CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104216_s0_p7 (4363)

Formula C₂₁H₂₄ClN₂O₃

MW 387.89

InChIKey SWEABPZSFFELQC-OGQGHBOINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.04228

PSA 55.92

MR 109.225

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.08661

PM7_Total_Energy_ev -4420.24465

PM7_Electronic_Energy_ev -37122.33529

PM7_Dipole_Debye 16.76258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.958

PM7_LUMO_Energy_ev -4.221

PM7_COSMO_Area_square_ang 387.79

PM7_COSMO_Volue_cubic_ang 480.78

PM7_Electron_Affinity_ev 4.221

PM7_Ionization_Energy_ev 11.958

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -8.0895

PM7_Electronigativity_ev 8.0895

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 8.458060003877472

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

SMILES C(#N)c1ccc(c(c1)OCC)OCC2C[NH+](CCO2)Cc3ccc(cc3)Cl

Canonical_SMILES CCOc1cc(C#N)ccc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl

InChI 1/C21H23ClN2O3/c1-2-25-21-11-17(12-23)5-8-20(21)27-15-19-14-24(9-10-26-19)13-16-3-6-18(22)7-4-16/h3-8,11,19H,2,9-10,13-15H2,1H3/p+1/fC21H24ClN2O3/h24H/q+1

InChI_3D 1S/C21H23ClN2O3/c1-2-25-21-11-17(12-23)5-8-20(21)27-15-19-14-24(9-10-26-19)13-16-3-6-18(22)7-4-16/h3-8,11,19H,2,9-10,13-15H2,1H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:18,21,3,4,2,6,7,5,14,16,8,1,19,15,20,10,9,13,17,11,12,27,22,23,26,24,25/E:(3,4)(6,7)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;s1s2d8;s3d4;s5;s8d11;s6d7;;;s14;s15;;s10;s17;s18;t1;s14s15s19;s16s17;s11s20;s12s21;s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:6.635,4.2524,0;5.2975,3.1507,0;3.6176,-2.4303,0;2.2875,-3.5442,0;4.312,2.9809,0;4.263,-3.2009,0;2.9328,-4.3149,0;5.0079,4.8615,0;5.6487,4.087,0;2.6331,-2.6058,0;3.6712,3.7554,0;4.0159,4.6996,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.4064,5.1363,0;1.9911,-1.8392,0;2.34,2.6473,0;2.3924,5.3032,0;7.6212,4.4179,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;3.3784,5.47,0;4.5659,-4.9138,0;5.6163,2.7655,0;3.7884,-1.9603,0;1.7949,-3.6299,0;4.1385,2.512,0;4.7552,-3.1131,0;2.76,-4.784,0;5.1836,5.3296,0;-.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;1.4899,4.6433,0;1.323,5.6293,0;.9135,5.0529,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;2.309,5.7962,0;2.4759,4.8102,0;.5465,-.8808,0;

Duplicates CHEMBL104216_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104216_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104216_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104216_s0_p7.sdf

Formula	C₂₁H₂₄ClN₂O₃
MW	387.89
InChIKey	SWEABPZSFFELQC-OGQGHBOINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.04228
PSA	55.92
MR	109.225
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.08661
PM7_Total_Energy_ev	-4420.24465
PM7_Electronic_Energy_ev	-37122.33529
PM7_Dipole_Debye	16.76258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.958
PM7_LUMO_Energy_ev	-4.221
PM7_COSMO_Area_square_ang	387.79
PM7_COSMO_Volue_cubic_ang	480.78
PM7_Electron_Affinity_ev	4.221
PM7_Ionization_Energy_ev	11.958
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-8.0895
PM7_Electronigativity_ev	8.0895
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	8.458060003877472
OPENEYE_Name	4-[[(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]morpholin-4-ium-2-yl]methoxy]-3-ethoxy-benzonitrile
SMILES	C(#N)c1ccc(c(c1)OCC)OCC2C[NH+](CCO2)Cc3ccc(cc3)Cl
Canonical_SMILES	CCOc1cc(C#N)ccc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl
InChI	1/C21H23ClN2O3/c1-2-25-21-11-17(12-23)5-8-20(21)27-15-19-14-24(9-10-26-19)13-16-3-6-18(22)7-4-16/h3-8,11,19H,2,9-10,13-15H2,1H3/p+1/fC21H24ClN2O3/h24H/q+1
InChI_3D	1S/C21H23ClN2O3/c1-2-25-21-11-17(12-23)5-8-20(21)27-15-19-14-24(9-10-26-19)13-16-3-6-18(22)7-4-16/h3-8,11,19H,2,9-10,13-15H2,1H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:18,21,3,4,2,6,7,5,14,16,8,1,19,15,20,10,9,13,17,11,12,27,22,23,26,24,25/E:(3,4)(6,7)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;s1s2d8;s3d4;s5;s8d11;s6d7;;;s14;s15;;s10;s17;s18;t1;s14s15s19;s16s17;s11s20;s12s21;s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:6.635,4.2524,0;5.2975,3.1507,0;3.6176,-2.4303,0;2.2875,-3.5442,0;4.312,2.9809,0;4.263,-3.2009,0;2.9328,-4.3149,0;5.0079,4.8615,0;5.6487,4.087,0;2.6331,-2.6058,0;3.6712,3.7554,0;4.0159,4.6996,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.4064,5.1363,0;1.9911,-1.8392,0;2.34,2.6473,0;2.3924,5.3032,0;7.6212,4.4179,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;3.3784,5.47,0;4.5659,-4.9138,0;5.6163,2.7655,0;3.7884,-1.9603,0;1.7949,-3.6299,0;4.1385,2.512,0;4.7552,-3.1131,0;2.76,-4.784,0;5.1836,5.3296,0;-.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;1.4899,4.6433,0;1.323,5.6293,0;.9135,5.0529,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;2.309,5.7962,0;2.4759,4.8102,0;.5465,-.8808,0;
Duplicates	CHEMBL104216_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104216_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104216_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104216_s0_p7.sdf