CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104669_p7 (4852)

Formula C₂₀H₂₃N₂O₂

MW 323.41

InChIKey XZKDSZJJFHAYFJ-ZGJYJADSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.21288

PSA 57.69

MR 98.7485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.20296

PM7_Total_Energy_ev -3722.35629

PM7_Electronic_Energy_ev -26909.93068

PM7_Dipole_Debye 33.95383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.004

PM7_LUMO_Energy_ev -3.987

PM7_COSMO_Area_square_ang 378.43

PM7_COSMO_Volue_cubic_ang 412.13

PM7_Electron_Affinity_ev 3.987

PM7_Ionization_Energy_ev 11.004

PM7_Energy_Gap_ev 7.017

PM7_Global_Hardness_ev 3.5085

PM7_Global_Softness_ev 0.2850220892119139

PM7_Chemical_Potential_ev -7.4955

PM7_Electronigativity_ev 7.4955

PM7_Back_Donation_Energy_ev -0.877125

PM7_Electrophilicity_ev 8.00662964942283

OPENEYE_Name 4-[4-[3-[(1~{S},3~{R})-3-hydroxypyrrolidin-1-ium-1-yl]propoxy]phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3CCC(C3)O

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCC[N@H+]1CC[C@H](C1)O

InChI 1/C20H22N2O2/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-22-12-10-19(23)15-22/h2-9,19,23H,1,10-13,15H2/p+1/fC20H23N2O2/h22H/q+1

InChI_3D 1S/C20H22N2O2/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-22-12-10-19(23)15-22/h2-9,19,23H,1,10-13,15H2/p+1/t19-/m1/s1

AuxInfo 1/1/N:18,2,3,4,5,6,7,8,9,14,19,15,20,1,16,10,11,12,17,13,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;;s14s16;;s18;s18;t1;s15s16s19;s17;s13s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s23;s22;/rC:-.5301,11.7475,0;-.1642,10.056,0;-1.8154,10.5886,0;-.4727,9.0993,0;-2.124,9.6319,0;-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;-.8371,10.7958,0;-1.4542,8.8824,0;-1.7612,7.9307,0;-2.3783,6.0174,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;-.2232,12.6992,0;.5008,1.5426,0;2.7127,-.3666,0;-2.6852,5.0656,0;.3245,10.1617,0;-2.1503,10.9599,0;-.1363,8.7295,0;-2.6131,9.5283,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates CHEMBL104669_p7;CHEMBL318801_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104669_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104669_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104669_p7.sdf

Formula	C₂₀H₂₃N₂O₂
MW	323.41
InChIKey	XZKDSZJJFHAYFJ-ZGJYJADSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.21288
PSA	57.69
MR	98.7485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.20296
PM7_Total_Energy_ev	-3722.35629
PM7_Electronic_Energy_ev	-26909.93068
PM7_Dipole_Debye	33.95383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.004
PM7_LUMO_Energy_ev	-3.987
PM7_COSMO_Area_square_ang	378.43
PM7_COSMO_Volue_cubic_ang	412.13
PM7_Electron_Affinity_ev	3.987
PM7_Ionization_Energy_ev	11.004
PM7_Energy_Gap_ev	7.017
PM7_Global_Hardness_ev	3.5085
PM7_Global_Softness_ev	0.2850220892119139
PM7_Chemical_Potential_ev	-7.4955
PM7_Electronigativity_ev	7.4955
PM7_Back_Donation_Energy_ev	-0.877125
PM7_Electrophilicity_ev	8.00662964942283
OPENEYE_Name	4-[4-[3-[(1~{S},3~{R})-3-hydroxypyrrolidin-1-ium-1-yl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3CCC(C3)O
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1)OCCC[N@H+]1CC[C@H](C1)O
InChI	1/C20H22N2O2/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-22-12-10-19(23)15-22/h2-9,19,23H,1,10-13,15H2/p+1/fC20H23N2O2/h22H/q+1
InChI_3D	1S/C20H22N2O2/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-22-12-10-19(23)15-22/h2-9,19,23H,1,10-13,15H2/p+1/t19-/m1/s1
AuxInfo	1/1/N:18,2,3,4,5,6,7,8,9,14,19,15,20,1,16,10,11,12,17,13,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;;s14s16;;s18;s18;t1;s15s16s19;s17;s13s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s23;s22;/rC:-.5301,11.7475,0;-.1642,10.056,0;-1.8154,10.5886,0;-.4727,9.0993,0;-2.124,9.6319,0;-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;-.8371,10.7958,0;-1.4542,8.8824,0;-1.7612,7.9307,0;-2.3783,6.0174,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;-.2232,12.6992,0;.5008,1.5426,0;2.7127,-.3666,0;-2.6852,5.0656,0;.3245,10.1617,0;-2.1503,10.9599,0;-.1363,8.7295,0;-2.6131,9.5283,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	CHEMBL104669_p7;CHEMBL318801_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104669_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104669_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104669_p7.sdf