CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100316 (337)

Formula C₂₄H₃₃NO₄S

MW 431.59

InChIKey ZIHDCWGBLPZTRG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 5.8674

PSA 88.69

MR 122.735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.08073

PM7_Total_Energy_ev -4938.31602

PM7_Electronic_Energy_ev -45703.71011

PM7_Dipole_Debye 5.5462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 431.9

PM7_COSMO_Volue_cubic_ang 567.08

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -5.271

PM7_Electronigativity_ev 5.271

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 3.497412009063444

OPENEYE_Name (2~{R})-~{N}-[(1~{S})-1-formyl-3-methyl-butyl]-4-methyl-2-[2-(2-naphthylsulfonyl)ethyl]pentanamide

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)CCC(C(=O)NC(C=O)CC(C)C)CC(C)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@H](CC(C)C)CCS(=O)(=O)c1ccc2c(c1)cccc2)CC(C)C

InChI 1/C24H33NO4S/c1-17(2)13-21(24(27)25-22(16-26)14-18(3)4)11-12-30(28,29)23-10-9-19-7-5-6-8-20(19)15-23/h5-10,15-18,21-22H,11-14H2,1-4H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H33NO4S/c1-17(2)13-21(24(27)25-22(16-26)14-18(3)4)11-12-30(28,29)23-10-9-19-7-5-6-8-20(19)15-23/h5-10,15-18,21-22H,11-14H2,1-4H3,(H,25,27)/t21-,22-/m0/s1

AuxInfo 1/1/N:15,16,13,14,1,2,3,4,5,6,17,20,19,18,7,11,24,23,8,9,22,21,10,12,25,26,27,28,29,30/E:(1,2)(3,4)(28,29)/F:m/E:m/CRV:30.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;;;;;;s17;s11s18;s12s17s19;s13s14s18;s15s16s19;s12s21;d11;d12;;;s10s20d28d29;s1;s2;s3;s4;s5;s6;s7;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;8.3037,.9111,0;7.4373,2.1429,0;6.2062,-1.4555,0;4.8401,-1.0898,0;8.1686,4.8752,0;9.5347,4.5095,0;6.0712,2.5086,0;6.5719,-.0893,0;7.803,3.5091,0;5.2053,2.0084,0;7.4378,.4109,0;6.9371,3.0088,0;5.706,-.5896,0;8.6688,4.0093,0;6.9375,1.2768,0;9.1698,.4114,0;8.4373,2.1432,0;3.8392,2.374,0;4.8396,.6422,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;8.3035,1.4111,0;6.6392,-1.2053,0;5.7733,-1.7056,0;6.4563,-1.8884,0;4.59,-.6569,0;5.0902,-1.5228,0;4.4071,-1.3399,0;7.7357,4.6251,0;8.6016,5.1253,0;7.9185,5.3081,0;9.2846,4.9425,0;9.7849,4.0766,0;9.9677,4.7597,0;5.8211,2.9415,0;6.3213,2.0757,0;6.822,-.5223,0;6.3218,.3436,0;7.5528,3.942,0;8.0531,3.0761,0;5.4554,1.5754,0;4.9552,2.4413,0;7.6879,-.0221,0;6.6869,3.4418,0;5.4559,-.1566,0;8.919,3.5764,0;6.4375,1.2766,0;

Duplicates CHEMBL100316;CHEMBL316721

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100316.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100316.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100316.sdf

Formula	C₂₄H₃₃NO₄S
MW	431.59
InChIKey	ZIHDCWGBLPZTRG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	5.8674
PSA	88.69
MR	122.735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.08073
PM7_Total_Energy_ev	-4938.31602
PM7_Electronic_Energy_ev	-45703.71011
PM7_Dipole_Debye	5.5462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	431.9
PM7_COSMO_Volue_cubic_ang	567.08
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-5.271
PM7_Electronigativity_ev	5.271
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	3.497412009063444
OPENEYE_Name	(2~{R})-~{N}-[(1~{S})-1-formyl-3-methyl-butyl]-4-methyl-2-[2-(2-naphthylsulfonyl)ethyl]pentanamide
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)CCC(C(=O)NC(C=O)CC(C)C)CC(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H](CC(C)C)CCS(=O)(=O)c1ccc2c(c1)cccc2)CC(C)C
InChI	1/C24H33NO4S/c1-17(2)13-21(24(27)25-22(16-26)14-18(3)4)11-12-30(28,29)23-10-9-19-7-5-6-8-20(19)15-23/h5-10,15-18,21-22H,11-14H2,1-4H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H33NO4S/c1-17(2)13-21(24(27)25-22(16-26)14-18(3)4)11-12-30(28,29)23-10-9-19-7-5-6-8-20(19)15-23/h5-10,15-18,21-22H,11-14H2,1-4H3,(H,25,27)/t21-,22-/m0/s1
AuxInfo	1/1/N:15,16,13,14,1,2,3,4,5,6,17,20,19,18,7,11,24,23,8,9,22,21,10,12,25,26,27,28,29,30/E:(1,2)(3,4)(28,29)/F:m/E:m/CRV:30.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;;;;;;s17;s11s18;s12s17s19;s13s14s18;s15s16s19;s12s21;d11;d12;;;s10s20d28d29;s1;s2;s3;s4;s5;s6;s7;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;8.3037,.9111,0;7.4373,2.1429,0;6.2062,-1.4555,0;4.8401,-1.0898,0;8.1686,4.8752,0;9.5347,4.5095,0;6.0712,2.5086,0;6.5719,-.0893,0;7.803,3.5091,0;5.2053,2.0084,0;7.4378,.4109,0;6.9371,3.0088,0;5.706,-.5896,0;8.6688,4.0093,0;6.9375,1.2768,0;9.1698,.4114,0;8.4373,2.1432,0;3.8392,2.374,0;4.8396,.6422,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;8.3035,1.4111,0;6.6392,-1.2053,0;5.7733,-1.7056,0;6.4563,-1.8884,0;4.59,-.6569,0;5.0902,-1.5228,0;4.4071,-1.3399,0;7.7357,4.6251,0;8.6016,5.1253,0;7.9185,5.3081,0;9.2846,4.9425,0;9.7849,4.0766,0;9.9677,4.7597,0;5.8211,2.9415,0;6.3213,2.0757,0;6.822,-.5223,0;6.3218,.3436,0;7.5528,3.942,0;8.0531,3.0761,0;5.4554,1.5754,0;4.9552,2.4413,0;7.6879,-.0221,0;6.6869,3.4418,0;5.4559,-.1566,0;8.919,3.5764,0;6.4375,1.2766,0;
Duplicates	CHEMBL100316;CHEMBL316721
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100316.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100316.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100316.sdf