CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108269_p0 (8836)

Formula C₁₇H₂₆N₂

MW 258.41

InChIKey FQDJWUOORZTXGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 3.8515

PSA 15.6

MR 87.86

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.2043

PM7_Total_Energy_ev -2811.42849

PM7_Electronic_Energy_ev -21087.19502

PM7_Dipole_Debye 3.52375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev 0.088

PM7_COSMO_Area_square_ang 335.59

PM7_COSMO_Volue_cubic_ang 357.91

PM7_Electron_Affinity_ev -0.088

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -4.1195

PM7_Electronigativity_ev 4.1195

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 2.0166702614379086

OPENEYE_Name (~{Z})-~{N}-pentyl-1-(2-phenylethyl)pyrrolidin-2-imine

SMILES c1ccc(cc1)CCN2C(=NCCCCC)CCC2

Canonical_SMILES CCCCC/N=C1/CCCN1CCc1ccccc1

InChI 1/C17H26N2/c1-2-3-7-13-18-17-11-8-14-19(17)15-12-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3

InChI_3D 1S/C17H26N2/c1-2-3-7-13-18-17-11-8-14-19(17)15-12-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3/b18-17-

AuxInfo 1/0/N:11,13,14,1,2,3,15,9,4,5,8,12,16,10,17,6,7,18,19/E:(5,6)(9,10)/rA:45nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;;s6;s11;s13;s14;s15;s12;w7s16;s7s10s17;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.4931,6.553,0;1.3614,6.0568,0;-.3736,6.0542,0;1.3629,5.0516,0;-.3721,5.049,0;.4962,4.5426,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-4.972,-2.0868,0;.4977,3.5426,0;-4.2292,-1.4173,0;-3.4863,-.7479,0;-2.7434,-.0784,0;-2.0006,.591,0;.4993,2.5426,0;-1.2577,1.2604,0;.5008,1.5426,0;.4924,7.053,0;1.7937,6.3081,0;-.8066,6.3041,0;1.7971,4.8036,0;-.8054,4.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-4.6373,-2.4582,0;-5.3067,-1.7153,0;-5.3435,-2.4215,0;.9977,3.5434,0;-.0023,3.5418,0;-4.5639,-1.0459,0;-3.8944,-1.7888,0;-3.821,-.3764,0;-3.1516,-1.1193,0;-3.0781,.293,0;-2.4087,-.4499,0;-2.3353,.9624,0;-1.6658,.2196,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates CHEMBL108269_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108269_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108269_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108269_p0.sdf

Formula	C₁₇H₂₆N₂
MW	258.41
InChIKey	FQDJWUOORZTXGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	3.8515
PSA	15.6
MR	87.86
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.2043
PM7_Total_Energy_ev	-2811.42849
PM7_Electronic_Energy_ev	-21087.19502
PM7_Dipole_Debye	3.52375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	0.088
PM7_COSMO_Area_square_ang	335.59
PM7_COSMO_Volue_cubic_ang	357.91
PM7_Electron_Affinity_ev	-0.088
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-4.1195
PM7_Electronigativity_ev	4.1195
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	2.0166702614379086
OPENEYE_Name	(~{Z})-~{N}-pentyl-1-(2-phenylethyl)pyrrolidin-2-imine
SMILES	c1ccc(cc1)CCN2C(=NCCCCC)CCC2
Canonical_SMILES	CCCCC/N=C1/CCCN1CCc1ccccc1
InChI	1/C17H26N2/c1-2-3-7-13-18-17-11-8-14-19(17)15-12-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3
InChI_3D	1S/C17H26N2/c1-2-3-7-13-18-17-11-8-14-19(17)15-12-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3/b18-17-
AuxInfo	1/0/N:11,13,14,1,2,3,15,9,4,5,8,12,16,10,17,6,7,18,19/E:(5,6)(9,10)/rA:45nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;;s6;s11;s13;s14;s15;s12;w7s16;s7s10s17;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.4931,6.553,0;1.3614,6.0568,0;-.3736,6.0542,0;1.3629,5.0516,0;-.3721,5.049,0;.4962,4.5426,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-4.972,-2.0868,0;.4977,3.5426,0;-4.2292,-1.4173,0;-3.4863,-.7479,0;-2.7434,-.0784,0;-2.0006,.591,0;.4993,2.5426,0;-1.2577,1.2604,0;.5008,1.5426,0;.4924,7.053,0;1.7937,6.3081,0;-.8066,6.3041,0;1.7971,4.8036,0;-.8054,4.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-4.6373,-2.4582,0;-5.3067,-1.7153,0;-5.3435,-2.4215,0;.9977,3.5434,0;-.0023,3.5418,0;-4.5639,-1.0459,0;-3.8944,-1.7888,0;-3.821,-.3764,0;-3.1516,-1.1193,0;-3.0781,.293,0;-2.4087,-.4499,0;-2.3353,.9624,0;-1.6658,.2196,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	CHEMBL108269_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108269_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108269_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108269_p0.sdf