CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191145 (105006)

Formula C₂₁H₃₅NO₄S

MW 397.57

InChIKey UPGGGACSUDOHOT-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 5.8908

PSA 84.15

MR 112.576

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.44636

PM7_Total_Energy_ev -4595.33751

PM7_Electronic_Energy_ev -41593.36558

PM7_Dipole_Debye 5.06409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.448

PM7_LUMO_Energy_ev 0.734

PM7_COSMO_Area_square_ang 412.35

PM7_COSMO_Volue_cubic_ang 525.89

PM7_Electron_Affinity_ev -0.734

PM7_Ionization_Energy_ev 9.448

PM7_Energy_Gap_ev 10.182

PM7_Global_Hardness_ev 5.091

PM7_Global_Softness_ev 0.19642506383814576

PM7_Chemical_Potential_ev -4.357

PM7_Electronigativity_ev 4.357

PM7_Back_Donation_Energy_ev -1.27275

PM7_Electrophilicity_ev 1.864412590846592

OPENEYE_Name (5~{Z},8~{Z},11~{Z})-~{N}-methylsulfonyl-13-[(2~{S},3~{R})-3-pentyloxiran-2-yl]trideca-5,8,11-trienamide

SMILES C(=CCC=CCCCC(=O)NS(=O)(=O)C)CC=CCC1C(O1)CCCCC

Canonical_SMILES CCCCC[C@H]1O[C@H]1C/C=CC/C=CC/C=CCCCC(=O)NS(=O)(=O)C

InChI 1/C21H35NO4S/c1-3-4-13-16-19-20(26-19)17-14-11-9-7-5-6-8-10-12-15-18-21(23)22-27(2,24)25/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H35NO4S/c1-3-4-13-16-19-20(26-19)17-14-11-9-7-5-6-8-10-12-15-18-21(23)22-27(2,24)25/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3,(H,22,23)/b7-5-,10-8-,14-11-/t19-,20+/m1/s1

AuxInfo 1/1/N:10,11,18,21,2,13,1,4,12,6,3,15,20,5,19,17,14,16,9,8,7,22,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:27.6/rA:62cCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s8;;;s1s3;s2s4;s5s8;s6;s7;s9;s10;s15s16;s17;s18s20;s7;d7;;;s8s9;s11s22d24d25;s1;s2;s3;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:-1.7627,-5.0205,0;-2.7023,-5.3629,0;-1.4161,-3.0508,0;-3.0489,-7.3326,0;-.4766,-2.7084,0;-3.9884,-7.675,0;-4.6816,-11.6144,0;;1,0,0;5.6997,1.7067,0;-4.2619,-14.2267,0;-1.5894,-4.0356,0;-2.8756,-6.3477,0;-.3033,-1.7235,0;-4.1617,-8.6598,0;-4.5083,-10.6296,0;1.9399,.3413,0;4.7598,1.3654,0;-4.335,-9.6447,0;2.8799,.6827,0;3.8198,1.024,0;-3.9153,-12.257,0;-5.6212,-11.9568,0;-5.0735,-13.0685,0;-3.1037,-13.4151,0;.5,.8682,0;-4.0886,-13.2418,0;-1.3796,-5.3418,0;-3.0854,-5.0416,0;-1.7993,-2.7295,0;-2.6657,-7.6539,0;-.0934,-3.0296,0;-4.3716,-7.3537,0;-.47,.1707,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-3.7695,-14.3133,0;-4.7543,-14.14,0;-4.3485,-14.7191,0;-2.0818,-3.949,0;-1.097,-4.1223,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;-.7957,-1.6369,0;.1892,-1.8102,0;-3.6693,-8.7465,0;-4.6542,-8.5732,0;-5.0007,-10.5429,0;-4.0159,-10.7162,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-3.8426,-9.7313,0;-4.8274,-9.5581,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-3.4455,-12.0858,0;

Duplicates ChEBI191145

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191145.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191145.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191145.sdf

