CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7571 (3388)

Formula C₁₂H₁₇N

MW 175.27

InChIKey DHQABWCNLXWKMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 2.7354

PSA 12.36

MR 63.273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.14122

PM7_Total_Energy_ev -1888.67897

PM7_Electronic_Energy_ev -10948.3444

PM7_Dipole_Debye 1.47099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 249.36

PM7_COSMO_Volue_cubic_ang 244.81

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 2.560902400195934

OPENEYE_Name 6-[(1~{E},3~{E},5~{E})-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine

SMILES C1(=NCCCC1)C=CC=CC=CC

Canonical_SMILES C/C=C/C=C/C=C/C1=NCCCC1

InChI 1/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3

InChI_3D 1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+

AuxInfo 1/0/N:12,7,6,5,4,3,9,10,2,8,11,1,13/rA:30nCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:s1;w2;s3;w4;s5;w6;s1;s8;s9;s10;s7;d1s11;s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-1.7379,3.0001,0;-.8734,3.5027,0;-.8764,4.5027,0;-.0118,5.0052,0;-.0148,6.0052,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.8498,6.5078,0;0,2.0104,0;-2.1673,1.7489,0;-2.1717,3.2489,0;-.4397,3.254,0;-1.3101,4.7514,0;.4219,4.7565,0;-.4485,6.254,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5985,6.9401,0;1.1011,6.0755,0;1.2821,6.7591,0;

Duplicates ChEBI7571

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7571.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7571.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7571.sdf

Formula	C₁₂H₁₇N
MW	175.27
InChIKey	DHQABWCNLXWKMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	2.7354
PSA	12.36
MR	63.273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.14122
PM7_Total_Energy_ev	-1888.67897
PM7_Electronic_Energy_ev	-10948.3444
PM7_Dipole_Debye	1.47099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	249.36
PM7_COSMO_Volue_cubic_ang	244.81
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	2.560902400195934
OPENEYE_Name	6-[(1~{E},3~{E},5~{E})-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine
SMILES	C1(=NCCCC1)C=CC=CC=CC
Canonical_SMILES	C/C=C/C=C/C=C/C1=NCCCC1
InChI	1/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3
InChI_3D	1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+
AuxInfo	1/0/N:12,7,6,5,4,3,9,10,2,8,11,1,13/rA:30nCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:s1;w2;s3;w4;s5;w6;s1;s8;s9;s10;s7;d1s11;s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-1.7379,3.0001,0;-.8734,3.5027,0;-.8764,4.5027,0;-.0118,5.0052,0;-.0148,6.0052,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.8498,6.5078,0;0,2.0104,0;-2.1673,1.7489,0;-2.1717,3.2489,0;-.4397,3.254,0;-1.3101,4.7514,0;.4219,4.7565,0;-.4485,6.254,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5985,6.9401,0;1.1011,6.0755,0;1.2821,6.7591,0;
Duplicates	ChEBI7571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7571.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7571.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7571.sdf