CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105661_s0_p7 (5870)

Formula C₁₉H₂₄ClN₂O₃

MW 363.86

InChIKey UTAOAKRJFDMFLB-DXTJFEEHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.9439

PSA 58.15

MR 104.107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.43703

PM7_Total_Energy_ev -4175.33139

PM7_Electronic_Energy_ev -34214.46147

PM7_Dipole_Debye 10.54553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.364

PM7_LUMO_Energy_ev -4.024

PM7_COSMO_Area_square_ang 366.1

PM7_COSMO_Volue_cubic_ang 443.57

PM7_Electron_Affinity_ev 4.024

PM7_Ionization_Energy_ev 10.364

PM7_Energy_Gap_ev 6.34

PM7_Global_Hardness_ev 3.17

PM7_Global_Softness_ev 0.31545741324921134

PM7_Chemical_Potential_ev -7.194

PM7_Electronigativity_ev 7.194

PM7_Back_Donation_Energy_ev -0.7925

PM7_Electrophilicity_ev 8.16303406940063

OPENEYE_Name 3-[[(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]morpholin-4-ium-2-yl]methoxy]-4-methoxy-aniline

SMILES c1cc(ccc1C[NH+]2CCOC(C2)COc3cc(ccc3OC)N)Cl

Canonical_SMILES COc1ccc(cc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl)N

InChI 1/C19H23ClN2O3/c1-23-18-7-6-16(21)10-19(18)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13,21H2,1H3/p+1/fC19H24ClN2O3/h22H/q+1

InChI_3D 1S/C19H23ClN2O3/c1-23-18-7-6-16(21)10-19(18)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13,21H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:17,1,2,5,6,3,4,13,15,7,18,14,19,8,12,9,16,10,11,25,21,20,23,22,24/E:(2,3)(4,5)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s7d10;s5d6;;;s13;s14;;s8;s16;s13s14s18;s9;s15s16;s10s17;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s21;s20;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;5.3931,3.393,0;4.7556,4.1634,0;4.263,-3.2009,0;2.9328,-4.3149,0;4.0595,2.2829,0;2.6331,-2.6058,0;5.0501,2.4536,0;3.765,3.9928,0;3.4119,3.0517,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.4759,5.7005,0;1.9911,-1.8392,0;2.0807,1.9435,0;.8675,-.4975,0;5.691,1.686,0;.8675,1.5129,0;3.1275,4.7632,0;2.4264,2.8819,0;4.5659,-4.9138,0;3.7884,-1.9603,0;1.7949,-3.6299,0;5.8859,3.4778,0;4.9291,4.6323,0;4.7552,-3.1131,0;2.76,-4.784,0;3.888,1.8133,0;-.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;3.0073,5.8748,0;3.9446,5.5263,0;3.6502,6.1692,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.6115,2.1164,0;2.5499,1.7707,0;5.5188,1.2165,0;6.1836,1.7716,0;.5465,-.8808,0;

Duplicates CHEMBL105661_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105661_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105661_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105661_s0_p7.sdf

Formula	C₁₉H₂₄ClN₂O₃
MW	363.86
InChIKey	UTAOAKRJFDMFLB-DXTJFEEHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.9439
PSA	58.15
MR	104.107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.43703
PM7_Total_Energy_ev	-4175.33139
PM7_Electronic_Energy_ev	-34214.46147
PM7_Dipole_Debye	10.54553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.364
PM7_LUMO_Energy_ev	-4.024
PM7_COSMO_Area_square_ang	366.1
PM7_COSMO_Volue_cubic_ang	443.57
PM7_Electron_Affinity_ev	4.024
PM7_Ionization_Energy_ev	10.364
PM7_Energy_Gap_ev	6.34
PM7_Global_Hardness_ev	3.17
PM7_Global_Softness_ev	0.31545741324921134
PM7_Chemical_Potential_ev	-7.194
PM7_Electronigativity_ev	7.194
PM7_Back_Donation_Energy_ev	-0.7925
PM7_Electrophilicity_ev	8.16303406940063
OPENEYE_Name	3-[[(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]morpholin-4-ium-2-yl]methoxy]-4-methoxy-aniline
SMILES	c1cc(ccc1C[NH+]2CCOC(C2)COc3cc(ccc3OC)N)Cl
Canonical_SMILES	COc1ccc(cc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl)N
InChI	1/C19H23ClN2O3/c1-23-18-7-6-16(21)10-19(18)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13,21H2,1H3/p+1/fC19H24ClN2O3/h22H/q+1
InChI_3D	1S/C19H23ClN2O3/c1-23-18-7-6-16(21)10-19(18)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13,21H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,1,2,5,6,3,4,13,15,7,18,14,19,8,12,9,16,10,11,25,21,20,23,22,24/E:(2,3)(4,5)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s7d10;s5d6;;;s13;s14;;s8;s16;s13s14s18;s9;s15s16;s10s17;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s21;s20;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;5.3931,3.393,0;4.7556,4.1634,0;4.263,-3.2009,0;2.9328,-4.3149,0;4.0595,2.2829,0;2.6331,-2.6058,0;5.0501,2.4536,0;3.765,3.9928,0;3.4119,3.0517,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.4759,5.7005,0;1.9911,-1.8392,0;2.0807,1.9435,0;.8675,-.4975,0;5.691,1.686,0;.8675,1.5129,0;3.1275,4.7632,0;2.4264,2.8819,0;4.5659,-4.9138,0;3.7884,-1.9603,0;1.7949,-3.6299,0;5.8859,3.4778,0;4.9291,4.6323,0;4.7552,-3.1131,0;2.76,-4.784,0;3.888,1.8133,0;-.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;3.0073,5.8748,0;3.9446,5.5263,0;3.6502,6.1692,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.6115,2.1164,0;2.5499,1.7707,0;5.5188,1.2165,0;6.1836,1.7716,0;.5465,-.8808,0;
Duplicates	CHEMBL105661_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105661_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105661_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105661_s0_p7.sdf