CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199539_p7 (2542518)

Formula C₂₅H₂₈ClN₄O₂S

MW 484.03

InChIKey JPAWFCZBTMSZFU-AOXHIMRVNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 6.2051

PSA 92.74

MR 138.376

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.62562

PM7_Total_Energy_ev -5219.21519

PM7_Electronic_Energy_ev -46217.61978

PM7_Dipole_Debye 25.96087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev -3.549

PM7_COSMO_Area_square_ang 492.28

PM7_COSMO_Volue_cubic_ang 567.4

PM7_Electron_Affinity_ev 3.549

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 6.971

PM7_Global_Hardness_ev 3.4855

PM7_Global_Softness_ev 0.2869028833739779

PM7_Chemical_Potential_ev -7.0345

PM7_Electronigativity_ev 7.0345

PM7_Back_Donation_Energy_ev -0.871375

PM7_Electrophilicity_ev 7.098578432075742

OPENEYE_Name 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)indole-3-carboxamide

SMILES c1ccc2c(c1)c(cn2Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CC[NH+](CC5)C(C)C

Canonical_SMILES Clc1ccc(s1)c1onc(c1)Cn1cc(c2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C

InChI 1/C25H27ClN4O2S/c1-16(2)29-11-9-17(10-12-29)27-25(31)20-15-30(21-6-4-3-5-19(20)21)14-18-13-22(32-28-18)23-7-8-24(26)33-23/h3-8,13,15-17H,9-12,14H2,1-2H3,(H,27,31)/p+1/fC25H28ClN4O2S/h27,29H/q+1

InChI_3D 1S/C25H27ClN4O2S/c1-16(2)29-11-9-17(10-12-29)27-25(31)20-15-30(21-6-4-3-5-19(20)21)14-18-13-22(32-28-18)23-7-8-24(26)33-23/h3-8,13,15-17H,9-12,14H2,1-2H3,(H,27,31)/p+1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,17,18,19,20,7,24,8,25,21,14,9,10,11,12,13,15,16,33,29,26,28,27,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3;d8s9;d4s9;d7;d5s12;s7;d6;s10;;;s17;s18;s17s18;;;s14;s22s23;d14;s8s11s24;s19s20s25;s16s21;d16;s12s26;s13s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.5894,6.5954,0;2.9997,7.4049,0;2.7222,4.0285,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.311,4.8367,0;3.0005,5.7872,0;3.3118,3.219,0;2.0468,7.0965,0;3.0028,-1.2636,0;4.9086,-3.2083,0;3.2993,-2.5598,0;4.5329,-4.1406,0;2.9236,-3.4922,0;4.2899,-2.4226,0;4.3958,-6.9002,0;3.1339,-6.2618,0;3.0028,2.268,0;4.0841,-5.9501,0;4.2647,3.5274,0;2.6938,1.3169,0;3.5385,-4.2873,0;3.9809,-1.4715,0;2.3336,-2.0067,0;4.2639,4.532,0;2.0476,6.0919,0;1.2379,7.6844,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.0894,6.5953,0;3.1542,7.8804,0;2.2222,4.0286,0;3.7858,.5023,0;5.2421,-2.8358,0;5.3331,-3.4724,0;2.8102,-2.4558,0;3.3173,-2.0601,0;5.0222,-4.2432,0;4.5178,-4.6404,0;2.5879,-3.8627,0;2.4999,-3.2268,0;4.7309,-2.187,0;4.8709,-6.7444,0;3.9207,-7.0561,0;4.5517,-7.3753,0;3.2898,-6.7369,0;2.978,-5.7868,0;2.6588,-6.4177,0;3.4783,2.1135,0;2.5273,2.4225,0;4.5591,-5.7942,0;4.3155,-1.1,0;3.0968,-4.5216,0;

Duplicates CHEMBL5199539_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199539_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199539_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199539_p7.sdf

Formula	C₂₅H₂₈ClN₄O₂S
MW	484.03
InChIKey	JPAWFCZBTMSZFU-AOXHIMRVNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	6.2051
PSA	92.74
MR	138.376
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.62562
PM7_Total_Energy_ev	-5219.21519
PM7_Electronic_Energy_ev	-46217.61978
PM7_Dipole_Debye	25.96087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	-3.549
PM7_COSMO_Area_square_ang	492.28
PM7_COSMO_Volue_cubic_ang	567.4
PM7_Electron_Affinity_ev	3.549
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	6.971
PM7_Global_Hardness_ev	3.4855
PM7_Global_Softness_ev	0.2869028833739779
PM7_Chemical_Potential_ev	-7.0345
PM7_Electronigativity_ev	7.0345
PM7_Back_Donation_Energy_ev	-0.871375
PM7_Electrophilicity_ev	7.098578432075742
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)indole-3-carboxamide
SMILES	c1ccc2c(c1)c(cn2Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CC[NH+](CC5)C(C)C
Canonical_SMILES	Clc1ccc(s1)c1onc(c1)Cn1cc(c2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C
InChI	1/C25H27ClN4O2S/c1-16(2)29-11-9-17(10-12-29)27-25(31)20-15-30(21-6-4-3-5-19(20)21)14-18-13-22(32-28-18)23-7-8-24(26)33-23/h3-8,13,15-17H,9-12,14H2,1-2H3,(H,27,31)/p+1/fC25H28ClN4O2S/h27,29H/q+1
InChI_3D	1S/C25H27ClN4O2S/c1-16(2)29-11-9-17(10-12-29)27-25(31)20-15-30(21-6-4-3-5-19(20)21)14-18-13-22(32-28-18)23-7-8-24(26)33-23/h3-8,13,15-17H,9-12,14H2,1-2H3,(H,27,31)/p+1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,17,18,19,20,7,24,8,25,21,14,9,10,11,12,13,15,16,33,29,26,28,27,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3;d8s9;d4s9;d7;d5s12;s7;d6;s10;;;s17;s18;s17s18;;;s14;s22s23;d14;s8s11s24;s19s20s25;s16s21;d16;s12s26;s13s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.5894,6.5954,0;2.9997,7.4049,0;2.7222,4.0285,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.311,4.8367,0;3.0005,5.7872,0;3.3118,3.219,0;2.0468,7.0965,0;3.0028,-1.2636,0;4.9086,-3.2083,0;3.2993,-2.5598,0;4.5329,-4.1406,0;2.9236,-3.4922,0;4.2899,-2.4226,0;4.3958,-6.9002,0;3.1339,-6.2618,0;3.0028,2.268,0;4.0841,-5.9501,0;4.2647,3.5274,0;2.6938,1.3169,0;3.5385,-4.2873,0;3.9809,-1.4715,0;2.3336,-2.0067,0;4.2639,4.532,0;2.0476,6.0919,0;1.2379,7.6844,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.0894,6.5953,0;3.1542,7.8804,0;2.2222,4.0286,0;3.7858,.5023,0;5.2421,-2.8358,0;5.3331,-3.4724,0;2.8102,-2.4558,0;3.3173,-2.0601,0;5.0222,-4.2432,0;4.5178,-4.6404,0;2.5879,-3.8627,0;2.4999,-3.2268,0;4.7309,-2.187,0;4.8709,-6.7444,0;3.9207,-7.0561,0;4.5517,-7.3753,0;3.2898,-6.7369,0;2.978,-5.7868,0;2.6588,-6.4177,0;3.4783,2.1135,0;2.5273,2.4225,0;4.5591,-5.7942,0;4.3155,-1.1,0;3.0968,-4.5216,0;
Duplicates	CHEMBL5199539_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199539_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199539_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199539_p7.sdf