CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108269_p7 (8837)

Formula C₁₇H₂₇N₂

MW 259.41

InChIKey FQDJWUOORZTXGO-AEMFIFPGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.0657

PSA 27.09

MR 88.8227

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.66906

PM7_Total_Energy_ev -2819.22078

PM7_Electronic_Energy_ev -21431.78519

PM7_Dipole_Debye 7.0712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.149

PM7_LUMO_Energy_ev -3.901

PM7_COSMO_Area_square_ang 338.71

PM7_COSMO_Volue_cubic_ang 361.63

PM7_Electron_Affinity_ev 3.901

PM7_Ionization_Energy_ev 12.149

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -8.025

PM7_Electronigativity_ev 8.025

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 7.808029219204656

OPENEYE_Name (~{Z})-pentyl-[1-(2-phenylethyl)pyrrolidin-2-ylidene]ammonium

SMILES c1ccc(cc1)CCN2C(=[NH+]CCCCC)CCC2

Canonical_SMILES CCCCC/[NH]=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/p+1/fC17H27N2/h18H/q+1

InChI_3D 1S/C17H27N2/c1-2-3-7-13-18-17-11-8-14-19(17)15-12-16-9-5-4-6-10-16/h4-6,9-10,18H,2-3,7-8,11-15H2,1H3/b18-17-

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-5.3067,-1.7153,0;-4.6373,-2.4582,0;-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;-1.3618,1.7495,0;

Duplicates CHEMBL108269_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108269_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108269_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108269_p7.sdf

Formula	C₁₇H₂₇N₂
MW	259.41
InChIKey	FQDJWUOORZTXGO-AEMFIFPGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.0657
PSA	27.09
MR	88.8227
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.66906
PM7_Total_Energy_ev	-2819.22078
PM7_Electronic_Energy_ev	-21431.78519
PM7_Dipole_Debye	7.0712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.149
PM7_LUMO_Energy_ev	-3.901
PM7_COSMO_Area_square_ang	338.71
PM7_COSMO_Volue_cubic_ang	361.63
PM7_Electron_Affinity_ev	3.901
PM7_Ionization_Energy_ev	12.149
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-8.025
PM7_Electronigativity_ev	8.025
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	7.808029219204656
OPENEYE_Name	(~{Z})-pentyl-[1-(2-phenylethyl)pyrrolidin-2-ylidene]ammonium
SMILES	c1ccc(cc1)CCN2C(=[NH+]CCCCC)CCC2
Canonical_SMILES	CCCCC/[NH]=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/p+1/fC17H27N2/h18H/q+1
InChI_3D	1S/C17H27N2/c1-2-3-7-13-18-17-11-8-14-19(17)15-12-16-9-5-4-6-10-16/h4-6,9-10,18H,2-3,7-8,11-15H2,1H3/b18-17-
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-5.3067,-1.7153,0;-4.6373,-2.4582,0;-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;-1.3618,1.7495,0;
Duplicates	CHEMBL108269_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108269_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108269_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108269_p7.sdf