CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105181_s0_p0 (5379)

Formula C₂₁H₂₅Cl₂NO₃

MW 410.34

InChIKey UQZRGJCMXCCCFJ-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 -77.88288

PM7_Total_Energy_ev -4521.11841

PM7_Electronic_Energy_ev -39620.68003

PM7_Dipole_Debye 6.45911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.418

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 381.29

PM7_COSMO_Volue_cubic_ang 492.55

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 8.418

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.2805

PM7_Electronigativity_ev 4.2805

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.214221178247734

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

SMILES c1cc(ccc1CN2CCCOC(C2)COc3ccc(cc3OCC)Cl)Cl

Canonical_SMILES CCOc1cc(Cl)ccc1OC[C@H]1OCCCN(C1)Cc1ccc(cc1)Cl

InChI 1/C21H25Cl2NO3/c1-2-25-21-12-18(23)8-9-20(21)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/c1-2-25-21-12-18(23)8-9-20(21)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;s9s20;s10s21;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;-5.6303,2.6924,0;-1.7739,-3.5186,0;-3.3306,-2.7526,0;-6.1226,3.5687,0;-4.61,4.4185,0;-1.8888,-1.7873,0;-4.6303,2.6835,0;-4.1177,3.5422,0;-2.7764,-3.5912,0;-5.615,4.4363,0;.6361,.776,0;;-1.6255,.8001,0;.4188,1.7552,0;-1.3907,1.7794,0;-1.3451,5.2378,0;-1.4473,-.8901,0;-3.1406,1.7999,0;-1.8564,4.3784,0;-1.0058,.0072,0;-.484,2.2012,0;-4.1405,1.8117,0;-2.3678,3.5191,0;-3.2179,-4.4884,0;-6.1048,5.3081,0;-.8312,-2.5828,0;-3.1644,-1.4348,0;-5.8847,2.2619,0;-1.4945,-3.9333,0;-3.8296,-2.7843,0;-6.6226,3.5731,0;-4.3537,4.8478,0;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;-1.7747,5.4935,0;-.9154,4.9821,0;-1.0894,5.6675,0;-1.8959,-.6693,0;-.9987,-1.1108,0;-3.1464,1.3,0;-3.1347,2.2999,0;-1.4268,4.1227,0;-2.2861,4.6341,0;

Duplicates CHEMBL105181_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105181_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105181_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105181_s0_p0.sdf

Formula	C₂₁H₂₅Cl₂NO₃
MW	410.34
InChIKey	UQZRGJCMXCCCFJ-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	-77.88288
PM7_Total_Energy_ev	-4521.11841
PM7_Electronic_Energy_ev	-39620.68003
PM7_Dipole_Debye	6.45911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.418
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	381.29
PM7_COSMO_Volue_cubic_ang	492.55
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	8.418
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.2805
PM7_Electronigativity_ev	4.2805
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.214221178247734
OPENEYE_Name	(2~{S},4~{R})-2-[(4-chloro-2-ethoxy-phenoxy)methyl]-4-[(4-chlorophenyl)methyl]-1,4-oxazepane
SMILES	c1cc(ccc1CN2CCCOC(C2)COc3ccc(cc3OCC)Cl)Cl
Canonical_SMILES	CCOc1cc(Cl)ccc1OC[C@H]1OCCCN(C1)Cc1ccc(cc1)Cl
InChI	1/C21H25Cl2NO3/c1-2-25-21-12-18(23)8-9-20(21)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/c1-2-25-21-12-18(23)8-9-20(21)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;s9s20;s10s21;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;-5.6303,2.6924,0;-1.7739,-3.5186,0;-3.3306,-2.7526,0;-6.1226,3.5687,0;-4.61,4.4185,0;-1.8888,-1.7873,0;-4.6303,2.6835,0;-4.1177,3.5422,0;-2.7764,-3.5912,0;-5.615,4.4363,0;.6361,.776,0;;-1.6255,.8001,0;.4188,1.7552,0;-1.3907,1.7794,0;-1.3451,5.2378,0;-1.4473,-.8901,0;-3.1406,1.7999,0;-1.8564,4.3784,0;-1.0058,.0072,0;-.484,2.2012,0;-4.1405,1.8117,0;-2.3678,3.5191,0;-3.2179,-4.4884,0;-6.1048,5.3081,0;-.8312,-2.5828,0;-3.1644,-1.4348,0;-5.8847,2.2619,0;-1.4945,-3.9333,0;-3.8296,-2.7843,0;-6.6226,3.5731,0;-4.3537,4.8478,0;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;-1.7747,5.4935,0;-.9154,4.9821,0;-1.0894,5.6675,0;-1.8959,-.6693,0;-.9987,-1.1108,0;-3.1464,1.3,0;-3.1347,2.2999,0;-1.4268,4.1227,0;-2.2861,4.6341,0;
Duplicates	CHEMBL105181_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105181_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105181_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105181_s0_p0.sdf