CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104476_s0_p0 (4650)

Formula C₂₁H₂₆ClNO₃

MW 375.89

InChIKey NDZVZCZUKOWNRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.3449

PSA 30.93

MR 108.354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.88114

PM7_Total_Energy_ev -4268.21928

PM7_Electronic_Energy_ev -36630.9317

PM7_Dipole_Debye 2.41212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 368.32

PM7_COSMO_Volue_cubic_ang 471.31

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.853

PM7_Global_Hardness_ev 4.4265

PM7_Global_Softness_ev 0.22591212018524795

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -1.106625

PM7_Electrophilicity_ev 2.3410432904100307

OPENEYE_Name (2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-isopropoxyphenoxy)methyl]morpholine

SMILES c1ccc(c(c1)OCC2CN(CCO2)Cc3ccc(cc3)Cl)OC(C)C

Canonical_SMILES CC(Oc1ccccc1OC[C@@H]1OCCN(C1)Cc1ccc(cc1)Cl)C

InChI 1/C21H26ClNO3/c1-16(2)26-21-6-4-3-5-20(21)25-15-19-14-23(11-12-24-19)13-17-7-9-18(22)10-8-17/h3-10,16,19H,11-15H2,1-2H3

InChI_3D 1S/C21H26ClNO3/c1-16(2)26-21-6-4-3-5-20(21)25-15-19-14-23(11-12-24-19)13-17-7-9-18(22)10-8-17/h3-10,16,19H,11-15H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:17,18,1,2,5,6,3,4,7,8,13,15,19,14,20,21,9,12,16,10,11,26,22,23,24,25/E:(1,2)(7,8)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;s14;;;s9;s16;s17s18;s13s14s19;s15s16;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:5.0014,4.8695,0;5.6457,4.1046,0;1.735,-2.995,0;0,-2.995,0;4.0159,4.6996,0;5.301,3.1604,0;1.735,-4.0002,0;0,-4.0002,0;.8675,-2.4975,0;3.6712,3.7554,0;4.312,2.981,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.5872,-.0716,0;5.1205,1.2125,0;.8675,-1.4975,0;2.34,2.6473,0;4.3539,.5704,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;3.7118,1.3371,0;.8675,-5.5079,0;5.1729,5.3392,0;6.1381,4.1917,0;2.1677,-2.7444,0;-.4326,-2.7444,0;3.6955,5.0835,0;5.6231,2.778,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.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;3.2662,.3117,0;3.9082,-.4549,0;3.2038,-.3926,0;4.7995,1.5958,0;5.4416,.8291,0;5.5039,1.5335,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;4.6749,.1871,0;

Duplicates CHEMBL104476_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104476_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104476_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104476_s0_p0.sdf

Formula	C₂₁H₂₆ClNO₃
MW	375.89
InChIKey	NDZVZCZUKOWNRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.3449
PSA	30.93
MR	108.354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.88114
PM7_Total_Energy_ev	-4268.21928
PM7_Electronic_Energy_ev	-36630.9317
PM7_Dipole_Debye	2.41212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	368.32
PM7_COSMO_Volue_cubic_ang	471.31
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.853
PM7_Global_Hardness_ev	4.4265
PM7_Global_Softness_ev	0.22591212018524795
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-1.106625
PM7_Electrophilicity_ev	2.3410432904100307
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-isopropoxyphenoxy)methyl]morpholine
SMILES	c1ccc(c(c1)OCC2CN(CCO2)Cc3ccc(cc3)Cl)OC(C)C
Canonical_SMILES	CC(Oc1ccccc1OC[C@@H]1OCCN(C1)Cc1ccc(cc1)Cl)C
InChI	1/C21H26ClNO3/c1-16(2)26-21-6-4-3-5-20(21)25-15-19-14-23(11-12-24-19)13-17-7-9-18(22)10-8-17/h3-10,16,19H,11-15H2,1-2H3
InChI_3D	1S/C21H26ClNO3/c1-16(2)26-21-6-4-3-5-20(21)25-15-19-14-23(11-12-24-19)13-17-7-9-18(22)10-8-17/h3-10,16,19H,11-15H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:17,18,1,2,5,6,3,4,7,8,13,15,19,14,20,21,9,12,16,10,11,26,22,23,24,25/E:(1,2)(7,8)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;s14;;;s9;s16;s17s18;s13s14s19;s15s16;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:5.0014,4.8695,0;5.6457,4.1046,0;1.735,-2.995,0;0,-2.995,0;4.0159,4.6996,0;5.301,3.1604,0;1.735,-4.0002,0;0,-4.0002,0;.8675,-2.4975,0;3.6712,3.7554,0;4.312,2.981,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.5872,-.0716,0;5.1205,1.2125,0;.8675,-1.4975,0;2.34,2.6473,0;4.3539,.5704,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;3.7118,1.3371,0;.8675,-5.5079,0;5.1729,5.3392,0;6.1381,4.1917,0;2.1677,-2.7444,0;-.4326,-2.7444,0;3.6955,5.0835,0;5.6231,2.778,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.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;3.2662,.3117,0;3.9082,-.4549,0;3.2038,-.3926,0;4.7995,1.5958,0;5.4416,.8291,0;5.5039,1.5335,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;4.6749,.1871,0;
Duplicates	CHEMBL104476_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104476_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104476_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104476_s0_p0.sdf