CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100628 (665)

Formula C₂₉H₃₉ClN₂O₂S

MW 515.15

InChIKey QQQRCVXTFHZUFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.01

logP 8.2205

PSA 58.65

MR 152.602

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.83849

PM7_Total_Energy_ev -5495.80331

PM7_Electronic_Energy_ev -52448.72464

PM7_Dipole_Debye 7.3472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 542.51

PM7_COSMO_Volue_cubic_ang 636.22

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 8.754

PM7_Global_Hardness_ev 4.377

PM7_Global_Softness_ev 0.2284669865204478

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.09425

PM7_Electrophilicity_ev 2.710377084761252

OPENEYE_Name 13-chloro-2-(1-decylsulfonyl-4-piperidylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

SMILES c1cc2c(nc1)C(=C3CCN(CC3)S(=O)(=O)CCCCCCCCCC)c4ccc(cc4CC2)Cl

Canonical_SMILES CCCCCCCCCCS(=O)(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1

InChI 1/C29H39ClN2O2S/c1-2-3-4-5-6-7-8-9-21-35(33,34)32-19-16-23(17-20-32)28-27-15-14-26(30)22-25(27)13-12-24-11-10-18-31-29(24)28/h10-11,14-15,18,22H,2-9,12-13,16-17,19-21H2,1H3

InChI_3D 1S/C29H39ClN2O2S/c1-2-3-4-5-6-7-8-9-21-35(33,34)32-19-16-23(17-20-32)28-27-15-14-26(30)22-25(27)13-12-24-11-10-18-31-29(24)28/h10-11,14-15,18,22H,2-9,12-13,16-17,19-21H2,1H3

AuxInfo 1/0/N:20,21,22,23,24,25,26,27,28,1,3,14,15,4,2,16,17,6,18,19,29,5,13,8,9,10,7,12,11,35,30,31,32,33,34/E:(16,17)(19,20)(33,34)/CRV:35.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s5d7;s4d5;d8;s7s11;d12;s8;s9s14;s13;s13;s16;s17;;s20;s21;s22;s23;s24;s25;s26;s27;s28;d6s11;s18s19;;;s29s31d32d33;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;1.987,-3.2667,0;3.722,-3.2591,0;1.9914,-4.2719,0;3.7264,-4.2643,0;2.9094,-15.7757,0;2.905,-14.7757,0;2.9006,-13.7757,0;2.8962,-12.7757,0;2.8918,-11.7757,0;2.8874,-10.7757,0;2.883,-9.7757,0;2.8786,-8.7757,0;2.8743,-7.7757,0;2.8699,-6.7757,0;1.2003,-1.2778,0;2.8611,-4.7758,0;3.8655,-5.7714,0;1.8655,-5.7801,0;2.8655,-5.7758,0;6.6129,.3497,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;1.8148,-2.7973,0;1.4949,-3.3552,0;4.2148,-3.3433,0;3.89,-2.7882,0;1.4988,-4.1862,0;1.8206,-4.7418,0;3.9013,-4.7327,0;4.2182,-4.1743,0;2.4094,-15.7779,0;3.4094,-15.7735,0;2.9115,-16.2757,0;3.405,-14.7735,0;2.405,-14.7779,0;3.4006,-13.7735,0;2.4006,-13.7779,0;3.3962,-12.7735,0;2.3962,-12.7779,0;3.3918,-11.7735,0;2.3918,-11.7779,0;3.3874,-10.7735,0;2.3874,-10.7779,0;3.383,-9.7735,0;2.383,-9.7779,0;3.3786,-8.7735,0;2.3787,-8.7779,0;3.3743,-7.7735,0;2.3743,-7.7779,0;3.3699,-6.7736,0;2.3699,-6.7779,0;

Duplicates CHEMBL100628

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100628.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100628.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100628.sdf

Formula	C₂₉H₃₉ClN₂O₂S
MW	515.15
InChIKey	QQQRCVXTFHZUFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.01
logP	8.2205
PSA	58.65
MR	152.602
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.83849
PM7_Total_Energy_ev	-5495.80331
PM7_Electronic_Energy_ev	-52448.72464
PM7_Dipole_Debye	7.3472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	542.51
PM7_COSMO_Volue_cubic_ang	636.22
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	8.754
PM7_Global_Hardness_ev	4.377
PM7_Global_Softness_ev	0.2284669865204478
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.09425
PM7_Electrophilicity_ev	2.710377084761252
OPENEYE_Name	13-chloro-2-(1-decylsulfonyl-4-piperidylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILES	c1cc2c(nc1)C(=C3CCN(CC3)S(=O)(=O)CCCCCCCCCC)c4ccc(cc4CC2)Cl
Canonical_SMILES	CCCCCCCCCCS(=O)(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1
InChI	1/C29H39ClN2O2S/c1-2-3-4-5-6-7-8-9-21-35(33,34)32-19-16-23(17-20-32)28-27-15-14-26(30)22-25(27)13-12-24-11-10-18-31-29(24)28/h10-11,14-15,18,22H,2-9,12-13,16-17,19-21H2,1H3
InChI_3D	1S/C29H39ClN2O2S/c1-2-3-4-5-6-7-8-9-21-35(33,34)32-19-16-23(17-20-32)28-27-15-14-26(30)22-25(27)13-12-24-11-10-18-31-29(24)28/h10-11,14-15,18,22H,2-9,12-13,16-17,19-21H2,1H3
AuxInfo	1/0/N:20,21,22,23,24,25,26,27,28,1,3,14,15,4,2,16,17,6,18,19,29,5,13,8,9,10,7,12,11,35,30,31,32,33,34/E:(16,17)(19,20)(33,34)/CRV:35.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s5d7;s4d5;d8;s7s11;d12;s8;s9s14;s13;s13;s16;s17;;s20;s21;s22;s23;s24;s25;s26;s27;s28;d6s11;s18s19;;;s29s31d32d33;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;1.987,-3.2667,0;3.722,-3.2591,0;1.9914,-4.2719,0;3.7264,-4.2643,0;2.9094,-15.7757,0;2.905,-14.7757,0;2.9006,-13.7757,0;2.8962,-12.7757,0;2.8918,-11.7757,0;2.8874,-10.7757,0;2.883,-9.7757,0;2.8786,-8.7757,0;2.8743,-7.7757,0;2.8699,-6.7757,0;1.2003,-1.2778,0;2.8611,-4.7758,0;3.8655,-5.7714,0;1.8655,-5.7801,0;2.8655,-5.7758,0;6.6129,.3497,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;1.8148,-2.7973,0;1.4949,-3.3552,0;4.2148,-3.3433,0;3.89,-2.7882,0;1.4988,-4.1862,0;1.8206,-4.7418,0;3.9013,-4.7327,0;4.2182,-4.1743,0;2.4094,-15.7779,0;3.4094,-15.7735,0;2.9115,-16.2757,0;3.405,-14.7735,0;2.405,-14.7779,0;3.4006,-13.7735,0;2.4006,-13.7779,0;3.3962,-12.7735,0;2.3962,-12.7779,0;3.3918,-11.7735,0;2.3918,-11.7779,0;3.3874,-10.7735,0;2.3874,-10.7779,0;3.383,-9.7735,0;2.383,-9.7779,0;3.3786,-8.7735,0;2.3787,-8.7779,0;3.3743,-7.7735,0;2.3743,-7.7779,0;3.3699,-6.7736,0;2.3699,-6.7779,0;
Duplicates	CHEMBL100628
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100628.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100628.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100628.sdf