CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199141_p0 (2542083)

Formula C₄₀H₄₅ClN₄OS

MW 665.33

InChIKey GAPUGWGLQCHKNL-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 10.81

logP 10.975

PSA 82.32

MR 202.156

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.62334

PM7_Total_Energy_ev -7003.33746

PM7_Electronic_Energy_ev -79512.57538

PM7_Dipole_Debye 10.64927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 666.29

PM7_COSMO_Volue_cubic_ang 854.6

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.620473463687151

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

SMILES C(#N)c1ccc2c(c1)c(cn2CCC)CCCCN3CCC(CC3)c4nc(c(s4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl

Canonical_SMILES CCCCc1sc(nc1c1ccc(cc1)Oc1ccc(cc1)Cl)C1CCN(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

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

AuxInfo 1/0/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)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8653,-.5013,0;0,1.0058,0;8.715,-6.9358,0;8.8343,-8.6667,0;.868,1.5138,0;9.7178,-6.8667,0;9.8371,-8.5976,0;11.9083,-5.8506,0;13.467,-6.6128,0;12.3499,-4.9476,0;13.9085,-5.7098,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;8.2783,-7.8355,0;2.6938,-.3125,0;1.736,1.0058,0;10.284,-7.6973,0;12.4691,-6.6786,0;13.3522,-4.8726,0;7.2807,-7.9042,0;6.7488,-8.751,0;5.7073,-7.5107,0;3.881,-6.7748,0;5.5311,-6.2387,0;3.5705,-5.8187,0;5.2206,-5.2827,0;4.8598,-6.9799,0;8.2498,-12.4587,0;3.6208,4.1701,0;3.0028,-1.2636,0;7.124,-9.678,0;7.8745,-11.5318,0;3.3118,3.219,0;3.3117,-2.2146,0;7.4993,-10.6049,0;3.6207,-3.1657,0;3.0028,2.268,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;6.6368,-7.1373,0;2.6938,1.3169,0;4.2387,-5.0679,0;12.0298,-7.577,0;5.7773,-8.5127,0;13.7915,-3.9742,0;-.4337,1.2545,0;8.4352,-6.5214,0;8.614,-9.1156,0;.868,2.0138,0;9.9361,-6.4169,0;10.115,-9.0132,0;11.4096,-5.8857,0;13.7455,-7.028,0;12.0695,-4.5336,0;14.4074,-5.6769,0;.8677,-.9978,0;3.7858,.5023,0;3.8645,-7.2745,0;3.386,-6.8448,0;5.9729,-6.0044,0;5.8382,-6.6333,0;3.1294,-6.0543,0;3.2611,-5.4259,0;5.24,-4.7831,0;5.7158,-5.2141,0;4.6729,-7.4437,0;8.7132,-12.2711,0;7.7863,-12.6464,0;8.4374,-12.9222,0;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;7.5875,-9.4903,0;6.6605,-9.8656,0;7.4111,-11.7194,0;8.338,-11.3442,0;2.8363,3.3735,0;3.7873,3.0645,0;3.7873,-2.0602,0;2.8362,-2.3691,0;7.9627,-10.4173,0;7.0358,-10.7925,0;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;

Duplicates CHEMBL5199141_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199141_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199141_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199141_p0.sdf

Formula	C₄₀H₄₅ClN₄OS
MW	665.33
InChIKey	GAPUGWGLQCHKNL-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	10.81
logP	10.975
PSA	82.32
MR	202.156
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.62334
PM7_Total_Energy_ev	-7003.33746
PM7_Electronic_Energy_ev	-79512.57538
PM7_Dipole_Debye	10.64927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	666.29
PM7_COSMO_Volue_cubic_ang	854.6
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.620473463687151
OPENEYE_Name	3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]thiazol-2-yl]-1-piperidyl]butyl]-1-propyl-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(cn2CCC)CCCCN3CCC(CC3)c4nc(c(s4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl
Canonical_SMILES	CCCCc1sc(nc1c1ccc(cc1)Oc1ccc(cc1)Cl)C1CCN(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
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
AuxInfo	1/0/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)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8653,-.5013,0;0,1.0058,0;8.715,-6.9358,0;8.8343,-8.6667,0;.868,1.5138,0;9.7178,-6.8667,0;9.8371,-8.5976,0;11.9083,-5.8506,0;13.467,-6.6128,0;12.3499,-4.9476,0;13.9085,-5.7098,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;8.2783,-7.8355,0;2.6938,-.3125,0;1.736,1.0058,0;10.284,-7.6973,0;12.4691,-6.6786,0;13.3522,-4.8726,0;7.2807,-7.9042,0;6.7488,-8.751,0;5.7073,-7.5107,0;3.881,-6.7748,0;5.5311,-6.2387,0;3.5705,-5.8187,0;5.2206,-5.2827,0;4.8598,-6.9799,0;8.2498,-12.4587,0;3.6208,4.1701,0;3.0028,-1.2636,0;7.124,-9.678,0;7.8745,-11.5318,0;3.3118,3.219,0;3.3117,-2.2146,0;7.4993,-10.6049,0;3.6207,-3.1657,0;3.0028,2.268,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;6.6368,-7.1373,0;2.6938,1.3169,0;4.2387,-5.0679,0;12.0298,-7.577,0;5.7773,-8.5127,0;13.7915,-3.9742,0;-.4337,1.2545,0;8.4352,-6.5214,0;8.614,-9.1156,0;.868,2.0138,0;9.9361,-6.4169,0;10.115,-9.0132,0;11.4096,-5.8857,0;13.7455,-7.028,0;12.0695,-4.5336,0;14.4074,-5.6769,0;.8677,-.9978,0;3.7858,.5023,0;3.8645,-7.2745,0;3.386,-6.8448,0;5.9729,-6.0044,0;5.8382,-6.6333,0;3.1294,-6.0543,0;3.2611,-5.4259,0;5.24,-4.7831,0;5.7158,-5.2141,0;4.6729,-7.4437,0;8.7132,-12.2711,0;7.7863,-12.6464,0;8.4374,-12.9222,0;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;7.5875,-9.4903,0;6.6605,-9.8656,0;7.4111,-11.7194,0;8.338,-11.3442,0;2.8363,3.3735,0;3.7873,3.0645,0;3.7873,-2.0602,0;2.8362,-2.3691,0;7.9627,-10.4173,0;7.0358,-10.7925,0;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;
Duplicates	CHEMBL5199141_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199141_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199141_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199141_p0.sdf