CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31849_m1_p7 (9835)

Formula C₁₉H₂₆N₃O

MW 312.43

InChIKey YYGZCHLVUTUNGZ-ZUQRTCQFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.2946

PSA 60.84

MR 96.2561

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.50714

PM7_Total_Energy_ev -3532.68245

PM7_Electronic_Energy_ev -29133.07701

PM7_Dipole_Debye 16.25453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.811

PM7_LUMO_Energy_ev -3.682

PM7_COSMO_Area_square_ang 350.09

PM7_COSMO_Volue_cubic_ang 416.11

PM7_Electron_Affinity_ev 3.682

PM7_Ionization_Energy_ev 11.811

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -7.7465

PM7_Electronigativity_ev 7.7465

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 7.381998062492311

OPENEYE_Name [(1~{S})-2-[2,6-dimethyl-~{N}-[3-(3-pyridyl)propyl]anilino]-1-methyl-2-oxo-ethyl]ammonium

SMILES c1cc(c(c(c1)C)N(C(=O)C(C)[NH3+])CCCc2cccnc2)C

Canonical_SMILES O=C(N(c1c(C)cccc1C)CCCc1cccnc1)[C@@H]([NH3+])C

InChI 1/C19H25N3O/c1-14-7-4-8-15(2)18(14)22(19(23)16(3)20)12-6-10-17-9-5-11-21-13-17/h4-5,7-9,11,13,16H,6,10,12,20H2,1-3H3/p+1/fC19H26N3O/h20H/q+1

InChI_3D 1S/C19H25N3O/c1-14-7-4-8-15(2)18(14)22(19(23)16(3)20)12-6-10-17-9-5-11-21-13-17/h4-5,7-9,11,13,16H,6,10,12,20H2,1-3H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,17,3,4,5,16,6,18,7,9,10,19,8,11,12,21,20,22,23/E:(1,2)(7,8)(14,15)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s5d7;s3;d4;d9s10;;s9;s10;;s8;s16;s17;s12s15;d6s7;s19;s11s12s18;d12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;/rC:7.588,.368,0;-.8675,.4975,0;7.5895,-.6321,0;6.7242,.8717,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.7182,-1.1334,0;5.8529,.3704,0;5.8455,-.6347,0;4.3272,-2.5075,0;6.7197,-2.1334,0;4.9891,.8742,0;3.9592,-3.873,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;3.4605,-3.0063,0;0,2.0104,0;2.5937,-3.505,0;4.3287,-1.5075,0;5.1925,-3.0088,0;8.0214,.6173,0;-1.3001,.2469,0;8.0225,-.8821,0;6.7256,1.3717,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2197,-2.1327,0;6.2197,-2.1342,0;6.7205,-2.6334,0;4.7372,.4423,0;5.241,1.3061,0;4.5572,1.1261,0;3.5259,-4.1224,0;4.3926,-3.6236,0;4.2086,-4.3064,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;3.2128,-1.4389,0;3.714,-.5736,0;3.2111,-2.5729,0;2.8431,-3.9384,0;2.3444,-3.0716,0;2.1604,-3.7544,0;

Duplicates ChEBI31849_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31849_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31849_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31849_m1_p7.sdf

Formula	C₁₉H₂₆N₃O
MW	312.43
InChIKey	YYGZCHLVUTUNGZ-ZUQRTCQFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.2946
PSA	60.84
MR	96.2561
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.50714
PM7_Total_Energy_ev	-3532.68245
PM7_Electronic_Energy_ev	-29133.07701
PM7_Dipole_Debye	16.25453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.811
PM7_LUMO_Energy_ev	-3.682
PM7_COSMO_Area_square_ang	350.09
PM7_COSMO_Volue_cubic_ang	416.11
PM7_Electron_Affinity_ev	3.682
PM7_Ionization_Energy_ev	11.811
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-7.7465
PM7_Electronigativity_ev	7.7465
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	7.381998062492311
OPENEYE_Name	[(1~{S})-2-[2,6-dimethyl-~{N}-[3-(3-pyridyl)propyl]anilino]-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1cc(c(c(c1)C)N(C(=O)C(C)[NH3+])CCCc2cccnc2)C
Canonical_SMILES	O=C(N(c1c(C)cccc1C)CCCc1cccnc1)[C@@H]([NH3+])C
InChI	1/C19H25N3O/c1-14-7-4-8-15(2)18(14)22(19(23)16(3)20)12-6-10-17-9-5-11-21-13-17/h4-5,7-9,11,13,16H,6,10,12,20H2,1-3H3/p+1/fC19H26N3O/h20H/q+1
InChI_3D	1S/C19H25N3O/c1-14-7-4-8-15(2)18(14)22(19(23)16(3)20)12-6-10-17-9-5-11-21-13-17/h4-5,7-9,11,13,16H,6,10,12,20H2,1-3H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,17,3,4,5,16,6,18,7,9,10,19,8,11,12,21,20,22,23/E:(1,2)(7,8)(14,15)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s5d7;s3;d4;d9s10;;s9;s10;;s8;s16;s17;s12s15;d6s7;s19;s11s12s18;d12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;/rC:7.588,.368,0;-.8675,.4975,0;7.5895,-.6321,0;6.7242,.8717,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.7182,-1.1334,0;5.8529,.3704,0;5.8455,-.6347,0;4.3272,-2.5075,0;6.7197,-2.1334,0;4.9891,.8742,0;3.9592,-3.873,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;3.4605,-3.0063,0;0,2.0104,0;2.5937,-3.505,0;4.3287,-1.5075,0;5.1925,-3.0088,0;8.0214,.6173,0;-1.3001,.2469,0;8.0225,-.8821,0;6.7256,1.3717,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2197,-2.1327,0;6.2197,-2.1342,0;6.7205,-2.6334,0;4.7372,.4423,0;5.241,1.3061,0;4.5572,1.1261,0;3.5259,-4.1224,0;4.3926,-3.6236,0;4.2086,-4.3064,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;3.2128,-1.4389,0;3.714,-.5736,0;3.2111,-2.5729,0;2.8431,-3.9384,0;2.3444,-3.0716,0;2.1604,-3.7544,0;
Duplicates	ChEBI31849_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31849_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31849_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31849_m1_p7.sdf