CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00876_p0 (1009)

Formula C₂₃H₂₄N₂O₄S

MW 424.51

InChIKey OROAFUQRIXKEMV-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.7444

PSA 120.66

MR 118.163

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.46761

PM7_Total_Energy_ev -4878.85999

PM7_Electronic_Energy_ev -42133.34243

PM7_Dipole_Debye 3.65475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 420.29

PM7_COSMO_Volue_cubic_ang 512.1

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 3.2521345956683327

OPENEYE_Name 4-[[2-butyl-5-[(~{E})-2-carboxy-3-(2-thienyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid

SMILES c1cc(sc1)CC(=Cc2cnc(n2Cc3ccc(cc3)C(=O)O)CCCC)C(=O)O

Canonical_SMILES CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)/C=C(/C(=O)O)Cc1cccs1

InChI 1/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+

AuxInfo 1/1/N:18,22,23,1,6,21,4,5,2,3,8,14,20,7,19,10,9,16,11,12,13,15,17,24,25,26,28,27,29,30/E:(7,8)(9,10)(26,27)(28,29)/F:18,22,23,1,6,21,4,5,2,3,8,14,20,7,19,10,9,16,11,12,13,15,17,24,25,28,26,29,27,30/E:(7,8)(9,10)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s2d3;s4d5;d7;d6;;s11;s9;w14;s16;;s10;s12s16;s13;s18;s21s22;s7d13;s11s13s19;d15;d17;s15;s17;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s29;/rC:-1.7533,-2.9781,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-2.2531,-2.1102,0;;-.7755,-2.7686,0;.4946,5.553,0;.4976,3.5426,0;-.3065,.9519,0;-1.584,-1.365,0;1.3131,.9519,0;-1.2577,1.2606,0;.493,6.553,0;-2.0006,.5911,0;-2.9517,.8998,0;3.1878,-1.5947,0;.4992,2.5426,0;-1.7923,-.3869,0;2.2646,1.2597,0;2.8801,-.6433,0;2.5723,.3082,0;1.0014,0,0;.5007,1.5426,0;1.3583,7.0543,0;-3.6946,.2304,0;-.3737,7.0517,0;-3.16,1.8779,0;-.6665,-1.7742,0;-1.9565,-3.4349,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-2.7504,-2.0581,0;-.2944,-.4041,0;-.4044,-3.1037,0;-1.3618,1.7496,0;3.6636,-1.4409,0;2.7121,-1.7486,0;3.3417,-2.0705,0;.9992,2.5434,0;-.0008,2.5418,0;-1.3032,-.2828,0;-2.2813,-.4911,0;2.7403,1.4135,0;2.1107,1.7354,0;2.4043,-.7972,0;3.3558,-.4894,0;3.0481,.4621,0;2.0966,.1543,0;-.3745,7.5517,0;-3.6356,2.0322,0;

Duplicates DB00876_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00876_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00876_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00876_p0.sdf

Formula	C₂₃H₂₄N₂O₄S
MW	424.51
InChIKey	OROAFUQRIXKEMV-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.7444
PSA	120.66
MR	118.163
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.46761
PM7_Total_Energy_ev	-4878.85999
PM7_Electronic_Energy_ev	-42133.34243
PM7_Dipole_Debye	3.65475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	420.29
PM7_COSMO_Volue_cubic_ang	512.1
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	3.2521345956683327
OPENEYE_Name	4-[[2-butyl-5-[(~{E})-2-carboxy-3-(2-thienyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILES	c1cc(sc1)CC(=Cc2cnc(n2Cc3ccc(cc3)C(=O)O)CCCC)C(=O)O
Canonical_SMILES	CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)/C=C(/C(=O)O)Cc1cccs1
InChI	1/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
AuxInfo	1/1/N:18,22,23,1,6,21,4,5,2,3,8,14,20,7,19,10,9,16,11,12,13,15,17,24,25,26,28,27,29,30/E:(7,8)(9,10)(26,27)(28,29)/F:18,22,23,1,6,21,4,5,2,3,8,14,20,7,19,10,9,16,11,12,13,15,17,24,25,28,26,29,27,30/E:(7,8)(9,10)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s2d3;s4d5;d7;d6;;s11;s9;w14;s16;;s10;s12s16;s13;s18;s21s22;s7d13;s11s13s19;d15;d17;s15;s17;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s29;/rC:-1.7533,-2.9781,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-2.2531,-2.1102,0;;-.7755,-2.7686,0;.4946,5.553,0;.4976,3.5426,0;-.3065,.9519,0;-1.584,-1.365,0;1.3131,.9519,0;-1.2577,1.2606,0;.493,6.553,0;-2.0006,.5911,0;-2.9517,.8998,0;3.1878,-1.5947,0;.4992,2.5426,0;-1.7923,-.3869,0;2.2646,1.2597,0;2.8801,-.6433,0;2.5723,.3082,0;1.0014,0,0;.5007,1.5426,0;1.3583,7.0543,0;-3.6946,.2304,0;-.3737,7.0517,0;-3.16,1.8779,0;-.6665,-1.7742,0;-1.9565,-3.4349,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-2.7504,-2.0581,0;-.2944,-.4041,0;-.4044,-3.1037,0;-1.3618,1.7496,0;3.6636,-1.4409,0;2.7121,-1.7486,0;3.3417,-2.0705,0;.9992,2.5434,0;-.0008,2.5418,0;-1.3032,-.2828,0;-2.2813,-.4911,0;2.7403,1.4135,0;2.1107,1.7354,0;2.4043,-.7972,0;3.3558,-.4894,0;3.0481,.4621,0;2.0966,.1543,0;-.3745,7.5517,0;-3.6356,2.0322,0;
Duplicates	DB00876_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00876_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00876_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00876_p0.sdf