CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106665_s0_p7 (7056)

Formula C₂₀H₂₅ClNO₂

MW 346.88

InChIKey WEAGDQJKIPGCKZ-JMVXSJPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.3343

PSA 22.9

MR 102.984

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.045

PM7_Total_Energy_ev -3830.67537

PM7_Electronic_Energy_ev -30100.58256

PM7_Dipole_Debye 10.82355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.922

PM7_LUMO_Energy_ev -4.179

PM7_COSMO_Area_square_ang 384.63

PM7_COSMO_Volue_cubic_ang 433.3

PM7_Electron_Affinity_ev 4.179

PM7_Ionization_Energy_ev 10.922

PM7_Energy_Gap_ev 6.743

PM7_Global_Hardness_ev 3.3715

PM7_Global_Softness_ev 0.29660388551090017

PM7_Chemical_Potential_ev -7.5505

PM7_Electronigativity_ev 7.5505

PM7_Back_Donation_Energy_ev -0.842875

PM7_Electrophilicity_ev 8.454701208660833

OPENEYE_Name (2~{R},4~{R})-4-[(4-chlorophenyl)methyl]-2-[2-(2-methoxyphenyl)ethyl]morpholin-4-ium

SMILES c1ccc(c(c1)CCC2C[NH+](CCO2)Cc3ccc(cc3)Cl)OC

Canonical_SMILES COc1ccccc1CC[C@H]1OCC[N@H+](C1)Cc1ccc(cc1)Cl

InChI 1/C20H24ClNO2/c1-23-20-5-3-2-4-17(20)8-11-19-15-22(12-13-24-19)14-16-6-9-18(21)10-7-16/h2-7,9-10,19H,8,11-15H2,1H3/p+1/fC20H25ClNO2/h22H/q+1

InChI_3D 1S/C20H24ClNO2/c1-23-20-5-3-2-4-17(20)8-11-19-15-22(12-13-24-19)14-16-6-9-18(21)10-7-16/h2-7,9-10,19H,8,11-15H2,1H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:17,1,2,3,6,4,5,18,7,8,20,13,15,19,14,9,10,12,16,11,24,21,23,22/E:(6,7)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;;s13;s14;;s10;s9;s16s18;s13s14s19;s15s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:4.3683,5.6301,0;3.733,6.4024,0;4.0225,4.6917,0;3.6176,-2.4303,0;2.2875,-3.5442,0;2.7419,6.2346,0;4.263,-3.2009,0;2.9328,-4.3149,0;2.6331,-2.6058,0;3.0314,4.524,0;2.3861,5.2946,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.0516,4.1904,0;2.4264,2.8819,0;1.9911,-1.8392,0;2.0807,1.9435,0;.8675,-.4975,0;.8675,1.5129,0;1.4001,5.1277,0;4.5659,-4.9138,0;4.8613,5.7135,0;3.9079,6.8708,0;4.3418,4.3069,0;3.7884,-1.9603,0;1.7949,-3.6299,0;2.4243,6.6208,0;4.7552,-3.1131,0;2.76,-4.784,0;-.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;1.5203,4.0162,0;.583,4.3647,0;.8774,3.7218,0;1.9573,3.0547,0;2.8956,2.709,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.6115,2.1164,0;2.5499,1.7707,0;.5465,-.8808,0;

Duplicates CHEMBL106665_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106665_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106665_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106665_s0_p7.sdf

Formula	C₂₀H₂₅ClNO₂
MW	346.88
InChIKey	WEAGDQJKIPGCKZ-JMVXSJPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.3343
PSA	22.9
MR	102.984
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.045
PM7_Total_Energy_ev	-3830.67537
PM7_Electronic_Energy_ev	-30100.58256
PM7_Dipole_Debye	10.82355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.922
PM7_LUMO_Energy_ev	-4.179
PM7_COSMO_Area_square_ang	384.63
PM7_COSMO_Volue_cubic_ang	433.3
PM7_Electron_Affinity_ev	4.179
PM7_Ionization_Energy_ev	10.922
PM7_Energy_Gap_ev	6.743
PM7_Global_Hardness_ev	3.3715
PM7_Global_Softness_ev	0.29660388551090017
PM7_Chemical_Potential_ev	-7.5505
PM7_Electronigativity_ev	7.5505
PM7_Back_Donation_Energy_ev	-0.842875
PM7_Electrophilicity_ev	8.454701208660833
OPENEYE_Name	(2~{R},4~{R})-4-[(4-chlorophenyl)methyl]-2-[2-(2-methoxyphenyl)ethyl]morpholin-4-ium
SMILES	c1ccc(c(c1)CCC2C[NH+](CCO2)Cc3ccc(cc3)Cl)OC
Canonical_SMILES	COc1ccccc1CC[C@H]1OCC[N@H+](C1)Cc1ccc(cc1)Cl
InChI	1/C20H24ClNO2/c1-23-20-5-3-2-4-17(20)8-11-19-15-22(12-13-24-19)14-16-6-9-18(21)10-7-16/h2-7,9-10,19H,8,11-15H2,1H3/p+1/fC20H25ClNO2/h22H/q+1
InChI_3D	1S/C20H24ClNO2/c1-23-20-5-3-2-4-17(20)8-11-19-15-22(12-13-24-19)14-16-6-9-18(21)10-7-16/h2-7,9-10,19H,8,11-15H2,1H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:17,1,2,3,6,4,5,18,7,8,20,13,15,19,14,9,10,12,16,11,24,21,23,22/E:(6,7)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;;s13;s14;;s10;s9;s16s18;s13s14s19;s15s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:4.3683,5.6301,0;3.733,6.4024,0;4.0225,4.6917,0;3.6176,-2.4303,0;2.2875,-3.5442,0;2.7419,6.2346,0;4.263,-3.2009,0;2.9328,-4.3149,0;2.6331,-2.6058,0;3.0314,4.524,0;2.3861,5.2946,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.0516,4.1904,0;2.4264,2.8819,0;1.9911,-1.8392,0;2.0807,1.9435,0;.8675,-.4975,0;.8675,1.5129,0;1.4001,5.1277,0;4.5659,-4.9138,0;4.8613,5.7135,0;3.9079,6.8708,0;4.3418,4.3069,0;3.7884,-1.9603,0;1.7949,-3.6299,0;2.4243,6.6208,0;4.7552,-3.1131,0;2.76,-4.784,0;-.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;1.5203,4.0162,0;.583,4.3647,0;.8774,3.7218,0;1.9573,3.0547,0;2.8956,2.709,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.6115,2.1164,0;2.5499,1.7707,0;.5465,-.8808,0;
Duplicates	CHEMBL106665_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106665_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106665_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106665_s0_p7.sdf