CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104041_s0_p0 (4164)

Formula C₁₈H₂₀Cl₂N₂O₂

MW 367.27

InChIKey VFGNUALDWSFGBL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.0228

PSA 44.73

MR 102.095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.44725

PM7_Total_Energy_ev -3976.97901

PM7_Electronic_Energy_ev -29221.47562

PM7_Dipole_Debye 5.38786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.037

PM7_LUMO_Energy_ev -0.409

PM7_COSMO_Area_square_ang 379.67

PM7_COSMO_Volue_cubic_ang 420.22

PM7_Electron_Affinity_ev 0.409

PM7_Ionization_Energy_ev 8.037

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -4.223

PM7_Electronigativity_ev 4.223

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 2.3379298636601993

OPENEYE_Name 5-chloro-2-[[(2~{S},4~{S})-4-[(4-chlorophenyl)methyl]morpholin-2-yl]methylamino]phenol

SMILES c1cc(ccc1CN2CCOC(C2)CNc3ccc(cc3O)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCO[C@H](C1)CNc1ccc(cc1O)Cl

InChI 1/C18H20Cl2N2O2/c19-14-3-1-13(2-4-14)11-22-7-8-24-16(12-22)10-21-17-6-5-15(20)9-18(17)23/h1-6,9,16,21,23H,7-8,10-12H2

InChI_3D 1S/C18H20Cl2N2O2/c19-14-3-1-13(2-4-14)11-22-7-8-24-16(12-22)10-21-17-6-5-15(20)9-18(17)23/h1-6,9,16,21,23H,7-8,10-12H2/t16-/m0/s1

AuxInfo 1/0/N:1,2,4,5,6,3,13,15,7,18,17,14,8,11,12,16,9,10,23,24,20,19,22,21/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;;s13;s14;s8;s16;s13s14s17;s9s18;s15s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s20;s22;/rC:1.735,-2.995,0;0,-2.995,0;4.0142,4.6948,0;1.735,-4.0002,0;0,-4.0002,0;5.0048,4.8654,0;5.2994,3.1556,0;.8675,-2.4975,0;3.6712,3.7554,0;4.3088,2.985,0;.8675,-4.5079,0;5.6524,4.0967,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;2.34,2.6473,0;.8675,-.4975,0;2.6857,3.5856,0;.8675,1.5129,0;3.9617,2.0471,0;.8675,-5.5079,0;6.6379,4.2665,0;2.1677,-2.7444,0;-.4326,-2.7444,0;3.6938,5.0786,0;2.1688,-4.2489,0;-.4337,-4.2489,0;5.1763,5.3351,0;5.6181,2.7704,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;2.3658,3.9699,0;4.281,1.6624,0;

Duplicates CHEMBL104041_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104041_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104041_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104041_s0_p0.sdf

Formula	C₁₈H₂₀Cl₂N₂O₂
MW	367.27
InChIKey	VFGNUALDWSFGBL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.0228
PSA	44.73
MR	102.095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.44725
PM7_Total_Energy_ev	-3976.97901
PM7_Electronic_Energy_ev	-29221.47562
PM7_Dipole_Debye	5.38786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.037
PM7_LUMO_Energy_ev	-0.409
PM7_COSMO_Area_square_ang	379.67
PM7_COSMO_Volue_cubic_ang	420.22
PM7_Electron_Affinity_ev	0.409
PM7_Ionization_Energy_ev	8.037
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-4.223
PM7_Electronigativity_ev	4.223
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	2.3379298636601993
OPENEYE_Name	5-chloro-2-[[(2~{S},4~{S})-4-[(4-chlorophenyl)methyl]morpholin-2-yl]methylamino]phenol
SMILES	c1cc(ccc1CN2CCOC(C2)CNc3ccc(cc3O)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCO[C@H](C1)CNc1ccc(cc1O)Cl
InChI	1/C18H20Cl2N2O2/c19-14-3-1-13(2-4-14)11-22-7-8-24-16(12-22)10-21-17-6-5-15(20)9-18(17)23/h1-6,9,16,21,23H,7-8,10-12H2
InChI_3D	1S/C18H20Cl2N2O2/c19-14-3-1-13(2-4-14)11-22-7-8-24-16(12-22)10-21-17-6-5-15(20)9-18(17)23/h1-6,9,16,21,23H,7-8,10-12H2/t16-/m0/s1
AuxInfo	1/0/N:1,2,4,5,6,3,13,15,7,18,17,14,8,11,12,16,9,10,23,24,20,19,22,21/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;;s13;s14;s8;s16;s13s14s17;s9s18;s15s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s20;s22;/rC:1.735,-2.995,0;0,-2.995,0;4.0142,4.6948,0;1.735,-4.0002,0;0,-4.0002,0;5.0048,4.8654,0;5.2994,3.1556,0;.8675,-2.4975,0;3.6712,3.7554,0;4.3088,2.985,0;.8675,-4.5079,0;5.6524,4.0967,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;2.34,2.6473,0;.8675,-.4975,0;2.6857,3.5856,0;.8675,1.5129,0;3.9617,2.0471,0;.8675,-5.5079,0;6.6379,4.2665,0;2.1677,-2.7444,0;-.4326,-2.7444,0;3.6938,5.0786,0;2.1688,-4.2489,0;-.4337,-4.2489,0;5.1763,5.3351,0;5.6181,2.7704,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;2.3658,3.9699,0;4.281,1.6624,0;
Duplicates	CHEMBL104041_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104041_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104041_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104041_s0_p0.sdf