CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193512_p7 (2536016)

Formula C₂₈H₃₁Cl₂N₄O₂S

MW 558.54

InChIKey KZFIFJCSEIYWNL-FRJIETFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

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 2

XLogP3 0

XLogP 7.21

logP 8.2972

PSA 88.83

MR 158.876

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.01323

PM7_Total_Energy_ev -5897.36887

PM7_Electronic_Energy_ev -57910.65183

PM7_Dipole_Debye 16.66847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.251

PM7_LUMO_Energy_ev -3.854

PM7_COSMO_Area_square_ang 529.95

PM7_COSMO_Volue_cubic_ang 663.4

PM7_Electron_Affinity_ev 3.854

PM7_Ionization_Energy_ev 10.251

PM7_Energy_Gap_ev 6.397

PM7_Global_Hardness_ev 3.1985

PM7_Global_Softness_ev 0.3126465530717524

PM7_Chemical_Potential_ev -7.0525

PM7_Electronigativity_ev 7.0525

PM7_Back_Donation_Energy_ev -0.799625

PM7_Electrophilicity_ev 7.7751690245427545

OPENEYE_Name (3,5-dichlorophenyl)methyl ~{N}-[1-ethyl-5-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]thiazol-2-yl]indol-3-yl]carbamate

SMILES c1cc2c(cc1c3nc(cs3)C[NH+]4CCC(CC4)C)c(cn2CC)NC(=O)OCc5cc(cc(c5)Cl)Cl

Canonical_SMILES CCn1cc(c2c1ccc(c2)c1scc(n1)C[N@@H+]1CC[C@H](CC1)C)NC(=O)OCc1cc(Cl)cc(c1)Cl

InChI 1/C28H30Cl2N4O2S/c1-3-34-15-25(32-28(35)36-16-19-10-21(29)13-22(30)11-19)24-12-20(4-5-26(24)34)27-31-23(17-37-27)14-33-8-6-18(2)7-9-33/h4-5,10-13,15,17-18H,3,6-9,14,16H2,1-2H3,(H,32,35)/p+1/fC28H31Cl2N4O2S/h32-33H/q+1

InChI_3D 1S/C28H30Cl2N4O2S/c1-3-34-15-25(32-28(35)36-16-19-10-21(29)13-22(30)11-19)24-12-20(4-5-26(24)34)27-31-23(17-37-27)14-33-8-6-18(2)7-9-33/h4-5,10-13,15,17-18H,3,6-9,14,16H2,1-2H3,(H,32,35)/p+1

AuxInfo 1/1/N:25,24,28,1,2,19,20,21,22,4,5,3,6,27,7,26,8,23,11,10,14,15,16,9,13,12,17,18,36,37,29,32,31,30,33,34,35/E:(6,7)(8,9)(10,11)(21,22)(29,30)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s3;s1d3;d4s5;s2d9;d7s9;s4d6;d5s6;d8;s10;;;;s19;s20;s19s20;s23;;s11;s16;s25;s16d17;s7s12s28;s21s22s27;s13s18;d18;s18s26;s8s17;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s31;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;6.9164,-2.0964,0;6.5581,-3.7941,0;8.2074,-3.2556,0;3.2858,.5023,0;-2.4486,-.8424,0;1.736,-.0012,0;;6.2462,-2.8385,0;1.736,1.0058,0;2.6938,-.3125,0;7.8955,-2.3001,0;7.5403,-4.0075,0;-1.9485,-1.7084,0;-.8653,-.5013,0;3.9809,-1.4715,0;-4.8034,-4.1048,0;-4.0436,-5.6646,0;-3.8997,-3.6647,0;-3.1399,-5.2245,0;-4.8707,-5.1026,0;-5.5849,-6.7002,0;3.3118,3.219,0;5.268,-2.6306,0;-2.3539,-2.6225,0;3.0028,2.268,0;-.9695,-1.4974,0;2.6938,1.3169,0;-3.0633,-4.2222,0;3.0028,-1.2636,0;4.6501,-.7284,0;4.2899,-2.4226,0;-1.7839,-.0949,0;8.5625,-1.555,0;7.8507,-4.9581,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;6.7612,-1.621,0;6.223,-4.1651,0;8.697,-3.3575,0;3.7858,.5023,0;-2.946,-.7917,0;-5.3005,-4.1578,0;-4.9414,-3.6243,0;-3.7503,-6.0696,0;-4.3918,-6.0235,0;-4.1941,-3.2606,0;-3.5536,-3.3038,0;-2.6424,-5.1744,0;-3.0033,-5.7054,0;-5.3559,-4.9818,0;-5.1284,-6.9043,0;-6.0414,-6.4962,0;-5.789,-7.1567,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;5.372,-2.1415,0;5.164,-3.1196,0;-1.8968,-2.8252,0;-2.8109,-2.4198,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;-2.5785,-4.3444,0;

Duplicates CHEMBL5193512_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193512_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193512_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193512_p7.sdf

