CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112285_p7 (13454)

Formula C₂₅H₂₇N₂O₃S

MW 435.56

InChIKey CMWBLLNCCOJNKD-MFNQZPHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.87

logP 4.2251

PSA 61.12

MR 125.528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.73764

PM7_Total_Energy_ev -4862.52432

PM7_Electronic_Energy_ev -47216.68818

PM7_Dipole_Debye 15.58744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.169

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 379.21

PM7_COSMO_Volue_cubic_ang 547.58

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 11.169

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -7.4985

PM7_Electronigativity_ev 7.4985

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 7.6593791377196565

OPENEYE_Name (~{R})-2-[1-(benzenesulfonyl)-5-methoxy-indol-3-yl]ethyl-benzyl-methyl-ammonium

SMILES c1ccc(cc1)C[NH+](C)CCc2cn(c3c2cc(cc3)OC)S(=O)(=O)c4ccccc4

Canonical_SMILES COc1ccc2c(c1)c(CC[N@H+](Cc1ccccc1)C)cn2S(=O)(=O)c1ccccc1

InChI 1/C25H26N2O3S/c1-26(18-20-9-5-3-6-10-20)16-15-21-19-27(25-14-13-22(30-2)17-24(21)25)31(28,29)23-11-7-4-8-12-23/h3-14,17,19H,15-16,18H2,1-2H3/p+1/fC25H27N2O3S/h26H/q+1

InChI_3D 1S/C25H26N2O3S/c1-26(18-20-9-5-3-6-10-20)16-15-21-19-27(25-14-13-22(30-2)17-24(21)25)31(28,29)23-11-7-4-8-12-23/h3-14,17,19H,15-16,18H2,1-2H3/p+1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,11,12,10,9,23,25,13,24,14,16,17,19,20,15,18,27,26,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(28,29)/F:m/E:m/CRV:31.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;d9;s5;d6;;;s13;d7s8;d14s15;s9d15;s10d13;d11s12;;;s17;s16;s23;s14s18;s21s24s25;;;s19s22;s20s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:4.8598,-6.9799,0;3.933,5.131,0;3.881,-6.7748,0;5.5311,-6.2387,0;4.6044,4.3898,0;2.9543,4.9259,0;3.5705,-5.8187,0;5.2206,-5.2827,0;.868,1.5138,0;0,1.0058,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;4.2387,-5.0679,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;4.5718,-2.8567,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.9297,-4.1168,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;3.9539,1.959,0;2.0517,2.577,0;-.8653,-.5013,0;3.0028,2.268,0;5.0143,-7.4554,0;4.0875,5.6066,0;3.547,-7.1468,0;6.0201,-6.3434,0;5.0933,4.4945,0;2.6202,5.298,0;3.0811,-5.7162,0;5.5563,-4.9121,0;.868,2.0138,0;-.4337,1.2545,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.7858,.5023,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.4541,-4.2713,0;4.4052,-3.9623,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.1452,-3.3202,0;

Duplicates CHEMBL112285_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112285_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112285_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112285_p7.sdf

Formula	C₂₅H₂₇N₂O₃S
MW	435.56
InChIKey	CMWBLLNCCOJNKD-MFNQZPHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.87
logP	4.2251
PSA	61.12
MR	125.528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.73764
PM7_Total_Energy_ev	-4862.52432
PM7_Electronic_Energy_ev	-47216.68818
PM7_Dipole_Debye	15.58744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.169
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	379.21
PM7_COSMO_Volue_cubic_ang	547.58
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	11.169
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-7.4985
PM7_Electronigativity_ev	7.4985
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	7.6593791377196565
OPENEYE_Name	(~{R})-2-[1-(benzenesulfonyl)-5-methoxy-indol-3-yl]ethyl-benzyl-methyl-ammonium
SMILES	c1ccc(cc1)C[NH+](C)CCc2cn(c3c2cc(cc3)OC)S(=O)(=O)c4ccccc4
Canonical_SMILES	COc1ccc2c(c1)c(CC[N@H+](Cc1ccccc1)C)cn2S(=O)(=O)c1ccccc1
InChI	1/C25H26N2O3S/c1-26(18-20-9-5-3-6-10-20)16-15-21-19-27(25-14-13-22(30-2)17-24(21)25)31(28,29)23-11-7-4-8-12-23/h3-14,17,19H,15-16,18H2,1-2H3/p+1/fC25H27N2O3S/h26H/q+1
InChI_3D	1S/C25H26N2O3S/c1-26(18-20-9-5-3-6-10-20)16-15-21-19-27(25-14-13-22(30-2)17-24(21)25)31(28,29)23-11-7-4-8-12-23/h3-14,17,19H,15-16,18H2,1-2H3/p+1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,11,12,10,9,23,25,13,24,14,16,17,19,20,15,18,27,26,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(28,29)/F:m/E:m/CRV:31.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;d9;s5;d6;;;s13;d7s8;d14s15;s9d15;s10d13;d11s12;;;s17;s16;s23;s14s18;s21s24s25;;;s19s22;s20s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:4.8598,-6.9799,0;3.933,5.131,0;3.881,-6.7748,0;5.5311,-6.2387,0;4.6044,4.3898,0;2.9543,4.9259,0;3.5705,-5.8187,0;5.2206,-5.2827,0;.868,1.5138,0;0,1.0058,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;4.2387,-5.0679,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;4.5718,-2.8567,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.9297,-4.1168,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;3.9539,1.959,0;2.0517,2.577,0;-.8653,-.5013,0;3.0028,2.268,0;5.0143,-7.4554,0;4.0875,5.6066,0;3.547,-7.1468,0;6.0201,-6.3434,0;5.0933,4.4945,0;2.6202,5.298,0;3.0811,-5.7162,0;5.5563,-4.9121,0;.868,2.0138,0;-.4337,1.2545,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.7858,.5023,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.4541,-4.2713,0;4.4052,-3.9623,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.1452,-3.3202,0;
Duplicates	CHEMBL112285_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112285_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112285_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112285_p7.sdf