CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110273_s0_p7 (11108)

Formula C₂₁H₂₅Cl₂N₂O₂

MW 408.35

InChIKey OQERSWUZCFYYAC-AXGXTHLDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.6891

PSA 44.98

MR 115.15

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.37037

PM7_Total_Energy_ev -4407.56248

PM7_Electronic_Energy_ev -37757.21472

PM7_Dipole_Debye 15.81479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.698

PM7_LUMO_Energy_ev -3.121

PM7_COSMO_Area_square_ang 405.99

PM7_COSMO_Volue_cubic_ang 485.23

PM7_Electron_Affinity_ev 3.121

PM7_Ionization_Energy_ev 11.698

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -7.4095

PM7_Electronigativity_ev 7.4095

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 6.400919931211379

OPENEYE_Name 2-(3,4-dichlorophenyl)-~{N}-[(1~{S})-1-(2-hydroxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-~{N}-methyl-acetamide

SMILES c1ccc(c(c1)C(C[NH+]2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C)O

Canonical_SMILES O=C(N([C@@H](c1ccccc1O)C[NH+]1CCCC1)C)Cc1ccc(c(c1)Cl)Cl

InChI 1/C21H24Cl2N2O2/c1-24(21(27)13-15-8-9-17(22)18(23)12-15)19(14-25-10-4-5-11-25)16-6-2-3-7-20(16)26/h2-3,6-9,12,19,26H,4-5,10-11,13-14H2,1H3/p+1/fC21H25Cl2N2O2/h25H/q+1

InChI_3D 1S/C21H24Cl2N2O2/c1-24(21(27)13-15-8-9-17(22)18(23)12-15)19(14-25-10-4-5-11-25)16-6-2-3-7-20(16)26/h2-3,6-9,12,19,26H,4-5,10-11,13-14H2,1H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:18,1,2,14,15,3,5,4,6,16,17,7,19,20,8,9,11,12,21,10,13,26,27,23,22,25,24/E:(4,5)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;;s14;s14;s15;;s8s13;;s9s20;s16s17s20;s13s18s21;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;s22;/rC:1.6517,5.1154,0;1.4474,6.0943,0;.91,4.4447,0;-5.4727,2.1826,0;.4917,6.4057,0;-6.2174,1.515,0;-4.3108,.8939,0;-4.5205,1.877,0;-.0458,4.756,0;-.2598,5.7381,0;-6.0077,.532,0;-5.0533,.2164,0;-3.0372,3.2185,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8754,1.9338,0;-3.7788,2.5477,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0854,2.9115,0;-3.2472,4.1962,0;-1.2106,6.0479,0;-6.7523,-.1355,0;-4.8447,-.7616,0;2.1271,4.9605,0;1.8197,6.4281,0;1.0143,3.9557,0;-5.577,2.6716,0;.3895,6.8952,0;-6.6928,1.6699,0;-3.8347,.7411,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.3642,1.8288,0;-1.7704,1.445,0;-1.3865,2.0388,0;-3.4435,2.1769,0;-4.1142,2.9186,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.6791,3.9531,0;-1.3142,6.5371,0;.835,1.9145,0;

Duplicates CHEMBL110273_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110273_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110273_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110273_s0_p7.sdf

Formula	C₂₁H₂₅Cl₂N₂O₂
MW	408.35
InChIKey	OQERSWUZCFYYAC-AXGXTHLDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.6891
PSA	44.98
MR	115.15
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.37037
PM7_Total_Energy_ev	-4407.56248
PM7_Electronic_Energy_ev	-37757.21472
PM7_Dipole_Debye	15.81479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.698
PM7_LUMO_Energy_ev	-3.121
PM7_COSMO_Area_square_ang	405.99
PM7_COSMO_Volue_cubic_ang	485.23
PM7_Electron_Affinity_ev	3.121
PM7_Ionization_Energy_ev	11.698
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-7.4095
PM7_Electronigativity_ev	7.4095
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	6.400919931211379
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[(1~{S})-1-(2-hydroxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-~{N}-methyl-acetamide
SMILES	c1ccc(c(c1)C(C[NH+]2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C)O
Canonical_SMILES	O=C(N([C@@H](c1ccccc1O)C[NH+]1CCCC1)C)Cc1ccc(c(c1)Cl)Cl
InChI	1/C21H24Cl2N2O2/c1-24(21(27)13-15-8-9-17(22)18(23)12-15)19(14-25-10-4-5-11-25)16-6-2-3-7-20(16)26/h2-3,6-9,12,19,26H,4-5,10-11,13-14H2,1H3/p+1/fC21H25Cl2N2O2/h25H/q+1
InChI_3D	1S/C21H24Cl2N2O2/c1-24(21(27)13-15-8-9-17(22)18(23)12-15)19(14-25-10-4-5-11-25)16-6-2-3-7-20(16)26/h2-3,6-9,12,19,26H,4-5,10-11,13-14H2,1H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:18,1,2,14,15,3,5,4,6,16,17,7,19,20,8,9,11,12,21,10,13,26,27,23,22,25,24/E:(4,5)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;;s14;s14;s15;;s8s13;;s9s20;s16s17s20;s13s18s21;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;s22;/rC:1.6517,5.1154,0;1.4474,6.0943,0;.91,4.4447,0;-5.4727,2.1826,0;.4917,6.4057,0;-6.2174,1.515,0;-4.3108,.8939,0;-4.5205,1.877,0;-.0458,4.756,0;-.2598,5.7381,0;-6.0077,.532,0;-5.0533,.2164,0;-3.0372,3.2185,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8754,1.9338,0;-3.7788,2.5477,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0854,2.9115,0;-3.2472,4.1962,0;-1.2106,6.0479,0;-6.7523,-.1355,0;-4.8447,-.7616,0;2.1271,4.9605,0;1.8197,6.4281,0;1.0143,3.9557,0;-5.577,2.6716,0;.3895,6.8952,0;-6.6928,1.6699,0;-3.8347,.7411,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.3642,1.8288,0;-1.7704,1.445,0;-1.3865,2.0388,0;-3.4435,2.1769,0;-4.1142,2.9186,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.6791,3.9531,0;-1.3142,6.5371,0;.835,1.9145,0;
Duplicates	CHEMBL110273_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110273_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110273_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110273_s0_p7.sdf