CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04379 (4692)

Formula C₁₀H₁₃NO

MW 163.22

InChIKey YYPINKULTUCCJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.4717

PSA 20.31

MR 49.314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.65323

PM7_Total_Energy_ev -1885.10633

PM7_Electronic_Energy_ev -10696.52817

PM7_Dipole_Debye 4.27873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 203.31

PM7_COSMO_Volue_cubic_ang 219.58

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 9.322

PM7_Global_Hardness_ev 4.661

PM7_Global_Softness_ev 0.21454623471358078

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -1.16525

PM7_Electrophilicity_ev 2.3545617893155977

OPENEYE_Name ~{N}-methyl-~{N}-[(1~{S})-1-phenylethyl]formamide

SMILES c1ccc(cc1)C(C)N(C=O)C

Canonical_SMILES O=CN([C@H](c1ccccc1)C)C

InChI 1/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3

InChI_3D 1S/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:8,9,1,2,3,4,5,7,10,6,11,12/E:(4,5)(6,7)/rA:25cCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s8;s7s9s10;d7;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;1,3.0104,0;-.866,4.5104,0;0,3.0104,0;0,4.0104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,5.0104,0;1,2.5104,0;1,3.5104,0;1.5,3.0104,0;-1.116,4.0774,0;-1.299,4.7604,0;-.616,4.9434,0;-.5,3.0104,0;

Duplicates DB04379

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04379.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04379.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04379.sdf

Formula	C₁₀H₁₃NO
MW	163.22
InChIKey	YYPINKULTUCCJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.4717
PSA	20.31
MR	49.314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.65323
PM7_Total_Energy_ev	-1885.10633
PM7_Electronic_Energy_ev	-10696.52817
PM7_Dipole_Debye	4.27873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	203.31
PM7_COSMO_Volue_cubic_ang	219.58
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	9.322
PM7_Global_Hardness_ev	4.661
PM7_Global_Softness_ev	0.21454623471358078
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-1.16525
PM7_Electrophilicity_ev	2.3545617893155977
OPENEYE_Name	~{N}-methyl-~{N}-[(1~{S})-1-phenylethyl]formamide
SMILES	c1ccc(cc1)C(C)N(C=O)C
Canonical_SMILES	O=CN([C@H](c1ccccc1)C)C
InChI	1/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3
InChI_3D	1S/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:8,9,1,2,3,4,5,7,10,6,11,12/E:(4,5)(6,7)/rA:25cCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s8;s7s9s10;d7;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;1,3.0104,0;-.866,4.5104,0;0,3.0104,0;0,4.0104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,5.0104,0;1,2.5104,0;1,3.5104,0;1.5,3.0104,0;-1.116,4.0774,0;-1.299,4.7604,0;-.616,4.9434,0;-.5,3.0104,0;
Duplicates	DB04379
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04379.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04379.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04379.sdf