CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111909_m2_p0 (13009)

Formula C₂₁H₂₆N₂

MW 306.45

InChIKey MEVNWEXHXSTUGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 4.2828

PSA 15.27

MR 102.168

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.66048

PM7_Total_Energy_ev -3301.53962

PM7_Electronic_Energy_ev -25297.64431

PM7_Dipole_Debye 3.09131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 373.93

PM7_COSMO_Volue_cubic_ang 412.75

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -4.4405

PM7_Electronigativity_ev 4.4405

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 2.284560334839532

OPENEYE_Name 1-benzyl-~{N}-[(~{E})-cinnamyl]piperidin-4-amine

SMILES c1ccc(cc1)C=CCNC2CCN(CC2)Cc3ccccc3

Canonical_SMILES c1ccc(cc1)/C=C/CNC1CCN(CC1)Cc1ccccc1

InChI 1/C21H26N2/c1-3-8-19(9-4-1)12-7-15-22-21-13-16-23(17-14-21)18-20-10-5-2-6-11-20/h1-12,21-22H,13-18H2

InChI_3D 1S/C21H26N2/c1-3-8-19(9-4-1)12-7-15-22-21-13-16-23(17-14-21)18-20-10-5-2-6-11-20/h1-12,21-22H,13-18H2/b12-7+

AuxInfo 1/0/N:1,2,3,4,5,6,14,7,8,9,10,13,15,16,21,17,18,20,11,12,19,23,22/E:(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;;;s15;s16;s15s16;s12;s14;s17s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;/rC:-1.5796,-6.2209,0;0,6.0208,0;-.5941,-6.0511,0;-2.2239,-5.4561,0;.8675,5.5233,0;-.8675,5.5233,0;-.2494,-5.1068,0;-1.8792,-4.5119,0;.8675,4.5181,0;-.8675,4.5181,0;-.8902,-4.3324,0;0,4.0104,0;-.5473,-3.3931,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;.7807,-2.281,0;0,2.0104,0;1.1236,-1.3417,0;-1.7511,-6.6906,0;0,6.5208,0;-.2736,-6.4349,0;-2.7163,-5.5432,0;1.3001,5.7739,0;-1.3002,5.7739,0;.2433,-5.022,0;-2.2013,-4.1295,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.8683,-3.0098,0;.7587,-3.6037,0;-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;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;1.6161,-1.2553,0;

Duplicates CHEMBL111909_m2_p0;CHEMBL580142_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111909_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111909_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111909_m2_p0.sdf

Formula	C₂₁H₂₆N₂
MW	306.45
InChIKey	MEVNWEXHXSTUGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	4.2828
PSA	15.27
MR	102.168
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.66048
PM7_Total_Energy_ev	-3301.53962
PM7_Electronic_Energy_ev	-25297.64431
PM7_Dipole_Debye	3.09131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	373.93
PM7_COSMO_Volue_cubic_ang	412.75
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-4.4405
PM7_Electronigativity_ev	4.4405
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	2.284560334839532
OPENEYE_Name	1-benzyl-~{N}-[(~{E})-cinnamyl]piperidin-4-amine
SMILES	c1ccc(cc1)C=CCNC2CCN(CC2)Cc3ccccc3
Canonical_SMILES	c1ccc(cc1)/C=C/CNC1CCN(CC1)Cc1ccccc1
InChI	1/C21H26N2/c1-3-8-19(9-4-1)12-7-15-22-21-13-16-23(17-14-21)18-20-10-5-2-6-11-20/h1-12,21-22H,13-18H2
InChI_3D	1S/C21H26N2/c1-3-8-19(9-4-1)12-7-15-22-21-13-16-23(17-14-21)18-20-10-5-2-6-11-20/h1-12,21-22H,13-18H2/b12-7+
AuxInfo	1/0/N:1,2,3,4,5,6,14,7,8,9,10,13,15,16,21,17,18,20,11,12,19,23,22/E:(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;;;s15;s16;s15s16;s12;s14;s17s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;/rC:-1.5796,-6.2209,0;0,6.0208,0;-.5941,-6.0511,0;-2.2239,-5.4561,0;.8675,5.5233,0;-.8675,5.5233,0;-.2494,-5.1068,0;-1.8792,-4.5119,0;.8675,4.5181,0;-.8675,4.5181,0;-.8902,-4.3324,0;0,4.0104,0;-.5473,-3.3931,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;.7807,-2.281,0;0,2.0104,0;1.1236,-1.3417,0;-1.7511,-6.6906,0;0,6.5208,0;-.2736,-6.4349,0;-2.7163,-5.5432,0;1.3001,5.7739,0;-1.3002,5.7739,0;.2433,-5.022,0;-2.2013,-4.1295,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.8683,-3.0098,0;.7587,-3.6037,0;-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;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;1.6161,-1.2553,0;
Duplicates	CHEMBL111909_m2_p0;CHEMBL580142_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111909_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111909_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111909_m2_p0.sdf