CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00937_s0_p0 (1097)

Formula C₁₃H₁₉NO

MW 205.3

InChIKey XXEPPPIWZFICOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 2.5996

PSA 20.31

MR 63.5675

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.91051

PM7_Total_Energy_ev -2334.41945

PM7_Electronic_Energy_ev -15702.98605

PM7_Dipole_Debye 2.71596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 252.11

PM7_COSMO_Volue_cubic_ang 282.84

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.556675029585799

OPENEYE_Name (2~{S})-2-(diethylamino)-1-phenyl-propan-1-one

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

Canonical_SMILES CCN([C@H](C(=O)c1ccccc1)C)CC

InChI 1/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3

InChI_3D 1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m0/s1

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,4,5,13,6,7,14,15/E:(1,2)(4,5)(7,8)(9,10)/rA:34cCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8;s9;s7s10;s11s12s13;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.7321,6.0104,0;-3.4641,3.0104,0;-.366,4.3764,0;-1.7321,5.0104,0;-2.5981,3.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,6.0104,0;-1.2321,6.0104,0;-1.7321,6.5104,0;-3.7141,3.4434,0;-3.2141,2.5774,0;-3.8971,2.7604,0;.067,4.1264,0;-.799,4.6264,0;-.116,4.8094,0;-1.2321,5.0104,0;-2.2321,5.0104,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-1.116,3.0774,0;

Duplicates DB00937_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00937_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00937_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00937_s0_p0.sdf

Formula	C₁₃H₁₉NO
MW	205.3
InChIKey	XXEPPPIWZFICOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	2.5996
PSA	20.31
MR	63.5675
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.91051
PM7_Total_Energy_ev	-2334.41945
PM7_Electronic_Energy_ev	-15702.98605
PM7_Dipole_Debye	2.71596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	252.11
PM7_COSMO_Volue_cubic_ang	282.84
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.556675029585799
OPENEYE_Name	(2~{S})-2-(diethylamino)-1-phenyl-propan-1-one
SMILES	c1ccc(cc1)C(=O)C(C)N(CC)CC
Canonical_SMILES	CCN([C@H](C(=O)c1ccccc1)C)CC
InChI	1/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
InChI_3D	1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m0/s1
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,4,5,13,6,7,14,15/E:(1,2)(4,5)(7,8)(9,10)/rA:34cCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8;s9;s7s10;s11s12s13;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.7321,6.0104,0;-3.4641,3.0104,0;-.366,4.3764,0;-1.7321,5.0104,0;-2.5981,3.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,6.0104,0;-1.2321,6.0104,0;-1.7321,6.5104,0;-3.7141,3.4434,0;-3.2141,2.5774,0;-3.8971,2.7604,0;.067,4.1264,0;-.799,4.6264,0;-.116,4.8094,0;-1.2321,5.0104,0;-2.2321,5.0104,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-1.116,3.0774,0;
Duplicates	DB00937_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00937_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00937_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00937_s0_p0.sdf