Formula	C₂₁H₃₅NO₄S
MW	397.57
InChIKey	UPGGGACSUDOHOT-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	5.8908
PSA	84.15
MR	112.576
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.44636
PM7_Total_Energy_ev	-4595.33751
PM7_Electronic_Energy_ev	-41593.36558
PM7_Dipole_Debye	5.06409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.448
PM7_LUMO_Energy_ev	0.734
PM7_COSMO_Area_square_ang	412.35
PM7_COSMO_Volue_cubic_ang	525.89
PM7_Electron_Affinity_ev	-0.734
PM7_Ionization_Energy_ev	9.448
PM7_Energy_Gap_ev	10.182
PM7_Global_Hardness_ev	5.091
PM7_Global_Softness_ev	0.19642506383814576
PM7_Chemical_Potential_ev	-4.357
PM7_Electronigativity_ev	4.357
PM7_Back_Donation_Energy_ev	-1.27275
PM7_Electrophilicity_ev	1.864412590846592
OPENEYE_Name	(5~{Z},8~{Z},11~{Z})-~{N}-methylsulfonyl-13-[(2~{S},3~{R})-3-pentyloxiran-2-yl]trideca-5,8,11-trienamide
SMILES	C(=CCC=CCCCC(=O)NS(=O)(=O)C)CC=CCC1C(O1)CCCCC
Canonical_SMILES	CCCCC[C@H]1O[C@H]1C/C=CC/C=CC/C=CCCCC(=O)NS(=O)(=O)C
InChI	1/C21H35NO4S/c1-3-4-13-16-19-20(26-19)17-14-11-9-7-5-6-8-10-12-15-18-21(23)22-27(2,24)25/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H35NO4S/c1-3-4-13-16-19-20(26-19)17-14-11-9-7-5-6-8-10-12-15-18-21(23)22-27(2,24)25/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3,(H,22,23)/b7-5-,10-8-,14-11-/t19-,20+/m1/s1
AuxInfo	1/1/N:10,11,18,21,2,13,1,4,12,6,3,15,20,5,19,17,14,16,9,8,7,22,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:27.6/rA:62cCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s8;;;s1s3;s2s4;s5s8;s6;s7;s9;s10;s15s16;s17;s18s20;s7;d7;;;s8s9;s11s22d24d25;s1;s2;s3;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:-1.7627,-5.0205,0;-2.7023,-5.3629,0;-1.4161,-3.0508,0;-3.0489,-7.3326,0;-.4766,-2.7084,0;-3.9884,-7.675,0;-4.6816,-11.6144,0;;1,0,0;5.6997,1.7067,0;-4.2619,-14.2267,0;-1.5894,-4.0356,0;-2.8756,-6.3477,0;-.3033,-1.7235,0;-4.1617,-8.6598,0;-4.5083,-10.6296,0;1.9399,.3413,0;4.7598,1.3654,0;-4.335,-9.6447,0;2.8799,.6827,0;3.8198,1.024,0;-3.9153,-12.257,0;-5.6212,-11.9568,0;-5.0735,-13.0685,0;-3.1037,-13.4151,0;.5,.8682,0;-4.0886,-13.2418,0;-1.3796,-5.3418,0;-3.0854,-5.0416,0;-1.7993,-2.7295,0;-2.6657,-7.6539,0;-.0934,-3.0296,0;-4.3716,-7.3537,0;-.47,.1707,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-3.7695,-14.3133,0;-4.7543,-14.14,0;-4.3485,-14.7191,0;-2.0818,-3.949,0;-1.097,-4.1223,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;-.7957,-1.6369,0;.1892,-1.8102,0;-3.6693,-8.7465,0;-4.6542,-8.5732,0;-5.0007,-10.5429,0;-4.0159,-10.7162,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-3.8426,-9.7313,0;-4.8274,-9.5581,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-3.4455,-12.0858,0;
Duplicates	ChEBI191145
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191145.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191145.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191145.sdf