CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196372_p0 (2539152)

Formula C₃₆H₃₇ClN₄OS

MW 609.23

InChIKey RGMQTGAIHQQMRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 10

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 8.97

logP 9.55068

PSA 82.32

MR 182.928

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.25856

PM7_Total_Energy_ev -6403.53359

PM7_Electronic_Energy_ev -68441.5783

PM7_Dipole_Debye 10.70425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 593.55

PM7_COSMO_Volue_cubic_ang 767.01

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 2.656761657535992

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

SMILES C(#N)c1ccc2c(c1)c(cn2CC)CCCCN3CCC(CC3)c4nc(c(s4)C)c5ccc(cc5)Oc6ccc(cc6)Cl

Canonical_SMILES N#Cc1ccc2c(c1)c(CCCCN1CCC(CC1)c1sc(c(n1)c1ccc(cc1)Oc1ccc(cc1)Cl)C)cn2CC

InChI 1/C36H37ClN4OS/c1-3-41-24-29(33-22-26(23-38)7-16-34(33)41)6-4-5-19-40-20-17-28(18-21-40)36-39-35(25(2)43-36)27-8-12-31(13-9-27)42-32-14-10-30(37)11-15-32/h7-16,22,24,28H,3-6,17-21H2,1-2H3

InChI_3D 1S/C36H37ClN4OS/c1-3-41-24-29(33-22-26(23-38)7-16-34(33)41)6-4-5-19-40-20-17-28(18-21-40)36-39-35(25(2)43-36)27-8-12-31(13-9-27)42-32-14-10-30(37)11-15-32/h7-16,22,24,28H,3-6,17-21H2,1-2H3

AuxInfo 1/0/N:31,30,35,33,34,32,2,3,4,10,11,6,7,8,9,5,25,26,36,27,28,12,1,13,23,14,16,29,17,21,19,20,15,18,22,24,43,37,38,40,39,41,42/E:(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s9;;;s1s2d12;s12;s3d4;d13s15;s5d15;s6d7;s8d9;s10d11;s16;d22;;;;s25;s26;s24s25s26;s23;;s17;s32;s33;s31;s34;t1;s22d24;s13s18s35;s27s28s36;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;/rC:-.8653,-.5013,0;0,1.0058,0;1.4344,-9.9056,0;2.3552,-11.3761,0;.868,1.5138,0;.5825,-10.4391,0;1.5032,-11.9096,0;-1.787,-10.9043,0;-2.6001,-12.437,0;-2.6749,-10.4332,0;-3.4881,-11.9659,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;2.3165,-10.3768,0;2.6938,-.3125,0;1.736,1.0058,0;.6126,-11.4438,0;-1.7541,-11.9038,0;-3.53,-10.9616,0;3.1641,-9.8461,0;4.0921,-10.2187,0;4.2057,-8.6031,0;5.5311,-6.2387,0;3.881,-6.7748,0;5.2206,-5.2827,0;3.5705,-5.8187,0;4.8598,-6.9799,0;4.3333,-11.1892,0;3.3118,3.219,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;3.0028,2.268,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;3.2343,-8.8472,0;2.6938,1.3169,0;4.2387,-5.0679,0;-.8707,-12.3725,0;4.738,-9.4549,0;-4.4134,-10.493,0;-.4337,1.2545,0;1.4173,-9.4059,0;2.7972,-11.6098,0;.868,2.0138,0;.1415,-10.2034,0;1.5226,-12.4092,0;-1.3628,-10.6396,0;-2.5815,-12.9366,0;-2.6914,-9.9335,0;-3.9111,-12.2325,0;.8677,-.9978,0;3.7858,.5023,0;5.8382,-6.6333,0;5.9729,-6.0044,0;3.386,-6.8448,0;3.8645,-7.2745,0;5.7158,-5.2141,0;5.24,-4.7831,0;3.2611,-5.4259,0;3.1294,-6.0543,0;5.2836,-7.2453,0;3.848,-11.3097,0;4.8185,-11.0686,0;4.4538,-11.6744,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4541,-4.2713,0;4.4052,-3.9623,0;

Duplicates CHEMBL5196372_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196372_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196372_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196372_p0.sdf

