CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104476_s0_p7 (4651)

Formula C₂₁H₂₇ClNO₃

MW 376.9

InChIKey NDZVZCZUKOWNRP-ZGUXPWIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.5591

PSA 32.13

MR 109.317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.38043

PM7_Total_Energy_ev -4275.55097

PM7_Electronic_Energy_ev -37522.94989

PM7_Dipole_Debye 11.48724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.665

PM7_LUMO_Energy_ev -4.043

PM7_COSMO_Area_square_ang 363.95

PM7_COSMO_Volue_cubic_ang 474.72

PM7_Electron_Affinity_ev 4.043

PM7_Ionization_Energy_ev 11.665

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -7.854

PM7_Electronigativity_ev 7.854

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 8.093061663605353

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

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

Canonical_SMILES CC(Oc1ccccc1OC[C@@H]1OCC[N@@H+](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/p+1/fC21H27ClNO3/h23H/q+1

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/p+1/t19-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:5.0014,4.8695,0;5.6457,4.1046,0;3.6176,-2.4303,0;2.2875,-3.5442,0;4.0159,4.6996,0;5.301,3.1604,0;4.263,-3.2009,0;2.9328,-4.3149,0;2.6331,-2.6058,0;3.6712,3.7554,0;4.312,2.981,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.5872,-.0716,0;5.1205,1.2125,0;1.9911,-1.8392,0;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;4.5659,-4.9138,0;5.1729,5.3392,0;6.1381,4.1917,0;3.7884,-1.9603,0;1.7949,-3.6299,0;3.6955,5.0835,0;5.6231,2.778,0;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;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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;4.6749,.1871,0;.5465,-.8808,0;

Duplicates CHEMBL104476_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104476_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104476_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104476_s0_p7.sdf

Formula	C₂₁H₂₇ClNO₃
MW	376.9
InChIKey	NDZVZCZUKOWNRP-ZGUXPWIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.5591
PSA	32.13
MR	109.317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.38043
PM7_Total_Energy_ev	-4275.55097
PM7_Electronic_Energy_ev	-37522.94989
PM7_Dipole_Debye	11.48724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.665
PM7_LUMO_Energy_ev	-4.043
PM7_COSMO_Area_square_ang	363.95
PM7_COSMO_Volue_cubic_ang	474.72
PM7_Electron_Affinity_ev	4.043
PM7_Ionization_Energy_ev	11.665
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-7.854
PM7_Electronigativity_ev	7.854
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	8.093061663605353
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-isopropoxyphenoxy)methyl]morpholin-4-ium
SMILES	c1ccc(c(c1)OCC2C[NH+](CCO2)Cc3ccc(cc3)Cl)OC(C)C
Canonical_SMILES	CC(Oc1ccccc1OC[C@@H]1OCC[N@@H+](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/p+1/fC21H27ClNO3/h23H/q+1
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/p+1/t19-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:5.0014,4.8695,0;5.6457,4.1046,0;3.6176,-2.4303,0;2.2875,-3.5442,0;4.0159,4.6996,0;5.301,3.1604,0;4.263,-3.2009,0;2.9328,-4.3149,0;2.6331,-2.6058,0;3.6712,3.7554,0;4.312,2.981,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.5872,-.0716,0;5.1205,1.2125,0;1.9911,-1.8392,0;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;4.5659,-4.9138,0;5.1729,5.3392,0;6.1381,4.1917,0;3.7884,-1.9603,0;1.7949,-3.6299,0;3.6955,5.0835,0;5.6231,2.778,0;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;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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;4.6749,.1871,0;.5465,-.8808,0;
Duplicates	CHEMBL104476_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104476_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104476_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104476_s0_p7.sdf