CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185149 (2526909)

Formula C₂₂H₂₇N₃O₃S

MW 413.53

InChIKey QWPFBTCNTUXUQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.3376

PSA 95.69

MR 115.816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.69761

PM7_Total_Energy_ev -4686.81397

PM7_Electronic_Energy_ev -39324.97057

PM7_Dipole_Debye 6.85498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 435.41

PM7_COSMO_Volue_cubic_ang 499.66

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 3.115522420506165

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

SMILES c1c[nH]c2c1c(cc(c2)c3cncs3)C(=O)N(C4CCC(CC4)OCCOC)C

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

InChI 1/C22H27N3O3S/c1-25(16-3-5-17(6-4-16)28-10-9-27-2)22(26)19-11-15(21-13-23-14-29-21)12-20-18(19)7-8-24-20/h7-8,11-14,16-17,24H,3-6,9-10H2,1-2H3

InChI_3D 1S/C22H27N3O3S/c1-25(16-3-5-17(6-4-16)28-10-9-27-2)22(26)19-11-15(21-13-23-14-29-21)12-20-18(19)7-8-24-20/h7-8,11-14,16-17,24H,3-6,9-10H2,1-2H3/t16-,17-

AuxInfo 1/0/N:19,20,13,14,15,16,1,5,22,21,2,3,4,6,8,17,18,7,9,10,11,12,23,24,25,26,28,27,29/E:(3,4)(5,6)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;d2s3;s2d7;d3s7;d4s8;s9;;;s13;s14;s13s14;s15s16;;;;s21;s4d6;s5s10;s12s17s19;d12;s18s21;s20s22;s6s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/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;.8671,-2.2478,0;-.3463,-5.4356,0;.9845,-4.3223,0;.2987,-6.2065,0;1.6295,-5.0933,0;-.0001,-4.4973,0;1.2899,-6.0393,0;-.865,-2.2469,0;1.27,-11.7893,0;1.2804,-8.7893,0;1.2769,-9.7893,0;-1.952,2.7035,0;2.6938,1.3169,0;.0008,-2.7473,0;1.7329,-2.7483,0;1.2838,-7.7893,0;1.2734,-10.7893,0;-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;-.7784,-5.1841,0;-.6686,-5.8178,0;1.4176,-4.0725,0;.8133,-3.8525,0;-.1352,-6.455,0;.4672,-6.6773,0;2.0631,-5.3422,0;1.9507,-4.7101,0;-.4923,-4.4093,0;1.7823,-6.1259,0;-1.1152,-2.6798,0;-.6147,-1.814,0;-1.2978,-1.9967,0;.77,-11.7876,0;1.77,-11.791,0;1.2683,-12.2893,0;1.7804,-8.791,0;.7804,-8.7876,0;.7769,-9.7876,0;1.7769,-9.791,0;2.8483,1.7924,0;

Duplicates CHEMBL5185149

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185149.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185149.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185149.sdf

Formula	C₂₂H₂₇N₃O₃S
MW	413.53
InChIKey	QWPFBTCNTUXUQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.3376
PSA	95.69
MR	115.816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.69761
PM7_Total_Energy_ev	-4686.81397
PM7_Electronic_Energy_ev	-39324.97057
PM7_Dipole_Debye	6.85498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	435.41
PM7_COSMO_Volue_cubic_ang	499.66
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	3.115522420506165
OPENEYE_Name	~{N}-[4-(2-methoxyethoxy)cyclohexyl]-~{N}-methyl-6-thiazol-5-yl-1~{H}-indole-4-carboxamide
SMILES	c1c[nH]c2c1c(cc(c2)c3cncs3)C(=O)N(C4CCC(CC4)OCCOC)C
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)N(C(=O)c1cc(cc2c1cc[nH]2)c1cncs1)C
InChI	1/C22H27N3O3S/c1-25(16-3-5-17(6-4-16)28-10-9-27-2)22(26)19-11-15(21-13-23-14-29-21)12-20-18(19)7-8-24-20/h7-8,11-14,16-17,24H,3-6,9-10H2,1-2H3
InChI_3D	1S/C22H27N3O3S/c1-25(16-3-5-17(6-4-16)28-10-9-27-2)22(26)19-11-15(21-13-23-14-29-21)12-20-18(19)7-8-24-20/h7-8,11-14,16-17,24H,3-6,9-10H2,1-2H3/t16-,17-
AuxInfo	1/0/N:19,20,13,14,15,16,1,5,22,21,2,3,4,6,8,17,18,7,9,10,11,12,23,24,25,26,28,27,29/E:(3,4)(5,6)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;d2s3;s2d7;d3s7;d4s8;s9;;;s13;s14;s13s14;s15s16;;;;s21;s4d6;s5s10;s12s17s19;d12;s18s21;s20s22;s6s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/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;.8671,-2.2478,0;-.3463,-5.4356,0;.9845,-4.3223,0;.2987,-6.2065,0;1.6295,-5.0933,0;-.0001,-4.4973,0;1.2899,-6.0393,0;-.865,-2.2469,0;1.27,-11.7893,0;1.2804,-8.7893,0;1.2769,-9.7893,0;-1.952,2.7035,0;2.6938,1.3169,0;.0008,-2.7473,0;1.7329,-2.7483,0;1.2838,-7.7893,0;1.2734,-10.7893,0;-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;-.7784,-5.1841,0;-.6686,-5.8178,0;1.4176,-4.0725,0;.8133,-3.8525,0;-.1352,-6.455,0;.4672,-6.6773,0;2.0631,-5.3422,0;1.9507,-4.7101,0;-.4923,-4.4093,0;1.7823,-6.1259,0;-1.1152,-2.6798,0;-.6147,-1.814,0;-1.2978,-1.9967,0;.77,-11.7876,0;1.77,-11.791,0;1.2683,-12.2893,0;1.7804,-8.791,0;.7804,-8.7876,0;.7769,-9.7876,0;1.7769,-9.791,0;2.8483,1.7924,0;
Duplicates	CHEMBL5185149
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185149.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185149.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185149.sdf