Formula	C₃₆H₃₇ClN₄OS
MW	609.23
InChIKey	RGMQTGAIHQQMRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	10
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	8.97
logP	9.55068
PSA	82.32
MR	182.928
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.25856
PM7_Total_Energy_ev	-6403.53359
PM7_Electronic_Energy_ev	-68441.5783
PM7_Dipole_Debye	10.70425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	593.55
PM7_COSMO_Volue_cubic_ang	767.01
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	2.656761657535992
OPENEYE_Name	3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-thiazol-2-yl]-1-piperidyl]butyl]-1-ethyl-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(cn2CC)CCCCN3CCC(CC3)c4nc(c(s4)C)c5ccc(cc5)Oc6ccc(cc6)Cl
Canonical_SMILES	N#Cc1ccc2c(c1)c(CCCCN1CCC(CC1)c1sc(c(n1)c1ccc(cc1)Oc1ccc(cc1)Cl)C)cn2CC
InChI	1/C36H37ClN4OS/c1-3-41-24-29(33-22-26(23-38)7-16-34(33)41)6-4-5-19-40-20-17-28(18-21-40)36-39-35(25(2)43-36)27-8-12-31(13-9-27)42-32-14-10-30(37)11-15-32/h7-16,22,24,28H,3-6,17-21H2,1-2H3
InChI_3D	1S/C36H37ClN4OS/c1-3-41-24-29(33-22-26(23-38)7-16-34(33)41)6-4-5-19-40-20-17-28(18-21-40)36-39-35(25(2)43-36)27-8-12-31(13-9-27)42-32-14-10-30(37)11-15-32/h7-16,22,24,28H,3-6,17-21H2,1-2H3
AuxInfo	1/0/N:31,30,35,33,34,32,2,3,4,10,11,6,7,8,9,5,25,26,36,27,28,12,1,13,23,14,16,29,17,21,19,20,15,18,22,24,43,37,38,40,39,41,42/E:(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s9;;;s1s2d12;s12;s3d4;d13s15;s5d15;s6d7;s8d9;s10d11;s16;d22;;;;s25;s26;s24s25s26;s23;;s17;s32;s33;s31;s34;t1;s22d24;s13s18s35;s27s28s36;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;/rC:-.8653,-.5013,0;0,1.0058,0;1.4344,-9.9056,0;2.3552,-11.3761,0;.868,1.5138,0;.5825,-10.4391,0;1.5032,-11.9096,0;-1.787,-10.9043,0;-2.6001,-12.437,0;-2.6749,-10.4332,0;-3.4881,-11.9659,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;2.3165,-10.3768,0;2.6938,-.3125,0;1.736,1.0058,0;.6126,-11.4438,0;-1.7541,-11.9038,0;-3.53,-10.9616,0;3.1641,-9.8461,0;4.0921,-10.2187,0;4.2057,-8.6031,0;5.5311,-6.2387,0;3.881,-6.7748,0;5.2206,-5.2827,0;3.5705,-5.8187,0;4.8598,-6.9799,0;4.3333,-11.1892,0;3.3118,3.219,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;3.0028,2.268,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;3.2343,-8.8472,0;2.6938,1.3169,0;4.2387,-5.0679,0;-.8707,-12.3725,0;4.738,-9.4549,0;-4.4134,-10.493,0;-.4337,1.2545,0;1.4173,-9.4059,0;2.7972,-11.6098,0;.868,2.0138,0;.1415,-10.2034,0;1.5226,-12.4092,0;-1.3628,-10.6396,0;-2.5815,-12.9366,0;-2.6914,-9.9335,0;-3.9111,-12.2325,0;.8677,-.9978,0;3.7858,.5023,0;5.8382,-6.6333,0;5.9729,-6.0044,0;3.386,-6.8448,0;3.8645,-7.2745,0;5.7158,-5.2141,0;5.24,-4.7831,0;3.2611,-5.4259,0;3.1294,-6.0543,0;5.2836,-7.2453,0;3.848,-11.3097,0;4.8185,-11.0686,0;4.4538,-11.6744,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4541,-4.2713,0;4.4052,-3.9623,0;
Duplicates	CHEMBL5196372_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196372_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196372_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196372_p0.sdf