CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199141_p7 (2542084)

Formula C₄₀H₄₆ClN₄OS

MW 666.34

InChIKey GAPUGWGLQCHKNL-UXTXCQCNNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 93

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 10.81

logP 11.1892

PSA 83.52

MR 203.119

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.88022

PM7_Total_Energy_ev -7011.08005

PM7_Electronic_Energy_ev -85431.25679

PM7_Dipole_Debye 24.1886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.685

PM7_LUMO_Energy_ev -3.285

PM7_COSMO_Area_square_ang 609.6

PM7_COSMO_Volue_cubic_ang 849.58

PM7_Electron_Affinity_ev 3.285

PM7_Ionization_Energy_ev 10.685

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -6.985

PM7_Electronigativity_ev 6.985

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 6.5932736486486485

OPENEYE_Name 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]thiazol-2-yl]piperidin-1-ium-1-yl]butyl]-1-propyl-indole-5-carbonitrile

SMILES C(#N)c1ccc2c(c1)c(cn2CCC)CCCC[NH+]3CCC(CC3)c4nc(c(s4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl

Canonical_SMILES CCCCc1sc(nc1c1ccc(cc1)Oc1ccc(cc1)Cl)[C@@H]1CC[N@H+](CC1)CCCCc1cn(c2c1cc(C#N)cc2)CCC

InChI 1/C40H45ClN4OS/c1-3-5-9-38-39(30-11-15-34(16-12-30)46-35-17-13-33(41)14-18-35)43-40(47-38)31-20-24-44(25-21-31)23-7-6-8-32-28-45(22-4-2)37-19-10-29(27-42)26-36(32)37/h10-19,26,28,31H,3-9,20-25H2,1-2H3/p+1/fC40H46ClN4OS/h44H/q+1

InChI_3D 1S/C40H45ClN4OS/c1-3-5-9-38-39(30-11-15-34(16-12-30)46-35-17-13-33(41)14-18-35)43-40(47-38)31-20-24-44(25-21-31)23-7-6-8-32-28-45(22-4-2)37-19-10-29(27-42)26-36(32)37/h10-19,26,28,31H,3-9,20-25H2,1-2H3/p+1

AuxInfo 1/1/N:30,31,34,35,37,36,38,32,33,2,3,4,10,11,6,7,8,9,5,25,26,39,40,27,28,12,1,13,14,16,29,17,21,19,20,15,18,23,22,24,47,41,42,44,43,45,46/E:(11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/F:m/E:m/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s9;;;s1s2d12;s12;s3d4;d13s15;s5d15;s6d7;s8d9;s10d11;s16;d22;;;;s25;s26;s24s25s26;;;s17;s23;s30;s31;s32;s33s34;s36;s35;s38;t1;s22d24;s13s18s39;s27s28s40;s19s20;s23s24;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s44;/rC:-.8653,-.5013,0;0,1.0058,0;9.8399,-4.2206,0;11.0463,-5.4675,0;.868,1.5138,0;10.5623,-3.5216,0;11.7687,-4.7685,0;11.5829,-1.3332,0;13.266,-.9119,0;11.3388,-.3581,0;13.0219,.0633,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;10.0856,-5.19,0;2.6938,-.3125,0;1.736,1.0058,0;11.5304,-3.792,0;12.5453,-1.6051,0;12.057,.3451,0;9.3669,-5.8853,0;9.5057,-6.8756,0;7.9101,-6.598,0;5.2966,-7.317,0;6.2132,-5.8439,0;4.4432,-6.7859,0;5.3597,-5.3128,0;6.1773,-6.8432,0;13.0425,-8.7441,0;3.6208,4.1701,0;3.0028,-1.2636,0;10.3899,-7.3428,0;12.1583,-8.277,0;3.3118,3.219,0;3.3117,-2.2146,0;11.2741,-7.8099,0;3.6207,-3.1657,0;3.0028,2.268,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;8.3803,-5.7137,0;2.6938,1.3169,0;4.4704,-5.7812,0;12.7881,-2.5752,0;8.6092,-7.3192,0;11.8142,1.3152,0;-.4337,1.2545,0;9.359,-4.0839,0;11.167,-5.9527,0;.868,2.0138,0;10.4395,-3.0369,0;12.2491,-4.9073,0;11.2241,-1.6814,0;13.7465,-1.0499,0;10.8576,-.2221,0;13.3822,.4099,0;.8677,-.9978,0;3.7858,.5023,0;5.606,-7.7098,0;4.9631,-7.6895,0;6.4001,-5.3801,0;6.7023,-5.9478,0;4.2577,-7.2503,0;3.9535,-6.6848,0;5.0527,-4.9182,0;5.6943,-4.9413,0;6.3332,-7.3183,0;13.276,-8.302,0;12.8089,-9.1862,0;13.4846,-8.9777,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7753,4.6456,0;3.4783,-1.1091,0;2.5272,-1.4181,0;10.6235,-6.9007,0;10.1563,-7.7849,0;11.9247,-8.7191,0;12.3918,-7.8349,0;2.8363,3.3735,0;3.7873,3.0645,0;3.7873,-2.0602,0;2.8362,-2.3691,0;11.5076,-7.3678,0;11.0405,-8.252,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.4783,2.1135,0;2.5273,2.4225,0;4.4052,-3.9623,0;3.4541,-4.2713,0;3.9755,-5.8527,0;

