CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37995_m1 (12207)

Formula C₁₇H₂₁N₂

MW 253.37

InChIKey JPZBIVKZLHGQNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 3.2304

PSA 7.12

MR 84.417

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.71563

PM7_Total_Energy_ev -2736.80068

PM7_Electronic_Energy_ev -18951.41092

PM7_Dipole_Debye 12.68303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev -4.887

PM7_COSMO_Area_square_ang 317.69

PM7_COSMO_Volue_cubic_ang 338.22

PM7_Electron_Affinity_ev 4.887

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 5.184

PM7_Global_Hardness_ev 2.592

PM7_Global_Softness_ev 0.38580246913580246

PM7_Chemical_Potential_ev -7.479

PM7_Electronigativity_ev 7.479

PM7_Back_Donation_Energy_ev -0.648

PM7_Electrophilicity_ev 10.790015625

OPENEYE_Name 4-[(~{E})-2-(1-ethylpyridin-1-ium-4-yl)vinyl]-~{N},~{N}-dimethyl-aniline

SMILES c1cc(ccc1C=Cc2cc[n+](cc2)CC)N(C)C

Canonical_SMILES CC[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C

InChI 1/C17H21N2/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3/h5-14H,4H2,1-3H3/q+1

InChI_3D 1S/C17H21N2/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3/h5-14H,4H2,1-3H3/q+1

AuxInfo 1/0/N:14,15,16,17,12,13,1,2,3,4,5,6,7,8,9,10,11,19,18/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:19+1/rA:40nCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s9;s10w12;;;;s14;s7d8s17;s11s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:1.7335,-2.9975,0;-.0015,-2.9975,0;1.7335,-4.0027,0;-.0015,-4.0027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.5,0;;.866,-4.5104,0;.866,-1.5,0;0,-1,0;-1,3.0104,0;1.7321,-6.0104,0;0,-6.0104,0;0,3.0104,0;0,2.0104,0;.866,-5.5104,0;2.1662,-2.7469,0;-.4341,-2.7469,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;-.433,-1.25,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1.9821,-5.5774,0;1.4821,-6.4434,0;2.1651,-6.2604,0;.25,-6.4434,0;-.25,-5.5774,0;-.433,-6.2604,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI37995_m1;ChEBI38006

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37995_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37995_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37995_m1.sdf

Formula	C₁₇H₂₁N₂
MW	253.37
InChIKey	JPZBIVKZLHGQNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	3.2304
PSA	7.12
MR	84.417
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.71563
PM7_Total_Energy_ev	-2736.80068
PM7_Electronic_Energy_ev	-18951.41092
PM7_Dipole_Debye	12.68303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	-4.887
PM7_COSMO_Area_square_ang	317.69
PM7_COSMO_Volue_cubic_ang	338.22
PM7_Electron_Affinity_ev	4.887
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	5.184
PM7_Global_Hardness_ev	2.592
PM7_Global_Softness_ev	0.38580246913580246
PM7_Chemical_Potential_ev	-7.479
PM7_Electronigativity_ev	7.479
PM7_Back_Donation_Energy_ev	-0.648
PM7_Electrophilicity_ev	10.790015625
OPENEYE_Name	4-[(~{E})-2-(1-ethylpyridin-1-ium-4-yl)vinyl]-~{N},~{N}-dimethyl-aniline
SMILES	c1cc(ccc1C=Cc2cc[n+](cc2)CC)N(C)C
Canonical_SMILES	CC[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C
InChI	1/C17H21N2/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3/h5-14H,4H2,1-3H3/q+1
InChI_3D	1S/C17H21N2/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3/h5-14H,4H2,1-3H3/q+1
AuxInfo	1/0/N:14,15,16,17,12,13,1,2,3,4,5,6,7,8,9,10,11,19,18/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:19+1/rA:40nCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s9;s10w12;;;;s14;s7d8s17;s11s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:1.7335,-2.9975,0;-.0015,-2.9975,0;1.7335,-4.0027,0;-.0015,-4.0027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.5,0;;.866,-4.5104,0;.866,-1.5,0;0,-1,0;-1,3.0104,0;1.7321,-6.0104,0;0,-6.0104,0;0,3.0104,0;0,2.0104,0;.866,-5.5104,0;2.1662,-2.7469,0;-.4341,-2.7469,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;-.433,-1.25,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1.9821,-5.5774,0;1.4821,-6.4434,0;2.1651,-6.2604,0;.25,-6.4434,0;-.25,-5.5774,0;-.433,-6.2604,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI37995_m1;ChEBI38006
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37995_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37995_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37995_m1.sdf