CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106596_s0_p7 (6971)

Formula C₂₁H₂₅N₂O₂

MW 337.44

InChIKey BTQCFHMSBTVCNT-HYUWJFMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

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 3.49

logP 3.60298

PSA 57.69

MR 103.556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.99093

PM7_Total_Energy_ev -3872.60996

PM7_Electronic_Energy_ev -30615.23159

PM7_Dipole_Debye 21.81442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.563

PM7_LUMO_Energy_ev -3.723

PM7_COSMO_Area_square_ang 377.47

PM7_COSMO_Volue_cubic_ang 438.25

PM7_Electron_Affinity_ev 3.723

PM7_Ionization_Energy_ev 11.563

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -7.643

PM7_Electronigativity_ev 7.643

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 7.45095012755102

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

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

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

InChI 1/C21H24N2O2/c22-15-17-4-6-18(7-5-17)19-8-10-21(11-9-19)25-14-2-13-23-12-1-3-20(24)16-23/h4-11,20,24H,1-3,12-14,16H2/p+1/fC21H25N2O2/h23H/q+1

InChI_3D 1S/C21H24N2O2/c22-15-17-4-6-18(7-5-17)19-8-10-21(11-9-19)25-14-2-13-23-12-1-3-20(24)16-23/h4-11,20,24H,1-3,12-14,16H2/p+1/t20-/m0/s1

AuxInfo 1/1/N:14,19,15,2,3,4,5,6,7,8,9,16,20,21,1,17,10,11,12,18,13,22,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s14;;s15s17;;s19;s19;t1;s16s17s20;s18;s13s21;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s24;s23;/rC:-.6721,12.2452,0;-.3658,10.5419,0;-1.9973,11.1321,0;-.7077,9.5967,0;-2.3392,10.1869,0;-1.3898,7.711,0;-3.0213,8.3012,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.0123,11.3048,0;-1.6962,9.4143,0;-2.0363,8.474,0;-2.7202,6.5835,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-.3319,13.1856,0;0,2.0104,0;2.5912,.7997,0;-3.0604,5.6431,0;.1263,10.6304,0;-2.3189,11.515,0;-.3844,9.2152,0;-2.8317,10.1005,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.4085,6.3843,0;-3.8558,7.2696,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;2.9122,.4164,0;.3221,2.3928,0;

Duplicates CHEMBL106596_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106596_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106596_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106596_s0_p7.sdf

Formula	C₂₁H₂₅N₂O₂
MW	337.44
InChIKey	BTQCFHMSBTVCNT-HYUWJFMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
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	3.49
logP	3.60298
PSA	57.69
MR	103.556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.99093
PM7_Total_Energy_ev	-3872.60996
PM7_Electronic_Energy_ev	-30615.23159
PM7_Dipole_Debye	21.81442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.563
PM7_LUMO_Energy_ev	-3.723
PM7_COSMO_Area_square_ang	377.47
PM7_COSMO_Volue_cubic_ang	438.25
PM7_Electron_Affinity_ev	3.723
PM7_Ionization_Energy_ev	11.563
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-7.643
PM7_Electronigativity_ev	7.643
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	7.45095012755102
OPENEYE_Name	4-[4-[3-[(1~{S},3~{S})-3-hydroxypiperidin-1-ium-1-yl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3CCCC(C3)O
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1)OCCC[N@@H+]1CCC[C@@H](C1)O
InChI	1/C21H24N2O2/c22-15-17-4-6-18(7-5-17)19-8-10-21(11-9-19)25-14-2-13-23-12-1-3-20(24)16-23/h4-11,20,24H,1-3,12-14,16H2/p+1/fC21H25N2O2/h23H/q+1
InChI_3D	1S/C21H24N2O2/c22-15-17-4-6-18(7-5-17)19-8-10-21(11-9-19)25-14-2-13-23-12-1-3-20(24)16-23/h4-11,20,24H,1-3,12-14,16H2/p+1/t20-/m0/s1
AuxInfo	1/1/N:14,19,15,2,3,4,5,6,7,8,9,16,20,21,1,17,10,11,12,18,13,22,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s14;;s15s17;;s19;s19;t1;s16s17s20;s18;s13s21;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s24;s23;/rC:-.6721,12.2452,0;-.3658,10.5419,0;-1.9973,11.1321,0;-.7077,9.5967,0;-2.3392,10.1869,0;-1.3898,7.711,0;-3.0213,8.3012,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.0123,11.3048,0;-1.6962,9.4143,0;-2.0363,8.474,0;-2.7202,6.5835,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-.3319,13.1856,0;0,2.0104,0;2.5912,.7997,0;-3.0604,5.6431,0;.1263,10.6304,0;-2.3189,11.515,0;-.3844,9.2152,0;-2.8317,10.1005,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.4085,6.3843,0;-3.8558,7.2696,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;2.9122,.4164,0;.3221,2.3928,0;
Duplicates	CHEMBL106596_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106596_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106596_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106596_s0_p7.sdf