CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40951_p0 (12964)

Formula C₁₇H₂₃N₃

MW 269.39

InChIKey SGTJPINAQYDQHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.567

PSA 32.5

MR 87.0164

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.06174

PM7_Total_Energy_ev -2956.14317

PM7_Electronic_Energy_ev -22012.1936

PM7_Dipole_Debye 4.54922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.538

PM7_LUMO_Energy_ev 0.502

PM7_COSMO_Area_square_ang 322.9

PM7_COSMO_Volue_cubic_ang 356.1

PM7_Electron_Affinity_ev -0.502

PM7_Ionization_Energy_ev 7.538

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -3.518

PM7_Electronigativity_ev 3.518

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 1.5393437810945274

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

SMILES c1cc(ccc1C(c2ccc(cc2)N(C)C)N)N(C)C

Canonical_SMILES NC(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C

InChI 1/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3

InChI_3D 1S/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/rA:43nCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9s10;s17;s11s13s14;s12s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-3.9975,0;.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-5.0027,0;.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;-.866,3.5104,0;.866,3.5104,0;.866,-7.7604,0;-.866,-7.7604,0;0,-1.75,0;-1,-1.75,0;0,3.0104,0;0,-7.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-3.7469,0;1.3002,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-5.2514,0;1.3012,-5.2514,0;-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,-7.3274,0;.616,-8.1934,0;1.299,-8.0104,0;-.616,-8.1934,0;-1.116,-7.3274,0;-1.299,-8.0104,0;.5,-1.75,0;-1.25,-2.183,0;-1.25,-1.317,0;

Duplicates ChEBI40951_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40951_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40951_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40951_p0.sdf

Formula	C₁₇H₂₃N₃
MW	269.39
InChIKey	SGTJPINAQYDQHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.567
PSA	32.5
MR	87.0164
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.06174
PM7_Total_Energy_ev	-2956.14317
PM7_Electronic_Energy_ev	-22012.1936
PM7_Dipole_Debye	4.54922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.538
PM7_LUMO_Energy_ev	0.502
PM7_COSMO_Area_square_ang	322.9
PM7_COSMO_Volue_cubic_ang	356.1
PM7_Electron_Affinity_ev	-0.502
PM7_Ionization_Energy_ev	7.538
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-3.518
PM7_Electronigativity_ev	3.518
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	1.5393437810945274
OPENEYE_Name	4-[amino-[4-(dimethylamino)phenyl]methyl]-~{N},~{N}-dimethyl-aniline
SMILES	c1cc(ccc1C(c2ccc(cc2)N(C)C)N)N(C)C
Canonical_SMILES	NC(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
InChI	1/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3
InChI_3D	1S/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/rA:43nCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9s10;s17;s11s13s14;s12s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-3.9975,0;.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-5.0027,0;.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;-.866,3.5104,0;.866,3.5104,0;.866,-7.7604,0;-.866,-7.7604,0;0,-1.75,0;-1,-1.75,0;0,3.0104,0;0,-7.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-3.7469,0;1.3002,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-5.2514,0;1.3012,-5.2514,0;-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,-7.3274,0;.616,-8.1934,0;1.299,-8.0104,0;-.616,-8.1934,0;-1.116,-7.3274,0;-1.299,-8.0104,0;.5,-1.75,0;-1.25,-2.183,0;-1.25,-1.317,0;
Duplicates	ChEBI40951_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40951_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40951_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40951_p0.sdf