CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00876_p7 (1010)

Formula C₂₃H₂₃N₂O₄S

MW 423.51

InChIKey OROAFUQRIXKEMV-LYDRFFLNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 4.9586

PSA 123.56

MR 119.126

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.17888

PM7_Total_Energy_ev -4865.75297

PM7_Electronic_Energy_ev -41059.17799

PM7_Dipole_Debye 22.22307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.779

PM7_LUMO_Energy_ev 0.643

PM7_COSMO_Area_square_ang 415.99

PM7_COSMO_Volue_cubic_ang 516.89

PM7_Electron_Affinity_ev -0.643

PM7_Ionization_Energy_ev 5.779

PM7_Energy_Gap_ev 6.422

PM7_Global_Hardness_ev 3.211

PM7_Global_Softness_ev 0.3114294612270321

PM7_Chemical_Potential_ev -2.568

PM7_Electronigativity_ev 2.568

PM7_Back_Donation_Energy_ev -0.80275

PM7_Electrophilicity_ev 1.0268800996574277

OPENEYE_Name 4-[[2-butyl-5-[(~{E})-2-carboxylato-3-(2-thienyl)prop-1-enyl]imidazol-3-ium-1-yl]methyl]benzoate

SMILES c1cc(sc1)CC(=Cc2c[nH+]c(n2Cc3ccc(cc3)C(=O)[O-])CCCC)C(=O)[O-]

Canonical_SMILES CCCCc1[nH]cc(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)/p-1/fC23H23N2O4S/h24H/q-1

InChI_3D 1S/C23H25N2O4S/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/h4-5,7-12,14,24H,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:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-O-SHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;1.2948,-.4048,0;

Duplicates DB00876_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00876_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00876_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00876_p7.sdf

Formula	C₂₃H₂₃N₂O₄S
MW	423.51
InChIKey	OROAFUQRIXKEMV-LYDRFFLNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	4.9586
PSA	123.56
MR	119.126
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.17888
PM7_Total_Energy_ev	-4865.75297
PM7_Electronic_Energy_ev	-41059.17799
PM7_Dipole_Debye	22.22307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.779
PM7_LUMO_Energy_ev	0.643
PM7_COSMO_Area_square_ang	415.99
PM7_COSMO_Volue_cubic_ang	516.89
PM7_Electron_Affinity_ev	-0.643
PM7_Ionization_Energy_ev	5.779
PM7_Energy_Gap_ev	6.422
PM7_Global_Hardness_ev	3.211
PM7_Global_Softness_ev	0.3114294612270321
PM7_Chemical_Potential_ev	-2.568
PM7_Electronigativity_ev	2.568
PM7_Back_Donation_Energy_ev	-0.80275
PM7_Electrophilicity_ev	1.0268800996574277
OPENEYE_Name	4-[[2-butyl-5-[(~{E})-2-carboxylato-3-(2-thienyl)prop-1-enyl]imidazol-3-ium-1-yl]methyl]benzoate
SMILES	c1cc(sc1)CC(=Cc2c[nH+]c(n2Cc3ccc(cc3)C(=O)[O-])CCCC)C(=O)[O-]
Canonical_SMILES	CCCCc1[nH]cc(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)/p-1/fC23H23N2O4S/h24H/q-1
InChI_3D	1S/C23H25N2O4S/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/h4-5,7-12,14,24H,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:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-O-SHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;1.2948,-.4048,0;
Duplicates	DB00876_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00876_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00876_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00876_p7.sdf