CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107691_s0_p0 (8225)

Formula C₂₁H₂₅Cl₂NO₃

MW 410.34

InChIKey DEKFKFAOVDZGOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

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 1

XLogP3 0

XLogP 5.24

logP 4.9999

PSA 30.93

MR 113.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.87964

PM7_Total_Energy_ev -4521.11633

PM7_Electronic_Energy_ev -39675.27421

PM7_Dipole_Debye 6.57468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 381.38

PM7_COSMO_Volue_cubic_ang 492.76

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -4.281

PM7_Electronigativity_ev 4.281

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 2.2075356540592628

OPENEYE_Name (2~{S},4~{R})-2-[(5-chloro-2-ethoxy-phenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane

SMILES c1cc(ccc1CN2CCCOC(C2)COc3cc(ccc3OCC)Cl)Cl

Canonical_SMILES CCOc1ccc(cc1OC[C@H]1OCCCN(C1)Cc1ccc(cc1)Cl)Cl

InChI 1/C21H25Cl2NO3/c1-2-25-20-9-8-18(23)12-21(20)27-15-19-14-24(10-3-11-26-19)13-16-4-6-17(22)7-5-16/h4-9,12,19H,2-3,10-11,13-15H2,1H3

InChI_3D 1S/C21H25Cl2NO3/c1-2-25-20-9-8-18(23)12-21(20)27-15-19-14-24(10-3-11-26-19)13-16-4-6-17(22)7-5-16/h4-9,12,19H,2-3,10-11,13-15H2,1H3/t19-/m0/s1

AuxInfo 1/0/N:18,21,13,1,2,4,5,6,3,14,16,7,19,15,20,8,11,12,17,9,10,26,27,22,25,23,24/E:(4,5)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s13;;s13;s15;;s8;s17;s18;s14s15s19;s16s17;s10s20;s9s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-1.3301,-2.6167,0;-2.8868,-1.8507,0;-.5399,6.0577,0;-1.7739,-3.5186,0;-3.3306,-2.7526,0;.4173,5.7508,0;-.1125,4.0987,0;-1.8888,-1.7873,0;-1.2785,5.3836,0;-1.0697,4.4056,0;-2.7764,-3.5912,0;.6358,4.7697,0;.6361,.776,0;;-1.6255,.8001,0;.4188,1.7552,0;-1.3907,1.7794,0;-2.6541,7.6436,0;-1.4473,-.8901,0;-1.601,2.757,0;-2.4425,6.6663,0;-1.0058,.0072,0;-.484,2.2012,0;-1.8112,3.7347,0;-2.2308,5.6889,0;-3.2179,-4.4884,0;1.5881,4.4644,0;-.8312,-2.5828,0;-3.1644,-1.4348,0;-.6465,6.5463,0;-1.4945,-3.9333,0;-3.8296,-2.7843,0;.7866,6.0879,0;-.0081,3.6097,0;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;-1.8907,1.7853,0;-2.1655,7.7495,0;-3.1428,7.5378,0;-2.76,8.1323,0;-1.8959,-.6693,0;-.9987,-1.1108,0;-2.0898,2.6519,0;-1.1121,2.8622,0;-2.9311,6.5604,0;-1.9538,6.7721,0;

Duplicates CHEMBL107691_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107691_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107691_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107691_s0_p0.sdf

Formula	C₂₁H₂₅Cl₂NO₃
MW	410.34
InChIKey	DEKFKFAOVDZGOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
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	1
XLogP3	0
XLogP	5.24
logP	4.9999
PSA	30.93
MR	113.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.87964
PM7_Total_Energy_ev	-4521.11633
PM7_Electronic_Energy_ev	-39675.27421
PM7_Dipole_Debye	6.57468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	381.38
PM7_COSMO_Volue_cubic_ang	492.76
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-4.281
PM7_Electronigativity_ev	4.281
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	2.2075356540592628
OPENEYE_Name	(2~{S},4~{R})-2-[(5-chloro-2-ethoxy-phenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane
SMILES	c1cc(ccc1CN2CCCOC(C2)COc3cc(ccc3OCC)Cl)Cl
Canonical_SMILES	CCOc1ccc(cc1OC[C@H]1OCCCN(C1)Cc1ccc(cc1)Cl)Cl
InChI	1/C21H25Cl2NO3/c1-2-25-20-9-8-18(23)12-21(20)27-15-19-14-24(10-3-11-26-19)13-16-4-6-17(22)7-5-16/h4-9,12,19H,2-3,10-11,13-15H2,1H3
InChI_3D	1S/C21H25Cl2NO3/c1-2-25-20-9-8-18(23)12-21(20)27-15-19-14-24(10-3-11-26-19)13-16-4-6-17(22)7-5-16/h4-9,12,19H,2-3,10-11,13-15H2,1H3/t19-/m0/s1
AuxInfo	1/0/N:18,21,13,1,2,4,5,6,3,14,16,7,19,15,20,8,11,12,17,9,10,26,27,22,25,23,24/E:(4,5)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s13;;s13;s15;;s8;s17;s18;s14s15s19;s16s17;s10s20;s9s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-1.3301,-2.6167,0;-2.8868,-1.8507,0;-.5399,6.0577,0;-1.7739,-3.5186,0;-3.3306,-2.7526,0;.4173,5.7508,0;-.1125,4.0987,0;-1.8888,-1.7873,0;-1.2785,5.3836,0;-1.0697,4.4056,0;-2.7764,-3.5912,0;.6358,4.7697,0;.6361,.776,0;;-1.6255,.8001,0;.4188,1.7552,0;-1.3907,1.7794,0;-2.6541,7.6436,0;-1.4473,-.8901,0;-1.601,2.757,0;-2.4425,6.6663,0;-1.0058,.0072,0;-.484,2.2012,0;-1.8112,3.7347,0;-2.2308,5.6889,0;-3.2179,-4.4884,0;1.5881,4.4644,0;-.8312,-2.5828,0;-3.1644,-1.4348,0;-.6465,6.5463,0;-1.4945,-3.9333,0;-3.8296,-2.7843,0;.7866,6.0879,0;-.0081,3.6097,0;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;-1.8907,1.7853,0;-2.1655,7.7495,0;-3.1428,7.5378,0;-2.76,8.1323,0;-1.8959,-.6693,0;-.9987,-1.1108,0;-2.0898,2.6519,0;-1.1121,2.8622,0;-2.9311,6.5604,0;-1.9538,6.7721,0;
Duplicates	CHEMBL107691_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107691_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107691_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107691_s0_p0.sdf