CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34370 (10900)

Formula C₁₇H₂₂N₂

MW 254.37

InChIKey JNRLEMMIVRBKJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

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 4.13

logP 3.4094

PSA 6.48

MR 84.309

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.25311

PM7_Total_Energy_ev -2756.66452

PM7_Electronic_Energy_ev -19869.90865

PM7_Dipole_Debye 2.63416

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -7.491

PM7_LUMO_Energy_ev 0.704

PM7_COSMO_Area_square_ang 313.87

PM7_COSMO_Volue_cubic_ang 341.83

PM7_Electron_Affinity_ev -0.704

PM7_Ionization_Energy_ev 7.491

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -3.3935

PM7_Electronigativity_ev 3.3935

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 1.4052278523489934

OPENEYE_Name 4-[[4-(dimethylamino)phenyl]methyl]-~{N},~{N}-dimethyl-aniline

SMILES c1cc(ccc1Cc2ccc(cc2)N(C)C)N(C)C

Canonical_SMILES CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C

InChI 1/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3

InChI_3D 1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,17,9,10,11,12,18,19/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/rA:41nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9s10;s11s13s14;s12s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-2.4975,0;.8675,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-3.5027,0;.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;-.866,3.5104,0;.866,3.5104,0;.866,-5.5104,0;-.866,-5.5104,0;0,-1,0;0,3.0104,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-2.2469,0;1.3002,-2.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-3.7514,0;1.3012,-3.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;1.116,-5.0774,0;.616,-5.9434,0;1.299,-5.7604,0;-.616,-5.9434,0;-1.116,-5.0774,0;-1.299,-5.7604,0;-.5,-1,0;.5,-1,0;

Duplicates ChEBI34370

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34370.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34370.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34370.sdf

Formula	C₁₇H₂₂N₂
MW	254.37
InChIKey	JNRLEMMIVRBKJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
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	4.13
logP	3.4094
PSA	6.48
MR	84.309
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.25311
PM7_Total_Energy_ev	-2756.66452
PM7_Electronic_Energy_ev	-19869.90865
PM7_Dipole_Debye	2.63416
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-7.491
PM7_LUMO_Energy_ev	0.704
PM7_COSMO_Area_square_ang	313.87
PM7_COSMO_Volue_cubic_ang	341.83
PM7_Electron_Affinity_ev	-0.704
PM7_Ionization_Energy_ev	7.491
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-3.3935
PM7_Electronigativity_ev	3.3935
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	1.4052278523489934
OPENEYE_Name	4-[[4-(dimethylamino)phenyl]methyl]-~{N},~{N}-dimethyl-aniline
SMILES	c1cc(ccc1Cc2ccc(cc2)N(C)C)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C
InChI	1/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3
InChI_3D	1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,17,9,10,11,12,18,19/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/rA:41nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9s10;s11s13s14;s12s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-2.4975,0;.8675,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-3.5027,0;.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;-.866,3.5104,0;.866,3.5104,0;.866,-5.5104,0;-.866,-5.5104,0;0,-1,0;0,3.0104,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-2.2469,0;1.3002,-2.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-3.7514,0;1.3012,-3.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;1.116,-5.0774,0;.616,-5.9434,0;1.299,-5.7604,0;-.616,-5.9434,0;-1.116,-5.0774,0;-1.299,-5.7604,0;-.5,-1,0;.5,-1,0;
Duplicates	ChEBI34370
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34370.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34370.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34370.sdf