CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2665_p7 (743)

Formula C₁₉H₂₅N₃

MW 295.43

InChIKey QXAITBQSYVNQDR-OEOIAFKXNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 5.3002

PSA 50.94

MR 98.6804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 423.14164

PM7_Total_Energy_ev -3213.06431

PM7_Electronic_Energy_ev -25466.54734

PM7_Dipole_Debye 6.52634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.076

PM7_LUMO_Energy_ev -9.246

PM7_COSMO_Area_square_ang 356.17

PM7_COSMO_Volue_cubic_ang 392.8

PM7_Electron_Affinity_ev 9.246

PM7_Ionization_Energy_ev 15.076

PM7_Energy_Gap_ev 5.83

PM7_Global_Hardness_ev 2.915

PM7_Global_Softness_ev 0.34305317324185247

PM7_Chemical_Potential_ev -12.161

PM7_Electronigativity_ev 12.161

PM7_Back_Donation_Energy_ev -0.72875

PM7_Electrophilicity_ev 25.36705334476844

OPENEYE_Name (~{E})-(2,4-dimethylphenyl)-[[[(~{E})-(2,4-dimethylphenyl)iminiomethyl]-methyl-amino]methylene]ammonium

SMILES c1cc(c(cc1C)C)[NH+]=CN(C=[NH+]c2ccc(cc2C)C)C

Canonical_SMILES CN(/C=[NH]/c1ccc(cc1C)C)/C=[NH]/c1ccc(cc1C)C

InChI 1/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/p+2/fC19H25N3/h20-21H/q+2

InChI_3D 1S/C19H25N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13,20-21H,1-5H3/b20-12+,21-13+

AuxInfo 1/1/N:15,16,17,18,19,1,2,3,4,5,6,13,14,7,8,9,10,11,12,20,21,22/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+N+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;;s7;s8;s9;s10;;s11w13;s12w14;s13s14s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:-.8675,.4975,0;4.3406,6.5181,0;-.8675,1.5027,0;3.47,6.0155,0;.8675,.4975,0;5.2081,5.0156,0;;5.2052,6.0156,0;.8675,1.5027,0;4.3375,4.513,0;0,2.0104,0;3.4641,5.0104,0;.866,3.5104,0;1.7321,5.0104,0;0,-1,0;6.0712,6.5156,0;2.3856,2.3732,0;4.3405,3.513,0;0,5.0104,0;0,3.0104,0;2.5981,4.5104,0;.866,4.5104,0;-1.3001,.2469,0;4.3413,7.0181,0;-1.3012,1.7514,0;3.0378,6.2668,0;1.3001,.2469,0;5.6414,4.7662,0;1.299,3.2604,0;1.7321,5.5104,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.8212,6.9486,0;6.3212,6.0826,0;6.5042,6.7656,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;3.8405,3.5115,0;4.8405,3.5145,0;4.342,3.013,0;.25,5.4434,0;-.25,4.5774,0;-.433,5.2604,0;-.433,3.2604,0;2.5981,4.0104,0;

Duplicates ChEBI2665_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2665_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2665_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2665_p7.sdf

Formula	C₁₉H₂₅N₃
MW	295.43
InChIKey	QXAITBQSYVNQDR-OEOIAFKXNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	5.3002
PSA	50.94
MR	98.6804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	423.14164
PM7_Total_Energy_ev	-3213.06431
PM7_Electronic_Energy_ev	-25466.54734
PM7_Dipole_Debye	6.52634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.076
PM7_LUMO_Energy_ev	-9.246
PM7_COSMO_Area_square_ang	356.17
PM7_COSMO_Volue_cubic_ang	392.8
PM7_Electron_Affinity_ev	9.246
PM7_Ionization_Energy_ev	15.076
PM7_Energy_Gap_ev	5.83
PM7_Global_Hardness_ev	2.915
PM7_Global_Softness_ev	0.34305317324185247
PM7_Chemical_Potential_ev	-12.161
PM7_Electronigativity_ev	12.161
PM7_Back_Donation_Energy_ev	-0.72875
PM7_Electrophilicity_ev	25.36705334476844
OPENEYE_Name	(~{E})-(2,4-dimethylphenyl)-[[[(~{E})-(2,4-dimethylphenyl)iminiomethyl]-methyl-amino]methylene]ammonium
SMILES	c1cc(c(cc1C)C)[NH+]=CN(C=[NH+]c2ccc(cc2C)C)C
Canonical_SMILES	CN(/C=[NH]/c1ccc(cc1C)C)/C=[NH]/c1ccc(cc1C)C
InChI	1/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/p+2/fC19H25N3/h20-21H/q+2
InChI_3D	1S/C19H25N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13,20-21H,1-5H3/b20-12+,21-13+
AuxInfo	1/1/N:15,16,17,18,19,1,2,3,4,5,6,13,14,7,8,9,10,11,12,20,21,22/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+N+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;;s7;s8;s9;s10;;s11w13;s12w14;s13s14s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:-.8675,.4975,0;4.3406,6.5181,0;-.8675,1.5027,0;3.47,6.0155,0;.8675,.4975,0;5.2081,5.0156,0;;5.2052,6.0156,0;.8675,1.5027,0;4.3375,4.513,0;0,2.0104,0;3.4641,5.0104,0;.866,3.5104,0;1.7321,5.0104,0;0,-1,0;6.0712,6.5156,0;2.3856,2.3732,0;4.3405,3.513,0;0,5.0104,0;0,3.0104,0;2.5981,4.5104,0;.866,4.5104,0;-1.3001,.2469,0;4.3413,7.0181,0;-1.3012,1.7514,0;3.0378,6.2668,0;1.3001,.2469,0;5.6414,4.7662,0;1.299,3.2604,0;1.7321,5.5104,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.8212,6.9486,0;6.3212,6.0826,0;6.5042,6.7656,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;3.8405,3.5115,0;4.8405,3.5145,0;4.342,3.013,0;.25,5.4434,0;-.25,4.5774,0;-.433,5.2604,0;-.433,3.2604,0;2.5981,4.0104,0;
Duplicates	ChEBI2665_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2665_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2665_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2665_p7.sdf