Duplicates CHEMBL5199141_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199141_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199141_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199141_p7.sdf

Formula	C₄₀H₄₆ClN₄OS
MW	666.34
InChIKey	GAPUGWGLQCHKNL-UXTXCQCNNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	93
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	10.81
logP	11.1892
PSA	83.52
MR	203.119
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.88022
PM7_Total_Energy_ev	-7011.08005
PM7_Electronic_Energy_ev	-85431.25679
PM7_Dipole_Debye	24.1886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.685
PM7_LUMO_Energy_ev	-3.285
PM7_COSMO_Area_square_ang	609.6
PM7_COSMO_Volue_cubic_ang	849.58
PM7_Electron_Affinity_ev	3.285
PM7_Ionization_Energy_ev	10.685
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-6.985
PM7_Electronigativity_ev	6.985
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	6.5932736486486485
OPENEYE_Name	3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]thiazol-2-yl]piperidin-1-ium-1-yl]butyl]-1-propyl-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(cn2CCC)CCCC[NH+]3CCC(CC3)c4nc(c(s4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl
Canonical_SMILES	CCCCc1sc(nc1c1ccc(cc1)Oc1ccc(cc1)Cl)[C@@H]1CC[N@H+](CC1)CCCCc1cn(c2c1cc(C#N)cc2)CCC
InChI	1/C40H45ClN4OS/c1-3-5-9-38-39(30-11-15-34(16-12-30)46-35-17-13-33(41)14-18-35)43-40(47-38)31-20-24-44(25-21-31)23-7-6-8-32-28-45(22-4-2)37-19-10-29(27-42)26-36(32)37/h10-19,26,28,31H,3-9,20-25H2,1-2H3/p+1/fC40H46ClN4OS/h44H/q+1
InChI_3D	1S/C40H45ClN4OS/c1-3-5-9-38-39(30-11-15-34(16-12-30)46-35-17-13-33(41)14-18-35)43-40(47-38)31-20-24-44(25-21-31)23-7-6-8-32-28-45(22-4-2)37-19-10-29(27-42)26-36(32)37/h10-19,26,28,31H,3-9,20-25H2,1-2H3/p+1
AuxInfo	1/1/N:30,31,34,35,37,36,38,32,33,2,3,4,10,11,6,7,8,9,5,25,26,39,40,27,28,12,1,13,14,16,29,17,21,19,20,15,18,23,22,24,47,41,42,44,43,45,46/E:(11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/F:m/E:m/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s9;;;s1s2d12;s12;s3d4;d13s15;s5d15;s6d7;s8d9;s10d11;s16;d22;;;;s25;s26;s24s25s26;;;s17;s23;s30;s31;s32;s33s34;s36;s35;s38;t1;s22d24;s13s18s39;s27s28s40;s19s20;s23s24;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s44;/rC:-.8653,-.5013,0;0,1.0058,0;9.8399,-4.2206,0;11.0463,-5.4675,0;.868,1.5138,0;10.5623,-3.5216,0;11.7687,-4.7685,0;11.5829,-1.3332,0;13.266,-.9119,0;11.3388,-.3581,0;13.0219,.0633,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;10.0856,-5.19,0;2.6938,-.3125,0;1.736,1.0058,0;11.5304,-3.792,0;12.5453,-1.6051,0;12.057,.3451,0;9.3669,-5.8853,0;9.5057,-6.8756,0;7.9101,-6.598,0;5.2966,-7.317,0;6.2132,-5.8439,0;4.4432,-6.7859,0;5.3597,-5.3128,0;6.1773,-6.8432,0;13.0425,-8.7441,0;3.6208,4.1701,0;3.0028,-1.2636,0;10.3899,-7.3428,0;12.1583,-8.277,0;3.3118,3.219,0;3.3117,-2.2146,0;11.2741,-7.8099,0;3.6207,-3.1657,0;3.0028,2.268,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;8.3803,-5.7137,0;2.6938,1.3169,0;4.4704,-5.7812,0;12.7881,-2.5752,0;8.6092,-7.3192,0;11.8142,1.3152,0;-.4337,1.2545,0;9.359,-4.0839,0;11.167,-5.9527,0;.868,2.0138,0;10.4395,-3.0369,0;12.2491,-4.9073,0;11.2241,-1.6814,0;13.7465,-1.0499,0;10.8576,-.2221,0;13.3822,.4099,0;.8677,-.9978,0;3.7858,.5023,0;5.606,-7.7098,0;4.9631,-7.6895,0;6.4001,-5.3801,0;6.7023,-5.9478,0;4.2577,-7.2503,0;3.9535,-6.6848,0;5.0527,-4.9182,0;5.6943,-4.9413,0;6.3332,-7.3183,0;13.276,-8.302,0;12.8089,-9.1862,0;13.4846,-8.9777,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7753,4.6456,0;3.4783,-1.1091,0;2.5272,-1.4181,0;10.6235,-6.9007,0;10.1563,-7.7849,0;11.9247,-8.7191,0;12.3918,-7.8349,0;2.8363,3.3735,0;3.7873,3.0645,0;3.7873,-2.0602,0;2.8362,-2.3691,0;11.5076,-7.3678,0;11.0405,-8.252,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.4783,2.1135,0;2.5273,2.4225,0;4.4052,-3.9623,0;3.4541,-4.2713,0;3.9755,-5.8527,0;
Duplicates	CHEMBL5199141_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199141_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199141_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199141_p7.sdf