CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104801_s0_p0 (4998)

Formula C₂₁H₂₆ClNO₃

MW 375.89

InChIKey WWZLRPNFHINDPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.3465

PSA 30.93

MR 108.354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.85744

PM7_Total_Energy_ev -4267.54518

PM7_Electronic_Energy_ev -37394.00445

PM7_Dipole_Debye 4.27015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.199

PM7_LUMO_Energy_ev -0.07

PM7_COSMO_Area_square_ang 362.34

PM7_COSMO_Volue_cubic_ang 469.9

PM7_Electron_Affinity_ev 0.07

PM7_Ionization_Energy_ev 8.199

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 2.1028527801697625

OPENEYE_Name (2~{S},4~{R})-4-[(4-chlorophenyl)methyl]-2-[(2-ethoxyphenoxy)methyl]-1,4-oxazepane

SMILES c1ccc(c(c1)OCC2CN(CCCO2)Cc3ccc(cc3)Cl)OCC

Canonical_SMILES CCOc1ccccc1OC[C@H]1OCCCN(C1)Cc1ccc(cc1)Cl

InChI 1/C21H26ClNO3/c1-2-24-20-6-3-4-7-21(20)26-16-19-15-23(12-5-13-25-19)14-17-8-10-18(22)11-9-17/h3-4,6-11,19H,2,5,12-16H2,1H3

InChI_3D 1S/C21H26ClNO3/c1-2-24-20-6-3-4-7-21(20)26-16-19-15-23(12-5-13-25-19)14-17-8-10-18(22)11-9-17/h3-4,6-11,19H,2,5,12-16H2,1H3/t19-/m0/s1

AuxInfo 1/0/N:18,21,2,1,13,6,5,3,4,7,8,14,16,19,15,20,9,12,17,11,10,26,22,25,23,24/E:(8,9)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;;s13;s15;;s9;s17;s18;s14s15s19;s16s17;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-6.1253,3.5642,0;-5.6202,4.4273,0;-1.3301,-2.6167,0;-2.8868,-1.8507,0;-5.6355,2.6924,0;-4.6151,4.4185,0;-1.7739,-3.5186,0;-3.3306,-2.7526,0;-1.8888,-1.7873,0;-4.6303,2.6835,0;-4.115,3.5465,0;-2.7764,-3.5912,0;.6361,.776,0;;-1.6255,.8001,0;.4188,1.7552,0;-1.3907,1.7794,0;-2.0999,5.2609,0;-1.4473,-.8901,0;-3.1406,1.7999,0;-2.6075,4.3993,0;-1.0058,.0072,0;-.484,2.2012,0;-4.1405,1.8117,0;-3.115,3.5377,0;-3.2179,-4.4884,0;-6.6253,3.5686,0;-5.867,4.8621,0;-.8312,-2.5828,0;-3.1644,-1.4348,0;-5.8899,2.2619,0;-4.3625,4.85,0;-1.4945,-3.9333,0;-3.8296,-2.7843,0;1.0884,.9891,0;.9435,.3817,0;.448,-.222,0;-.1158,-.4864,0;-1.9412,.4124,0;-2.0737,1.0218,0;.5343,2.2417,0;.9188,1.7515,0;-1.4958,2.2682,0;-2.5307,5.5147,0;-1.6691,5.0071,0;-1.8461,5.6917,0;-1.8959,-.6693,0;-.9987,-1.1108,0;-3.1347,2.2999,0;-3.1464,1.3,0;-2.1767,4.1455,0;-3.0383,4.6531,0;

Duplicates CHEMBL104801_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104801_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104801_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104801_s0_p0.sdf

Formula	C₂₁H₂₆ClNO₃
MW	375.89
InChIKey	WWZLRPNFHINDPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.3465
PSA	30.93
MR	108.354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.85744
PM7_Total_Energy_ev	-4267.54518
PM7_Electronic_Energy_ev	-37394.00445
PM7_Dipole_Debye	4.27015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.199
PM7_LUMO_Energy_ev	-0.07
PM7_COSMO_Area_square_ang	362.34
PM7_COSMO_Volue_cubic_ang	469.9
PM7_Electron_Affinity_ev	0.07
PM7_Ionization_Energy_ev	8.199
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	2.1028527801697625
OPENEYE_Name	(2~{S},4~{R})-4-[(4-chlorophenyl)methyl]-2-[(2-ethoxyphenoxy)methyl]-1,4-oxazepane
SMILES	c1ccc(c(c1)OCC2CN(CCCO2)Cc3ccc(cc3)Cl)OCC
Canonical_SMILES	CCOc1ccccc1OC[C@H]1OCCCN(C1)Cc1ccc(cc1)Cl
InChI	1/C21H26ClNO3/c1-2-24-20-6-3-4-7-21(20)26-16-19-15-23(12-5-13-25-19)14-17-8-10-18(22)11-9-17/h3-4,6-11,19H,2,5,12-16H2,1H3
InChI_3D	1S/C21H26ClNO3/c1-2-24-20-6-3-4-7-21(20)26-16-19-15-23(12-5-13-25-19)14-17-8-10-18(22)11-9-17/h3-4,6-11,19H,2,5,12-16H2,1H3/t19-/m0/s1
AuxInfo	1/0/N:18,21,2,1,13,6,5,3,4,7,8,14,16,19,15,20,9,12,17,11,10,26,22,25,23,24/E:(8,9)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;;s13;s15;;s9;s17;s18;s14s15s19;s16s17;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-6.1253,3.5642,0;-5.6202,4.4273,0;-1.3301,-2.6167,0;-2.8868,-1.8507,0;-5.6355,2.6924,0;-4.6151,4.4185,0;-1.7739,-3.5186,0;-3.3306,-2.7526,0;-1.8888,-1.7873,0;-4.6303,2.6835,0;-4.115,3.5465,0;-2.7764,-3.5912,0;.6361,.776,0;;-1.6255,.8001,0;.4188,1.7552,0;-1.3907,1.7794,0;-2.0999,5.2609,0;-1.4473,-.8901,0;-3.1406,1.7999,0;-2.6075,4.3993,0;-1.0058,.0072,0;-.484,2.2012,0;-4.1405,1.8117,0;-3.115,3.5377,0;-3.2179,-4.4884,0;-6.6253,3.5686,0;-5.867,4.8621,0;-.8312,-2.5828,0;-3.1644,-1.4348,0;-5.8899,2.2619,0;-4.3625,4.85,0;-1.4945,-3.9333,0;-3.8296,-2.7843,0;1.0884,.9891,0;.9435,.3817,0;.448,-.222,0;-.1158,-.4864,0;-1.9412,.4124,0;-2.0737,1.0218,0;.5343,2.2417,0;.9188,1.7515,0;-1.4958,2.2682,0;-2.5307,5.5147,0;-1.6691,5.0071,0;-1.8461,5.6917,0;-1.8959,-.6693,0;-.9987,-1.1108,0;-3.1347,2.2999,0;-3.1464,1.3,0;-2.1767,4.1455,0;-3.0383,4.6531,0;
Duplicates	CHEMBL104801_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104801_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104801_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104801_s0_p0.sdf