CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106596_s0_p0 (6970)

Formula C₂₁H₂₄N₂O₂

MW 336.43

InChIKey BTQCFHMSBTVCNT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.38878

PSA 56.49

MR 102.593

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.33392

PM7_Total_Energy_ev -3865.30057

PM7_Electronic_Energy_ev -29341.89842

PM7_Dipole_Debye 7.52038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 387.89

PM7_COSMO_Volue_cubic_ang 432.81

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.930409987669544

OPENEYE_Name 4-[4-[3-[(1~{S},3~{S})-3-hydroxy-1-piperidyl]propoxy]phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCCC(C3)O

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CCC[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

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/t20-/m0/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.0802,9.5208,0;5.2171,8.0208,0;4.3496,9.5233,0;4.3465,7.5182,0;3.479,9.0207,0;2.61,6.5156,0;1.7425,8.0181,0;1.7395,6.013,0;.872,7.5155,0;5.2142,9.0208,0;3.4731,8.0156,0;2.6071,7.5156,0;.866,6.5104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;6.9462,10.0208,0;0,2.0104,0;2.5912,.7997,0;0,6.0104,0;5.6504,7.7714,0;4.3503,10.0233,0;4.348,7.0182,0;3.0468,9.272,0;3.0434,6.2662,0;1.7432,8.5181,0;1.7409,5.513,0;.4397,7.7668,0;-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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;2.9122,.4164,0;

Duplicates CHEMBL106596_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106596_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106596_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106596_s0_p0.sdf

Formula	C₂₁H₂₄N₂O₂
MW	336.43
InChIKey	BTQCFHMSBTVCNT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.38878
PSA	56.49
MR	102.593
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.33392
PM7_Total_Energy_ev	-3865.30057
PM7_Electronic_Energy_ev	-29341.89842
PM7_Dipole_Debye	7.52038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	387.89
PM7_COSMO_Volue_cubic_ang	432.81
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.930409987669544
OPENEYE_Name	4-[4-[3-[(1~{S},3~{S})-3-hydroxy-1-piperidyl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCCC(C3)O
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CCC[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
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/t20-/m0/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.0802,9.5208,0;5.2171,8.0208,0;4.3496,9.5233,0;4.3465,7.5182,0;3.479,9.0207,0;2.61,6.5156,0;1.7425,8.0181,0;1.7395,6.013,0;.872,7.5155,0;5.2142,9.0208,0;3.4731,8.0156,0;2.6071,7.5156,0;.866,6.5104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;6.9462,10.0208,0;0,2.0104,0;2.5912,.7997,0;0,6.0104,0;5.6504,7.7714,0;4.3503,10.0233,0;4.348,7.0182,0;3.0468,9.272,0;3.0434,6.2662,0;1.7432,8.5181,0;1.7409,5.513,0;.4397,7.7668,0;-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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;2.9122,.4164,0;
Duplicates	CHEMBL106596_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106596_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106596_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106596_s0_p0.sdf