CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16205_p0 (12911)

Formula C₁₄H₂₂N₂O

MW 234.34

InChIKey RPCVIAXDAUMJJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.2709

PSA 34.15

MR 72.4637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.17271

PM7_Total_Energy_ev -2683.76376

PM7_Electronic_Energy_ev -18167.40941

PM7_Dipole_Debye 6.00531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 302.19

PM7_COSMO_Volue_cubic_ang 323.59

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.5880949370742408

OPENEYE_Name (~{E},2~{S})-5-(5-isopropoxy-3-pyridyl)-~{N}-methyl-pent-4-en-2-amine

SMILES c1c(cncc1OC(C)C)C=CCC(C)NC

Canonical_SMILES CN[C@H](C/C=C/c1cncc(c1)OC(C)C)C

InChI 1/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3

InChI_3D 1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/b7-5+/t12-/m0/s1

AuxInfo 1/0/N:9,10,8,11,7,12,6,1,2,3,14,13,4,5,16,15,17/E:(1,2)/rA:39cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;s4;w6;;;;;s7;s8s12;s9s10;d2s3;s11s13;s5s14;s1;s2;s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-4.3272,-2.5075,0;3.0983,-.3718,0;3.4663,.9937,0;-1.9607,-2.8701,0;-2.5966,-1.505,0;-3.4619,-2.0063,0;2.5995,.495,0;0,2.0104,0;-2.9607,-2.8716,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,.2456,0;-1.298,-1.2531,0;-4.5779,-2.0749,0;-4.0766,-2.9402,0;-4.7599,-2.7582,0;3.5317,-.1224,0;2.6649,-.6211,0;3.3477,-.8051,0;3.7157,.5604,0;3.2169,1.4271,0;3.8997,1.2431,0;-1.96,-3.3701,0;-1.9614,-2.3701,0;-1.4607,-2.8694,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;-3.7126,-1.5736,0;2.3502,.9284,0;-3.2101,-3.3049,0;

Duplicates DB16205_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16205_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16205_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16205_p0.sdf

Formula	C₁₄H₂₂N₂O
MW	234.34
InChIKey	RPCVIAXDAUMJJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.2709
PSA	34.15
MR	72.4637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.17271
PM7_Total_Energy_ev	-2683.76376
PM7_Electronic_Energy_ev	-18167.40941
PM7_Dipole_Debye	6.00531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	302.19
PM7_COSMO_Volue_cubic_ang	323.59
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.5880949370742408
OPENEYE_Name	(~{E},2~{S})-5-(5-isopropoxy-3-pyridyl)-~{N}-methyl-pent-4-en-2-amine
SMILES	c1c(cncc1OC(C)C)C=CCC(C)NC
Canonical_SMILES	CN[C@H](C/C=C/c1cncc(c1)OC(C)C)C
InChI	1/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3
InChI_3D	1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/b7-5+/t12-/m0/s1
AuxInfo	1/0/N:9,10,8,11,7,12,6,1,2,3,14,13,4,5,16,15,17/E:(1,2)/rA:39cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;s4;w6;;;;;s7;s8s12;s9s10;d2s3;s11s13;s5s14;s1;s2;s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-4.3272,-2.5075,0;3.0983,-.3718,0;3.4663,.9937,0;-1.9607,-2.8701,0;-2.5966,-1.505,0;-3.4619,-2.0063,0;2.5995,.495,0;0,2.0104,0;-2.9607,-2.8716,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,.2456,0;-1.298,-1.2531,0;-4.5779,-2.0749,0;-4.0766,-2.9402,0;-4.7599,-2.7582,0;3.5317,-.1224,0;2.6649,-.6211,0;3.3477,-.8051,0;3.7157,.5604,0;3.2169,1.4271,0;3.8997,1.2431,0;-1.96,-3.3701,0;-1.9614,-2.3701,0;-1.4607,-2.8694,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;-3.7126,-1.5736,0;2.3502,.9284,0;-3.2101,-3.3049,0;
Duplicates	DB16205_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16205_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16205_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16205_p0.sdf