Acceptor	11
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.93
logP	1.0464
PSA	263.36
MR	152.548
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.22326
PM7_Total_Energy_ev	-7302.33036
PM7_Electronic_Energy_ev	-68072.59794
PM7_Dipole_Debye	4.21739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	555.03
PM7_COSMO_Volue_cubic_ang	661.88
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-5.2455
PM7_Electronigativity_ev	5.2455
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	3.41084297136482
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{R})-2-[(4-hydroxy-6-methyl-pyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1cc(ccc1C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nnnn4C)NC(=O)c5cnc(cc5O)C)O
Canonical_SMILES	Oc1ccc(cc1)[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)NC(=O)c1cnc(cc1O)C
InChI	1/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/f/h27-28,35,39H
InChI_3D	1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,19,24,11,8,14,9,7,10,25,20,13,16,18,15,21,17,12,26,32,33,27,28,29,30,31,38,39,35,37,34,36,40,41,42/E:(3,4)(5,6)(39,40)/F:22,23,1,2,3,4,5,6,19,24,11,8,14,9,7,10,25,20,13,16,18,15,21,17,12,26,32,33,27,28,29,30,31,38,39,35,37,34,40,36,41,42/E:(3,4)(5,6)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d6;s1d2;s3d4;d5s7;s5;;;d13;;s7;s13;;s14;s15;s20;s11;;s14;s8s18;s6d11;d12;s27;d28;s12s23s29;s13s15s21;s16s25;s18s20;d15;d16;d17;d18;s9;s10;s17;s19s21;s12s24;s1;s2;s3;s4;s5;s6;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s32;s33;s38;s39;s40;/rC:-7.4904,1.0043,0;-7.4904,2.7393,0;-8.4956,1.0043,0;-8.4956,2.7393,0;-3.5072,5.8731,0;-5.2467,4.8757,0;-4.3769,4.3718,0;-6.9929,1.8718,0;-9.0033,1.8718,0;-3.5115,4.8731,0;-4.377,6.377,0;2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-4.3769,3.3718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-4.3726,7.377,0;3.7147,-1.8938,0;.8653,-.5013,0;-5.2429,1.8718,0;-5.2511,5.8808,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-3.5108,2.8718,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-10.0033,1.8718,0;-2.6462,4.3718,0;-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;-3.0735,6.1219,0;-5.6793,4.625,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-3.8726,7.3748,0;-4.8726,7.3792,0;-4.3704,7.877,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,1.3718,0;-5.6759,3.1218,0;-3.9929,.5728,0;-10.2533,1.4388,0;-2.2129,4.6212,0;-1.7407,-2.4985,0;
Duplicates	DB00430_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00430_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00430_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00430_t0.sdf