CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31849_m1_p0 (9834)

Formula C₁₉H₂₅N₃O

MW 311.43

InChIKey YYGZCHLVUTUNGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.7117

PSA 59.22

MR 94.9984

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.07162

PM7_Total_Energy_ev -3525.54789

PM7_Electronic_Energy_ev -28702.4421

PM7_Dipole_Debye 6.03887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 350.15

PM7_COSMO_Volue_cubic_ang 412.39

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 9.094

PM7_Global_Hardness_ev 4.547

PM7_Global_Softness_ev 0.21992522542335605

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.13675

PM7_Electrophilicity_ev 2.40021816582362

OPENEYE_Name (2~{S})-2-amino-~{N}-(2,6-dimethylphenyl)-~{N}-[3-(3-pyridyl)propyl]propanamide

SMILES c1cc(c(c(c1)C)N(C(=O)C(C)N)CCCc2cccnc2)C

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

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/t16-/m0/s1

AuxInfo 1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5937,-3.505,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;3.4605,-3.0063,0;0,2.0104,0;3.9592,-3.873,0;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;2.8431,-3.9384,0;2.3444,-3.0716,0;2.1604,-3.7544,0;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;3.7086,-4.3057,0;4.4592,-3.8737,0;

Duplicates ChEBI31849_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31849_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31849_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31849_m1_p0.sdf

Formula	C₁₉H₂₅N₃O
MW	311.43
InChIKey	YYGZCHLVUTUNGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.7117
PSA	59.22
MR	94.9984
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.07162
PM7_Total_Energy_ev	-3525.54789
PM7_Electronic_Energy_ev	-28702.4421
PM7_Dipole_Debye	6.03887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	350.15
PM7_COSMO_Volue_cubic_ang	412.39
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	9.094
PM7_Global_Hardness_ev	4.547
PM7_Global_Softness_ev	0.21992522542335605
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.13675
PM7_Electrophilicity_ev	2.40021816582362
OPENEYE_Name	(2~{S})-2-amino-~{N}-(2,6-dimethylphenyl)-~{N}-[3-(3-pyridyl)propyl]propanamide
SMILES	c1cc(c(c(c1)C)N(C(=O)C(C)N)CCCc2cccnc2)C
Canonical_SMILES	O=C(N(c1c(C)cccc1C)CCCc1cccnc1)[C@@H](N)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
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/t16-/m0/s1
AuxInfo	1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5937,-3.505,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;3.4605,-3.0063,0;0,2.0104,0;3.9592,-3.873,0;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;2.8431,-3.9384,0;2.3444,-3.0716,0;2.1604,-3.7544,0;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;3.7086,-4.3057,0;4.4592,-3.8737,0;
Duplicates	ChEBI31849_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31849_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31849_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31849_m1_p0.sdf