CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193512_p0 (2536015)

Formula C₂₈H₃₀Cl₂N₄O₂S

MW 557.54

InChIKey KZFIFJCSEIYWNL-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.21

logP 8.083

PSA 87.63

MR 157.914

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.67894

PM7_Total_Energy_ev -5889.55441

PM7_Electronic_Energy_ev -54570.7013

PM7_Dipole_Debye 3.72293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.033

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 566.94

PM7_COSMO_Volue_cubic_ang 637.37

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.033

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 2.7353483458437586

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

SMILES c1cc2c(cc1c3nc(cs3)CN4CCC(CC4)C)c(cn2CC)NC(=O)OCc5cc(cc(c5)Cl)Cl

Canonical_SMILES CCn1cc(c2c1ccc(c2)c1scc(n1)CN1CCC(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)/f/h32H

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)

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.9489,-1.705,0;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;-2.4513,-.8403,0;-.8653,-.5013,0;3.9809,-1.4715,0;-6.0349,-1.341,0;-5.856,.3847,0;-5.0351,-1.4447,0;-4.8562,.2811,0;-6.4403,-.4269,0;-7.659,.829,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;3.0028,2.268,0;-1.7813,-.0961,0;2.6938,1.3169,0;-4.4406,-.6341,0;3.0028,-1.2636,0;4.6501,-.7284,0;4.2899,-2.4226,0;-.9698,-1.5003,0;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;-2.1524,-2.1617,0;-6.5201,-1.4618,0;-5.9998,-1.8398,0;-5.7194,.8657,0;-6.3062,.6024,0;-5.1731,-1.9252,0;-4.5862,-1.665,0;-4.3717,.4047,0;-4.8928,.7797,0;-6.8547,-.7067,0;-8.0178,.4808,0;-7.3002,1.1772,0;-8.0072,1.1879,0;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;-3.3944,-.2399,0;-3.4975,-1.2346,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;

Duplicates CHEMBL5193512_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193512_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193512_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193512_p0.sdf

Formula	C₂₈H₃₀Cl₂N₄O₂S
MW	557.54
InChIKey	KZFIFJCSEIYWNL-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.21
logP	8.083
PSA	87.63
MR	157.914
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.67894
PM7_Total_Energy_ev	-5889.55441
PM7_Electronic_Energy_ev	-54570.7013
PM7_Dipole_Debye	3.72293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.033
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	566.94
PM7_COSMO_Volue_cubic_ang	637.37
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.033
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	2.7353483458437586
OPENEYE_Name	(3,5-dichlorophenyl)methyl ~{N}-[1-ethyl-5-[4-[(4-methyl-1-piperidyl)methyl]thiazol-2-yl]indol-3-yl]carbamate
SMILES	c1cc2c(cc1c3nc(cs3)CN4CCC(CC4)C)c(cn2CC)NC(=O)OCc5cc(cc(c5)Cl)Cl
Canonical_SMILES	CCn1cc(c2c1ccc(c2)c1scc(n1)CN1CCC(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)/f/h32H
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)
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.9489,-1.705,0;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;-2.4513,-.8403,0;-.8653,-.5013,0;3.9809,-1.4715,0;-6.0349,-1.341,0;-5.856,.3847,0;-5.0351,-1.4447,0;-4.8562,.2811,0;-6.4403,-.4269,0;-7.659,.829,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;3.0028,2.268,0;-1.7813,-.0961,0;2.6938,1.3169,0;-4.4406,-.6341,0;3.0028,-1.2636,0;4.6501,-.7284,0;4.2899,-2.4226,0;-.9698,-1.5003,0;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;-2.1524,-2.1617,0;-6.5201,-1.4618,0;-5.9998,-1.8398,0;-5.7194,.8657,0;-6.3062,.6024,0;-5.1731,-1.9252,0;-4.5862,-1.665,0;-4.3717,.4047,0;-4.8928,.7797,0;-6.8547,-.7067,0;-8.0178,.4808,0;-7.3002,1.1772,0;-8.0072,1.1879,0;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;-3.3944,-.2399,0;-3.4975,-1.2346,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;
Duplicates	CHEMBL5193512_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193512_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193512_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193512_p0.sdf