CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102452_p0 (2600)

Formula C₂₁H₂₅N₃O

MW 335.45

InChIKey GRJGKRWJSKONHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.05548

PSA 62.28

MR 104.138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.8742

PM7_Total_Energy_ev -3769.64058

PM7_Electronic_Energy_ev -29156.99606

PM7_Dipole_Debye 7.47966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 390.25

PM7_COSMO_Volue_cubic_ang 437.07

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.914565395095368

OPENEYE_Name 4-[4-[3-(4-amino-1-piperidyl)propoxy]phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCC(CC3)N

Canonical_SMILES NC1CCN(CC1)CCCOc1ccc(cc1)c1ccc(cc1)C#N

InChI 1/C21H25N3O/c22-16-17-2-4-18(5-3-17)19-6-8-21(9-7-19)25-15-1-12-24-13-10-20(23)11-14-24/h2-9,20H,1,10-15,23H2

InChI_3D 1S/C21H25N3O/c22-16-17-2-4-18(5-3-17)19-6-8-21(9-7-19)25-15-1-12-24-13-10-20(23)11-14-24/h2-9,20H,1,10-15,23H2

AuxInfo 1/0/N:19,2,3,4,5,6,7,8,9,14,15,20,16,17,21,1,10,11,12,18,13,22,24,23,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;;s14;s15;s14s15;;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;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;6.9462,10.0208,0;0,2.0104,0;1.1236,-1.3417,0;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;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.6161,-1.2553,0;.9521,-1.8113,0;

Duplicates CHEMBL102452_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102452_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102452_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102452_p0.sdf

Formula	C₂₁H₂₅N₃O
MW	335.45
InChIKey	GRJGKRWJSKONHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.05548
PSA	62.28
MR	104.138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.8742
PM7_Total_Energy_ev	-3769.64058
PM7_Electronic_Energy_ev	-29156.99606
PM7_Dipole_Debye	7.47966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	390.25
PM7_COSMO_Volue_cubic_ang	437.07
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.914565395095368
OPENEYE_Name	4-[4-[3-(4-amino-1-piperidyl)propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCC(CC3)N
Canonical_SMILES	NC1CCN(CC1)CCCOc1ccc(cc1)c1ccc(cc1)C#N
InChI	1/C21H25N3O/c22-16-17-2-4-18(5-3-17)19-6-8-21(9-7-19)25-15-1-12-24-13-10-20(23)11-14-24/h2-9,20H,1,10-15,23H2
InChI_3D	1S/C21H25N3O/c22-16-17-2-4-18(5-3-17)19-6-8-21(9-7-19)25-15-1-12-24-13-10-20(23)11-14-24/h2-9,20H,1,10-15,23H2
AuxInfo	1/0/N:19,2,3,4,5,6,7,8,9,14,15,20,16,17,21,1,10,11,12,18,13,22,24,23,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;;s14;s15;s14s15;;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;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;6.9462,10.0208,0;0,2.0104,0;1.1236,-1.3417,0;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;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.6161,-1.2553,0;.9521,-1.8113,0;
Duplicates	CHEMBL102452_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102452_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102452_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102452_p0.sdf