CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104041_s0_p7 (4165)

Formula C₁₈H₂₁Cl₂N₂O₂

MW 368.28

InChIKey VFGNUALDWSFGBL-CTQVZLBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.237

PSA 45.93

MR 103.057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.50525

PM7_Total_Energy_ev -3983.88045

PM7_Electronic_Energy_ev -29675.20388

PM7_Dipole_Debye 17.08845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.304

PM7_LUMO_Energy_ev -4.427

PM7_COSMO_Area_square_ang 381.54

PM7_COSMO_Volue_cubic_ang 425.52

PM7_Electron_Affinity_ev 4.427

PM7_Ionization_Energy_ev 10.304

PM7_Energy_Gap_ev 5.877

PM7_Global_Hardness_ev 2.9385

PM7_Global_Softness_ev 0.3403096818104475

PM7_Chemical_Potential_ev -7.3655

PM7_Electronigativity_ev 7.3655

PM7_Back_Donation_Energy_ev -0.734625

PM7_Electrophilicity_ev 9.231000553003232

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

SMILES c1cc(ccc1C[NH+]2CCOC(C2)CNc3ccc(cc3O)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)C[N@H+]1CCO[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/p+1/fC18H21Cl2N2O2/h22H/q+1

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/p+1/t16-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+NOOClClHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;4.0142,4.6948,0;4.263,-3.2009,0;2.9328,-4.3149,0;5.0048,4.8654,0;5.2994,3.1556,0;2.6331,-2.6058,0;3.6712,3.7554,0;4.3088,2.985,0;3.9239,-4.1471,0;5.6524,4.0967,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;2.6857,3.5856,0;.8675,1.5129,0;3.9617,2.0471,0;4.5659,-4.9138,0;6.6379,4.2665,0;3.7884,-1.9603,0;1.7949,-3.6299,0;3.6938,5.0786,0;4.7552,-3.1131,0;2.76,-4.784,0;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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;2.3658,3.9699,0;4.281,1.6624,0;.5465,-.8808,0;

Duplicates CHEMBL104041_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104041_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104041_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104041_s0_p7.sdf

Formula	C₁₈H₂₁Cl₂N₂O₂
MW	368.28
InChIKey	VFGNUALDWSFGBL-CTQVZLBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.237
PSA	45.93
MR	103.057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.50525
PM7_Total_Energy_ev	-3983.88045
PM7_Electronic_Energy_ev	-29675.20388
PM7_Dipole_Debye	17.08845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.304
PM7_LUMO_Energy_ev	-4.427
PM7_COSMO_Area_square_ang	381.54
PM7_COSMO_Volue_cubic_ang	425.52
PM7_Electron_Affinity_ev	4.427
PM7_Ionization_Energy_ev	10.304
PM7_Energy_Gap_ev	5.877
PM7_Global_Hardness_ev	2.9385
PM7_Global_Softness_ev	0.3403096818104475
PM7_Chemical_Potential_ev	-7.3655
PM7_Electronigativity_ev	7.3655
PM7_Back_Donation_Energy_ev	-0.734625
PM7_Electrophilicity_ev	9.231000553003232
OPENEYE_Name	5-chloro-2-[[(2~{S},4~{S})-4-[(4-chlorophenyl)methyl]morpholin-4-ium-2-yl]methylamino]phenol
SMILES	c1cc(ccc1C[NH+]2CCOC(C2)CNc3ccc(cc3O)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)C[N@H+]1CCO[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/p+1/fC18H21Cl2N2O2/h22H/q+1
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/p+1/t16-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+NOOClClHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;4.0142,4.6948,0;4.263,-3.2009,0;2.9328,-4.3149,0;5.0048,4.8654,0;5.2994,3.1556,0;2.6331,-2.6058,0;3.6712,3.7554,0;4.3088,2.985,0;3.9239,-4.1471,0;5.6524,4.0967,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;2.6857,3.5856,0;.8675,1.5129,0;3.9617,2.0471,0;4.5659,-4.9138,0;6.6379,4.2665,0;3.7884,-1.9603,0;1.7949,-3.6299,0;3.6938,5.0786,0;4.7552,-3.1131,0;2.76,-4.784,0;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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;2.3658,3.9699,0;4.281,1.6624,0;.5465,-.8808,0;
Duplicates	CHEMBL104041_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104041_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104041_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104041_s0_p7.sdf