CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111909_m2_p7 (13010)

Formula C₂₁H₂₈N₂

MW 308.47

InChIKey MEVNWEXHXSTUGM-SQJDLTMGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 3.0799

PSA 21.05

MR 104.388

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 407.31211

PM7_Total_Energy_ev -3313.44754

PM7_Electronic_Energy_ev -26110.80937

PM7_Dipole_Debye 8.17057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.973

PM7_LUMO_Energy_ev -6.753

PM7_COSMO_Area_square_ang 377.97

PM7_COSMO_Volue_cubic_ang 421.45

PM7_Electron_Affinity_ev 6.753

PM7_Ionization_Energy_ev 13.973

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -10.363

PM7_Electronigativity_ev 10.363

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 14.87420623268698

OPENEYE_Name (1-benzylpiperidin-1-ium-4-yl)-[(~{E})-cinnamyl]ammonium

SMILES c1ccc(cc1)C=CC[NH2+]C2CC[NH+](CC2)Cc3ccccc3

Canonical_SMILES c1ccc(cc1)/C=C/C[NH2+][C@@H]1CC[N@H+](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/p+2/fC21H28N2/h22-23H/q+2

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/p+2/b12-7+

AuxInfo 1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;/rC:5.3255,-5.0103,0;-3.0671,5.6511,0;4.341,-5.1858,0;5.6711,-4.0719,0;-2.0831,5.8295,0;-3.41,4.7117,0;3.6956,-4.4152,0;5.0257,-3.3012,0;-1.4355,5.0607,0;-2.7624,3.9429,0;4.0347,-3.469,0;-1.7718,4.1135,0;3.3926,-2.7023,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;0,2.0104,0;1.1236,-1.3417,0;5.6465,-5.3936,0;-3.3892,6.0334,0;4.1702,-5.6558,0;6.1637,-3.9862,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.2033,-4.503,0;5.1986,-2.8321,0;-.9435,5.15,0;-2.9338,3.4732,0;3.5641,-2.2326,0;2.2362,-3.3447,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;

Duplicates CHEMBL111909_m2_p7;CHEMBL580142_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111909_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111909_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111909_m2_p7.sdf

Formula	C₂₁H₂₈N₂
MW	308.47
InChIKey	MEVNWEXHXSTUGM-SQJDLTMGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	3.0799
PSA	21.05
MR	104.388
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	407.31211
PM7_Total_Energy_ev	-3313.44754
PM7_Electronic_Energy_ev	-26110.80937
PM7_Dipole_Debye	8.17057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.973
PM7_LUMO_Energy_ev	-6.753
PM7_COSMO_Area_square_ang	377.97
PM7_COSMO_Volue_cubic_ang	421.45
PM7_Electron_Affinity_ev	6.753
PM7_Ionization_Energy_ev	13.973
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-10.363
PM7_Electronigativity_ev	10.363
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	14.87420623268698
OPENEYE_Name	(1-benzylpiperidin-1-ium-4-yl)-[(~{E})-cinnamyl]ammonium
SMILES	c1ccc(cc1)C=CC[NH2+]C2CC[NH+](CC2)Cc3ccccc3
Canonical_SMILES	c1ccc(cc1)/C=C/C[NH2+][C@@H]1CC[N@H+](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/p+2/fC21H28N2/h22-23H/q+2
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/p+2/b12-7+
AuxInfo	1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;/rC:5.3255,-5.0103,0;-3.0671,5.6511,0;4.341,-5.1858,0;5.6711,-4.0719,0;-2.0831,5.8295,0;-3.41,4.7117,0;3.6956,-4.4152,0;5.0257,-3.3012,0;-1.4355,5.0607,0;-2.7624,3.9429,0;4.0347,-3.469,0;-1.7718,4.1135,0;3.3926,-2.7023,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;0,2.0104,0;1.1236,-1.3417,0;5.6465,-5.3936,0;-3.3892,6.0334,0;4.1702,-5.6558,0;6.1637,-3.9862,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.2033,-4.503,0;5.1986,-2.8321,0;-.9435,5.15,0;-2.9338,3.4732,0;3.5641,-2.2326,0;2.2362,-3.3447,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;
Duplicates	CHEMBL111909_m2_p7;CHEMBL580142_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111909_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111909_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111909_m2_p7.sdf