CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195818 (2538551)

Formula C₂₂H₂₇N₃O₃S

MW 413.53

InChIKey JQCAYMDRPPADKW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.6339

PSA 104.48

MR 115.722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.09356

PM7_Total_Energy_ev -4687.14086

PM7_Electronic_Energy_ev -38844.51083

PM7_Dipole_Debye 2.06909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 443.11

PM7_COSMO_Volue_cubic_ang 499.98

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 3.141462851142032

OPENEYE_Name ~{N}-[[4-(2-methoxyethoxy)cyclohexyl]methyl]-6-thiazol-5-yl-1~{H}-indole-4-carboxamide

SMILES c1c[nH]c2c1c(cc(c2)c3cncs3)C(=O)NCC4CCC(CC4)OCCOC

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)CNC(=O)c1cc(cc2c1cc[nH]2)c1cncs1

InChI 1/C22H27N3O3S/c1-27-8-9-28-17-4-2-15(3-5-17)12-25-22(26)19-10-16(21-13-23-14-29-21)11-20-18(19)6-7-24-20/h6-7,10-11,13-15,17,24H,2-5,8-9,12H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H27N3O3S/c1-27-8-9-28-17-4-2-15(3-5-17)12-25-22(26)19-10-16(21-13-23-14-29-21)11-20-18(19)6-7-24-20/h6-7,10-11,13-15,17,24H,2-5,8-9,12H2,1H3,(H,25,26)/t15-,17-

AuxInfo 1/1/N:19,13,14,15,16,1,5,22,21,2,3,20,4,6,17,8,18,7,9,10,11,12,23,24,25,26,28,27,29/E:(2,3)(4,5)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;d2s3;s2d7;d3s7;d4s8;s9;;;s13;s14;s13s14;s15s16;;s17;;s21;s4d6;s5s10;s12s20;d12;s18s21;s19s22;s6s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:2.6938,-.3125,0;;.868,1.5138,0;-.9719,2.4978,0;3.2858,.5023,0;-2.4526,1.8359,0;1.736,-.0012,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;-.8675,1.5032,0;.8675,-1.4978,0;-.3464,-5.6856,0;.9844,-4.5723,0;.2986,-6.4565,0;1.6293,-5.3433,0;-.0002,-4.7473,0;1.2897,-6.2893,0;6.9528,-7.2851,0;.0007,-2.9973,0;3.9982,-6.7656,0;4.9831,-6.9387,0;-1.952,2.7035,0;2.6938,1.3169,0;.0012,-1.9973,0;1.7332,-1.9983,0;3.0133,-6.5924,0;5.968,-7.1119,0;-1.7788,1.0909,0;2.8483,-.788,0;-.4327,-.2506,0;.868,2.0138,0;-.6008,2.8328,0;3.7858,.5023,0;-2.9498,1.783,0;-.7785,-5.4341,0;-.6687,-6.0678,0;1.4175,-4.3225,0;.8131,-4.1025,0;-.1353,-6.705,0;.467,-6.9273,0;2.063,-5.5922,0;1.9505,-4.9601,0;-.4924,-4.6593,0;1.288,-6.7893,0;6.8663,-7.7775,0;7.0394,-6.7926,0;7.4453,-7.3717,0;.5007,-2.9976,0;-.4993,-2.9971,0;4.0848,-6.2731,0;3.9116,-7.258,0;4.8965,-7.4312,0;5.0697,-6.4463,0;2.8483,1.7924,0;-.4317,-1.7471,0;

Duplicates CHEMBL5195818

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195818.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195818.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195818.sdf

Formula	C₂₂H₂₇N₃O₃S
MW	413.53
InChIKey	JQCAYMDRPPADKW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.6339
PSA	104.48
MR	115.722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.09356
PM7_Total_Energy_ev	-4687.14086
PM7_Electronic_Energy_ev	-38844.51083
PM7_Dipole_Debye	2.06909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	443.11
PM7_COSMO_Volue_cubic_ang	499.98
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	3.141462851142032
OPENEYE_Name	~{N}-[[4-(2-methoxyethoxy)cyclohexyl]methyl]-6-thiazol-5-yl-1~{H}-indole-4-carboxamide
SMILES	c1c[nH]c2c1c(cc(c2)c3cncs3)C(=O)NCC4CCC(CC4)OCCOC
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)CNC(=O)c1cc(cc2c1cc[nH]2)c1cncs1
InChI	1/C22H27N3O3S/c1-27-8-9-28-17-4-2-15(3-5-17)12-25-22(26)19-10-16(21-13-23-14-29-21)11-20-18(19)6-7-24-20/h6-7,10-11,13-15,17,24H,2-5,8-9,12H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H27N3O3S/c1-27-8-9-28-17-4-2-15(3-5-17)12-25-22(26)19-10-16(21-13-23-14-29-21)11-20-18(19)6-7-24-20/h6-7,10-11,13-15,17,24H,2-5,8-9,12H2,1H3,(H,25,26)/t15-,17-
AuxInfo	1/1/N:19,13,14,15,16,1,5,22,21,2,3,20,4,6,17,8,18,7,9,10,11,12,23,24,25,26,28,27,29/E:(2,3)(4,5)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;d2s3;s2d7;d3s7;d4s8;s9;;;s13;s14;s13s14;s15s16;;s17;;s21;s4d6;s5s10;s12s20;d12;s18s21;s19s22;s6s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:2.6938,-.3125,0;;.868,1.5138,0;-.9719,2.4978,0;3.2858,.5023,0;-2.4526,1.8359,0;1.736,-.0012,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;-.8675,1.5032,0;.8675,-1.4978,0;-.3464,-5.6856,0;.9844,-4.5723,0;.2986,-6.4565,0;1.6293,-5.3433,0;-.0002,-4.7473,0;1.2897,-6.2893,0;6.9528,-7.2851,0;.0007,-2.9973,0;3.9982,-6.7656,0;4.9831,-6.9387,0;-1.952,2.7035,0;2.6938,1.3169,0;.0012,-1.9973,0;1.7332,-1.9983,0;3.0133,-6.5924,0;5.968,-7.1119,0;-1.7788,1.0909,0;2.8483,-.788,0;-.4327,-.2506,0;.868,2.0138,0;-.6008,2.8328,0;3.7858,.5023,0;-2.9498,1.783,0;-.7785,-5.4341,0;-.6687,-6.0678,0;1.4175,-4.3225,0;.8131,-4.1025,0;-.1353,-6.705,0;.467,-6.9273,0;2.063,-5.5922,0;1.9505,-4.9601,0;-.4924,-4.6593,0;1.288,-6.7893,0;6.8663,-7.7775,0;7.0394,-6.7926,0;7.4453,-7.3717,0;.5007,-2.9976,0;-.4993,-2.9971,0;4.0848,-6.2731,0;3.9116,-7.258,0;4.8965,-7.4312,0;5.0697,-6.4463,0;2.8483,1.7924,0;-.4317,-1.7471,0;
Duplicates	CHEMBL5195818
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195818.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195818.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195818.sdf