CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38007_m1 (12209)

Formula C₁₇H₂₁N₂

MW 253.37

InChIKey VZWMLCVBIUHDKX-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 4.3

logP 3.2304

PSA 7.12

MR 84.417

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.10708

PM7_Total_Energy_ev -2736.79086

PM7_Electronic_Energy_ev -19535.97607

PM7_Dipole_Debye 9.149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.291

PM7_LUMO_Energy_ev -4.834

PM7_COSMO_Area_square_ang 311.24

PM7_COSMO_Volue_cubic_ang 341.23

PM7_Electron_Affinity_ev 4.834

PM7_Ionization_Energy_ev 10.291

PM7_Energy_Gap_ev 5.457

PM7_Global_Hardness_ev 2.7285

PM7_Global_Softness_ev 0.3665017408832692

PM7_Chemical_Potential_ev -7.5625

PM7_Electronigativity_ev 7.5625

PM7_Back_Donation_Energy_ev -0.682125

PM7_Electrophilicity_ev 10.480374977093641

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

SMILES c1cc[n+](c(c1)C=Cc2ccc(cc2)N(C)C)CC

Canonical_SMILES CC[n+]1ccccc1/C=C/c1ccc(cc1)N(C)C

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

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

AuxInfo 1/0/N:14,15,16,17,1,2,7,3,4,12,5,6,13,8,9,10,11,19,18/E:(2,3)(8,9)(11,12)/CRV:19+1/rA:40nCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;s11w12;;;;s14;d8s11s17;s10s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;-.8675,.4975,0;3.2561,4.8707,0;4.1192,3.3656,0;4.1281,5.3707,0;4.9912,3.8656,0;.8675,.4975,0;-.8675,1.5027,0;3.2561,3.8707,0;5.0001,4.8707,0;.8675,1.5027,0;2.3886,3.3732,0;2.3856,2.3732,0;-1,3.0104,0;5.8705,6.3682,0;6.7321,4.8656,0;0,3.0104,0;0,2.0104,0;5.8676,5.3682,0;0,-.5,0;-1.3001,.2469,0;2.8235,5.1213,0;4.117,2.8656,0;4.1281,5.8707,0;5.4227,3.6131,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9563,3.6245,0;2.8179,2.1219,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;5.3705,6.3696,0;6.3705,6.3667,0;5.872,6.8682,0;6.9834,5.2979,0;6.4808,4.4333,0;7.1644,4.6143,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI38007_m1;ChEBI38008

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38007_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38007_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38007_m1.sdf

Formula	C₁₇H₂₁N₂
MW	253.37
InChIKey	VZWMLCVBIUHDKX-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	4.3
logP	3.2304
PSA	7.12
MR	84.417
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.10708
PM7_Total_Energy_ev	-2736.79086
PM7_Electronic_Energy_ev	-19535.97607
PM7_Dipole_Debye	9.149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.291
PM7_LUMO_Energy_ev	-4.834
PM7_COSMO_Area_square_ang	311.24
PM7_COSMO_Volue_cubic_ang	341.23
PM7_Electron_Affinity_ev	4.834
PM7_Ionization_Energy_ev	10.291
PM7_Energy_Gap_ev	5.457
PM7_Global_Hardness_ev	2.7285
PM7_Global_Softness_ev	0.3665017408832692
PM7_Chemical_Potential_ev	-7.5625
PM7_Electronigativity_ev	7.5625
PM7_Back_Donation_Energy_ev	-0.682125
PM7_Electrophilicity_ev	10.480374977093641
OPENEYE_Name	4-[(~{E})-2-(1-ethylpyridin-1-ium-2-yl)vinyl]-~{N},~{N}-dimethyl-aniline
SMILES	c1cc[n+](c(c1)C=Cc2ccc(cc2)N(C)C)CC
Canonical_SMILES	CC[n+]1ccccc1/C=C/c1ccc(cc1)N(C)C
InChI	1/C17H21N2/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3/h5-14H,4H2,1-3H3/q+1
InChI_3D	1S/C17H21N2/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3/h5-14H,4H2,1-3H3/q+1
AuxInfo	1/0/N:14,15,16,17,1,2,7,3,4,12,5,6,13,8,9,10,11,19,18/E:(2,3)(8,9)(11,12)/CRV:19+1/rA:40nCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;s11w12;;;;s14;d8s11s17;s10s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;-.8675,.4975,0;3.2561,4.8707,0;4.1192,3.3656,0;4.1281,5.3707,0;4.9912,3.8656,0;.8675,.4975,0;-.8675,1.5027,0;3.2561,3.8707,0;5.0001,4.8707,0;.8675,1.5027,0;2.3886,3.3732,0;2.3856,2.3732,0;-1,3.0104,0;5.8705,6.3682,0;6.7321,4.8656,0;0,3.0104,0;0,2.0104,0;5.8676,5.3682,0;0,-.5,0;-1.3001,.2469,0;2.8235,5.1213,0;4.117,2.8656,0;4.1281,5.8707,0;5.4227,3.6131,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9563,3.6245,0;2.8179,2.1219,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;5.3705,6.3696,0;6.3705,6.3667,0;5.872,6.8682,0;6.9834,5.2979,0;6.4808,4.4333,0;7.1644,4.6143,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI38007_m1;ChEBI38008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38007_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38007_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38007_m1.sdf