CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196372_p7 (2539153)

Formula C₃₆H₃₈ClN₄OS

MW 610.24

InChIKey RGMQTGAIHQQMRX-IJINMCBMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 10

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 8.97

logP 9.76488

PSA 83.52

MR 183.891

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.26264

PM7_Total_Energy_ev -6411.25806

PM7_Electronic_Energy_ev -73565.5426

PM7_Dipole_Debye 24.39318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.696

PM7_LUMO_Energy_ev -3.314

PM7_COSMO_Area_square_ang 538.45

PM7_COSMO_Volue_cubic_ang 763.55

PM7_Electron_Affinity_ev 3.314

PM7_Ionization_Energy_ev 10.696

PM7_Energy_Gap_ev 7.382

PM7_Global_Hardness_ev 3.691

PM7_Global_Softness_ev 0.270929287455974

PM7_Chemical_Potential_ev -7.005

PM7_Electronigativity_ev 7.005

PM7_Back_Donation_Energy_ev -0.92275

PM7_Electrophilicity_ev 6.647253454348415

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

SMILES C(#N)c1ccc2c(c1)c(cn2CC)CCCC[NH+]3CCC(CC3)c4nc(c(s4)C)c5ccc(cc5)Oc6ccc(cc6)Cl

Canonical_SMILES N#Cc1ccc2c(c1)c(CCCC[N@@H+]1CC[C@H](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/p+1/fC36H38ClN4OS/h40H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:-.8653,-.5013,0;0,1.0058,0;2.9528,-12.0837,0;4.6013,-12.6248,0;.868,1.5138,0;2.6393,-13.0388,0;4.2878,-13.5799,0;1.116,-14.9123,0;1.4716,-16.6105,0;.1321,-15.1184,0;.4878,-16.8165,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;3.9322,-11.8816,0;2.6938,-.3125,0;1.736,1.0058,0;3.3052,-13.7917,0;1.7807,-15.6594,0;-.187,-16.0715,0;4.244,-10.9314,0;5.1956,-10.624,0;4.2493,-9.3096,0;3.0971,-6.8562,0;4.7045,-7.5093,0;3.4756,-5.9249,0;5.0829,-6.5781,0;3.7135,-7.6437,0;6.0019,-11.2156,0;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;3.6589,-10.1187,0;2.6938,1.3169,0;4.4704,-5.7812,0;2.7595,-15.4544,0;5.2034,-9.6238,0;-1.1657,-16.2765,0;-.4337,1.2545,0;2.6199,-11.7107,0;5.0905,-12.5216,0;.868,2.0138,0;2.1497,-13.1398,0;4.6224,-13.9514,0;1.2726,-14.4375,0;1.8056,-16.9826,0;-.2002,-14.7448,0;.3333,-17.2921,0;.8677,-.9978,0;3.7858,.5023,0;2.7625,-7.2277,0;2.6734,-6.5908,0;5.1932,-7.6148,0;4.6851,-8.009,0;2.9865,-5.8209,0;3.4921,-5.4252,0;5.4197,-6.2085,0;5.5059,-6.8447,0;3.2718,-7.8779,0;5.7061,-11.6187,0;6.2977,-10.8124,0;6.405,-11.5113,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;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;4.9128,-5.5482,0;

Duplicates CHEMBL5196372_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196372_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196372_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196372_p7.sdf

Formula	C₃₆H₃₈ClN₄OS
MW	610.24
InChIKey	RGMQTGAIHQQMRX-IJINMCBMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	10
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	8.97
logP	9.76488
PSA	83.52
MR	183.891
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.26264
PM7_Total_Energy_ev	-6411.25806
PM7_Electronic_Energy_ev	-73565.5426
PM7_Dipole_Debye	24.39318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.696
PM7_LUMO_Energy_ev	-3.314
PM7_COSMO_Area_square_ang	538.45
PM7_COSMO_Volue_cubic_ang	763.55
PM7_Electron_Affinity_ev	3.314
PM7_Ionization_Energy_ev	10.696
PM7_Energy_Gap_ev	7.382
PM7_Global_Hardness_ev	3.691
PM7_Global_Softness_ev	0.270929287455974
PM7_Chemical_Potential_ev	-7.005
PM7_Electronigativity_ev	7.005
PM7_Back_Donation_Energy_ev	-0.92275
PM7_Electrophilicity_ev	6.647253454348415
OPENEYE_Name	3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-thiazol-2-yl]piperidin-1-ium-1-yl]butyl]-1-ethyl-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(cn2CC)CCCC[NH+]3CCC(CC3)c4nc(c(s4)C)c5ccc(cc5)Oc6ccc(cc6)Cl
Canonical_SMILES	N#Cc1ccc2c(c1)c(CCCC[N@@H+]1CC[C@H](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/p+1/fC36H38ClN4OS/h40H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:-.8653,-.5013,0;0,1.0058,0;2.9528,-12.0837,0;4.6013,-12.6248,0;.868,1.5138,0;2.6393,-13.0388,0;4.2878,-13.5799,0;1.116,-14.9123,0;1.4716,-16.6105,0;.1321,-15.1184,0;.4878,-16.8165,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;3.9322,-11.8816,0;2.6938,-.3125,0;1.736,1.0058,0;3.3052,-13.7917,0;1.7807,-15.6594,0;-.187,-16.0715,0;4.244,-10.9314,0;5.1956,-10.624,0;4.2493,-9.3096,0;3.0971,-6.8562,0;4.7045,-7.5093,0;3.4756,-5.9249,0;5.0829,-6.5781,0;3.7135,-7.6437,0;6.0019,-11.2156,0;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;3.6589,-10.1187,0;2.6938,1.3169,0;4.4704,-5.7812,0;2.7595,-15.4544,0;5.2034,-9.6238,0;-1.1657,-16.2765,0;-.4337,1.2545,0;2.6199,-11.7107,0;5.0905,-12.5216,0;.868,2.0138,0;2.1497,-13.1398,0;4.6224,-13.9514,0;1.2726,-14.4375,0;1.8056,-16.9826,0;-.2002,-14.7448,0;.3333,-17.2921,0;.8677,-.9978,0;3.7858,.5023,0;2.7625,-7.2277,0;2.6734,-6.5908,0;5.1932,-7.6148,0;4.6851,-8.009,0;2.9865,-5.8209,0;3.4921,-5.4252,0;5.4197,-6.2085,0;5.5059,-6.8447,0;3.2718,-7.8779,0;5.7061,-11.6187,0;6.2977,-10.8124,0;6.405,-11.5113,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;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;4.9128,-5.5482,0;
Duplicates	CHEMBL5196372_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196372_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196372_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196372_p7.sdf