CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101465 (1543)

Formula C₂₆H₂₃ClN₂O₄S

MW 494.99

InChIKey GRRMWBDVTRJFNS-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 5.8371

PSA 95.95

MR 135.142

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.50256

PM7_Total_Energy_ev -5500.53989

PM7_Electronic_Energy_ev -50605.49884

PM7_Dipole_Debye 6.19147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 443.94

PM7_COSMO_Volue_cubic_ang 554.39

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 3.1463462671905695

OPENEYE_Name 2-[[4-(13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-piperidyl]sulfonyl]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)S(=O)(=O)N2CCC(=C3c4ccc(cc4CCc5c3nccc5)Cl)CC2

Canonical_SMILES Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)S(=O)(=O)c2ccccc2C(=O)O)nccc1

InChI 1/C26H23ClN2O4S/c27-20-9-10-21-19(16-20)8-7-18-4-3-13-28-25(18)24(21)17-11-14-29(15-12-17)34(32,33)23-6-2-1-5-22(23)26(30)31/h1-6,9-10,13,16H,7-8,11-12,14-15H2,(H,30,31)/f/h30H

InChI_3D 1S/C26H23ClN2O4S/c27-20-9-10-21-19(16-20)8-7-18-4-3-13-28-25(18)24(21)17-11-14-29(15-12-17)34(32,33)23-6-2-1-5-22(23)26(30)31/h1-6,9-10,13,16H,7-8,11-12,14-15H2,(H,30,31)

AuxInfo 1/1/N:1,2,3,6,5,7,21,22,8,4,23,24,10,25,26,9,19,13,14,16,11,12,15,18,17,20,34,27,28,29,32,30,31,33/E:(11,12)(14,15)(30,31)(32,33)/F:1,2,3,6,5,7,21,22,8,4,23,24,10,25,26,9,19,13,14,16,11,12,15,18,17,20,34,27,28,32,29,30,31,33/E:(11,12)(14,15)(32,33)/CRV:34.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;d4;;s3;s4;d5;s6;s9d11;d7s12;s8d9;d13;s11s17;d18;s12;s13;s14s21;s19;s19;s23;s24;d10s17;s25s26;d20;;;s20;s15s28d30d31;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:2.8787,-8.7861,0;2.009,-8.2924,0;;4.4941,-1.2472,0;3.744,-8.2848,0;.7377,.6898,0;2.0046,-7.2872,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;3.7396,-7.2796,0;1.6999,.3997,0;3.962,.4062,0;2.8699,-6.7757,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;5.2539,-6.4025,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;1.2003,-1.2778,0;2.8611,-4.7758,0;6.1206,-6.9012,0;1.8655,-5.7801,0;3.8655,-5.7714,0;5.2524,-5.4025,0;2.8655,-5.7758,0;6.6129,.3497,0;2.8809,-9.2861,0;1.5775,-8.545,0;-.4785,.1449,0;4.3889,-1.736,0;4.1777,-8.5336,0;.6239,1.1767,0;1.5698,-7.0404,0;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;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;5.6851,-5.1518,0;

Duplicates CHEMBL101465

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101465.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101465.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101465.sdf

Formula	C₂₆H₂₃ClN₂O₄S
MW	494.99
InChIKey	GRRMWBDVTRJFNS-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	5.8371
PSA	95.95
MR	135.142
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.50256
PM7_Total_Energy_ev	-5500.53989
PM7_Electronic_Energy_ev	-50605.49884
PM7_Dipole_Debye	6.19147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	443.94
PM7_COSMO_Volue_cubic_ang	554.39
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	3.1463462671905695
OPENEYE_Name	2-[[4-(13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-piperidyl]sulfonyl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)S(=O)(=O)N2CCC(=C3c4ccc(cc4CCc5c3nccc5)Cl)CC2
Canonical_SMILES	Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)S(=O)(=O)c2ccccc2C(=O)O)nccc1
InChI	1/C26H23ClN2O4S/c27-20-9-10-21-19(16-20)8-7-18-4-3-13-28-25(18)24(21)17-11-14-29(15-12-17)34(32,33)23-6-2-1-5-22(23)26(30)31/h1-6,9-10,13,16H,7-8,11-12,14-15H2,(H,30,31)/f/h30H
InChI_3D	1S/C26H23ClN2O4S/c27-20-9-10-21-19(16-20)8-7-18-4-3-13-28-25(18)24(21)17-11-14-29(15-12-17)34(32,33)23-6-2-1-5-22(23)26(30)31/h1-6,9-10,13,16H,7-8,11-12,14-15H2,(H,30,31)
AuxInfo	1/1/N:1,2,3,6,5,7,21,22,8,4,23,24,10,25,26,9,19,13,14,16,11,12,15,18,17,20,34,27,28,29,32,30,31,33/E:(11,12)(14,15)(30,31)(32,33)/F:1,2,3,6,5,7,21,22,8,4,23,24,10,25,26,9,19,13,14,16,11,12,15,18,17,20,34,27,28,32,29,30,31,33/E:(11,12)(14,15)(32,33)/CRV:34.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;d4;;s3;s4;d5;s6;s9d11;d7s12;s8d9;d13;s11s17;d18;s12;s13;s14s21;s19;s19;s23;s24;d10s17;s25s26;d20;;;s20;s15s28d30d31;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:2.8787,-8.7861,0;2.009,-8.2924,0;;4.4941,-1.2472,0;3.744,-8.2848,0;.7377,.6898,0;2.0046,-7.2872,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;3.7396,-7.2796,0;1.6999,.3997,0;3.962,.4062,0;2.8699,-6.7757,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;5.2539,-6.4025,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;1.2003,-1.2778,0;2.8611,-4.7758,0;6.1206,-6.9012,0;1.8655,-5.7801,0;3.8655,-5.7714,0;5.2524,-5.4025,0;2.8655,-5.7758,0;6.6129,.3497,0;2.8809,-9.2861,0;1.5775,-8.545,0;-.4785,.1449,0;4.3889,-1.736,0;4.1777,-8.5336,0;.6239,1.1767,0;1.5698,-7.0404,0;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;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;5.6851,-5.1518,0;
Duplicates	CHEMBL101465
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101465.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101465.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101465.sdf