CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01550_s0 (1767)

Formula C₁₂H₁₆N₂

MW 188.27

InChIKey IQUFSXIQAFPIMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.51178

PSA 35.82

MR 57.9937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.95629

PM7_Total_Energy_ev -2061.71415

PM7_Electronic_Energy_ev -12507.87617

PM7_Dipole_Debye 3.77115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev 0.144

PM7_COSMO_Area_square_ang 250.7

PM7_COSMO_Volue_cubic_ang 265

PM7_Electron_Affinity_ev -0.144

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 9.595

PM7_Global_Hardness_ev 4.7975

PM7_Global_Softness_ev 0.20844189682126107

PM7_Chemical_Potential_ev -4.6535

PM7_Electronigativity_ev 4.6535

PM7_Back_Donation_Energy_ev -1.199375

PM7_Electrophilicity_ev 2.256911125586243

OPENEYE_Name 3-[[(1~{R})-1-methyl-2-phenyl-ethyl]amino]propanenitrile

SMILES C(#N)CCNC(C)Cc1ccccc1

Canonical_SMILES C[C@H](Cc1ccccc1)NCCC#N

InChI 1/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3

InChI_3D 1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:8,2,3,4,9,5,6,1,11,10,12,7,13,14/E:(3,4)(6,7)/rA:30cCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;s1;s7;s9;s8s10;t1;s11s12;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:-3.5981,5.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;-2.7321,5.0104,0;0,3.0104,0;-1.866,4.5104,0;-1,3.0104,0;-4.4641,6.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;-2.9821,4.5774,0;-2.4821,5.4434,0;0,3.5104,0;.5,3.0104,0;-2.116,4.0774,0;-1.616,4.9434,0;-1,2.5104,0;-.567,4.2604,0;

Duplicates DB01550_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01550_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01550_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01550_s0.sdf

Formula	C₁₂H₁₆N₂
MW	188.27
InChIKey	IQUFSXIQAFPIMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.51178
PSA	35.82
MR	57.9937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.95629
PM7_Total_Energy_ev	-2061.71415
PM7_Electronic_Energy_ev	-12507.87617
PM7_Dipole_Debye	3.77115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	0.144
PM7_COSMO_Area_square_ang	250.7
PM7_COSMO_Volue_cubic_ang	265
PM7_Electron_Affinity_ev	-0.144
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	9.595
PM7_Global_Hardness_ev	4.7975
PM7_Global_Softness_ev	0.20844189682126107
PM7_Chemical_Potential_ev	-4.6535
PM7_Electronigativity_ev	4.6535
PM7_Back_Donation_Energy_ev	-1.199375
PM7_Electrophilicity_ev	2.256911125586243
OPENEYE_Name	3-[[(1~{R})-1-methyl-2-phenyl-ethyl]amino]propanenitrile
SMILES	C(#N)CCNC(C)Cc1ccccc1
Canonical_SMILES	C[C@H](Cc1ccccc1)NCCC#N
InChI	1/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3
InChI_3D	1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:8,2,3,4,9,5,6,1,11,10,12,7,13,14/E:(3,4)(6,7)/rA:30cCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;s1;s7;s9;s8s10;t1;s11s12;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:-3.5981,5.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;-2.7321,5.0104,0;0,3.0104,0;-1.866,4.5104,0;-1,3.0104,0;-4.4641,6.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;-2.9821,4.5774,0;-2.4821,5.4434,0;0,3.5104,0;.5,3.0104,0;-2.116,4.0774,0;-1.616,4.9434,0;-1,2.5104,0;-.567,4.2604,0;
Duplicates	DB01550_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01550_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01550_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01550_s0.sdf