Formula	C₂₈H₃₁Cl₂N₄O₂S
MW	558.54
InChIKey	KZFIFJCSEIYWNL-FRJIETFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	7.21
logP	8.2972
PSA	88.83
MR	158.876
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.01323
PM7_Total_Energy_ev	-5897.36887
PM7_Electronic_Energy_ev	-57910.65183
PM7_Dipole_Debye	16.66847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.251
PM7_LUMO_Energy_ev	-3.854
PM7_COSMO_Area_square_ang	529.95
PM7_COSMO_Volue_cubic_ang	663.4
PM7_Electron_Affinity_ev	3.854
PM7_Ionization_Energy_ev	10.251
PM7_Energy_Gap_ev	6.397
PM7_Global_Hardness_ev	3.1985
PM7_Global_Softness_ev	0.3126465530717524
PM7_Chemical_Potential_ev	-7.0525
PM7_Electronigativity_ev	7.0525
PM7_Back_Donation_Energy_ev	-0.799625
PM7_Electrophilicity_ev	7.7751690245427545
OPENEYE_Name	(3,5-dichlorophenyl)methyl ~{N}-[1-ethyl-5-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]thiazol-2-yl]indol-3-yl]carbamate
SMILES	c1cc2c(cc1c3nc(cs3)C[NH+]4CCC(CC4)C)c(cn2CC)NC(=O)OCc5cc(cc(c5)Cl)Cl
Canonical_SMILES	CCn1cc(c2c1ccc(c2)c1scc(n1)C[N@@H+]1CC[C@H](CC1)C)NC(=O)OCc1cc(Cl)cc(c1)Cl
InChI	1/C28H30Cl2N4O2S/c1-3-34-15-25(32-28(35)36-16-19-10-21(29)13-22(30)11-19)24-12-20(4-5-26(24)34)27-31-23(17-37-27)14-33-8-6-18(2)7-9-33/h4-5,10-13,15,17-18H,3,6-9,14,16H2,1-2H3,(H,32,35)/p+1/fC28H31Cl2N4O2S/h32-33H/q+1
InChI_3D	1S/C28H30Cl2N4O2S/c1-3-34-15-25(32-28(35)36-16-19-10-21(29)13-22(30)11-19)24-12-20(4-5-26(24)34)27-31-23(17-37-27)14-33-8-6-18(2)7-9-33/h4-5,10-13,15,17-18H,3,6-9,14,16H2,1-2H3,(H,32,35)/p+1
AuxInfo	1/1/N:25,24,28,1,2,19,20,21,22,4,5,3,6,27,7,26,8,23,11,10,14,15,16,9,13,12,17,18,36,37,29,32,31,30,33,34,35/E:(6,7)(8,9)(10,11)(21,22)(29,30)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s3;s1d3;d4s5;s2d9;d7s9;s4d6;d5s6;d8;s10;;;;s19;s20;s19s20;s23;;s11;s16;s25;s16d17;s7s12s28;s21s22s27;s13s18;d18;s18s26;s8s17;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s31;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;6.9164,-2.0964,0;6.5581,-3.7941,0;8.2074,-3.2556,0;3.2858,.5023,0;-2.4486,-.8424,0;1.736,-.0012,0;;6.2462,-2.8385,0;1.736,1.0058,0;2.6938,-.3125,0;7.8955,-2.3001,0;7.5403,-4.0075,0;-1.9485,-1.7084,0;-.8653,-.5013,0;3.9809,-1.4715,0;-4.8034,-4.1048,0;-4.0436,-5.6646,0;-3.8997,-3.6647,0;-3.1399,-5.2245,0;-4.8707,-5.1026,0;-5.5849,-6.7002,0;3.3118,3.219,0;5.268,-2.6306,0;-2.3539,-2.6225,0;3.0028,2.268,0;-.9695,-1.4974,0;2.6938,1.3169,0;-3.0633,-4.2222,0;3.0028,-1.2636,0;4.6501,-.7284,0;4.2899,-2.4226,0;-1.7839,-.0949,0;8.5625,-1.555,0;7.8507,-4.9581,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;6.7612,-1.621,0;6.223,-4.1651,0;8.697,-3.3575,0;3.7858,.5023,0;-2.946,-.7917,0;-5.3005,-4.1578,0;-4.9414,-3.6243,0;-3.7503,-6.0696,0;-4.3918,-6.0235,0;-4.1941,-3.2606,0;-3.5536,-3.3038,0;-2.6424,-5.1744,0;-3.0033,-5.7054,0;-5.3559,-4.9818,0;-5.1284,-6.9043,0;-6.0414,-6.4962,0;-5.789,-7.1567,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;5.372,-2.1415,0;5.164,-3.1196,0;-1.8968,-2.8252,0;-2.8109,-2.4198,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;-2.5785,-4.3444,0;
Duplicates	CHEMBL5193512_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193512_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193512_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193512_p7.sdf