CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12472_p0 (10235)

Formula C₁₃H₂₀N₂O₂

MW 236.31

InChIKey PTVWPYVOOKLBCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 0.1647

PSA 46.94

MR 74.6396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.82591

PM7_Total_Energy_ev -2828.71168

PM7_Electronic_Energy_ev -18939.15575

PM7_Dipole_Debye 1.53606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.116

PM7_LUMO_Energy_ev 0.355

PM7_COSMO_Area_square_ang 277.34

PM7_COSMO_Volue_cubic_ang 303.2

PM7_Electron_Affinity_ev -0.355

PM7_Ionization_Energy_ev 8.116

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -3.8805

PM7_Electronigativity_ev 3.8805

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 1.7776272281902963

OPENEYE_Name (2~{S})-3-(4-phenylpiperazin-1-yl)propane-1,2-diol

SMILES c1ccc(cc1)N2CCN(CC2)CC(CO)O

Canonical_SMILES OC[C@H](CN1CCN(CC1)c1ccccc1)O

InChI 1/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2

InChI_3D 1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,9,10,7,8,11,12,6,13,15,14,16,17/E:(2,3)(4,5)(6,7)(8,9)/rA:37cCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;;s11s12;s6s7s8;s9s10s11;s12;s13;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.1326,3.5126,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;.4344,5.7626,0;-.3826,3.0796,0;

Duplicates DB12472_p0;DB13785_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12472_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12472_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12472_p0.sdf

Formula	C₁₃H₂₀N₂O₂
MW	236.31
InChIKey	PTVWPYVOOKLBCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	0.1647
PSA	46.94
MR	74.6396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.82591
PM7_Total_Energy_ev	-2828.71168
PM7_Electronic_Energy_ev	-18939.15575
PM7_Dipole_Debye	1.53606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.116
PM7_LUMO_Energy_ev	0.355
PM7_COSMO_Area_square_ang	277.34
PM7_COSMO_Volue_cubic_ang	303.2
PM7_Electron_Affinity_ev	-0.355
PM7_Ionization_Energy_ev	8.116
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-3.8805
PM7_Electronigativity_ev	3.8805
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	1.7776272281902963
OPENEYE_Name	(2~{S})-3-(4-phenylpiperazin-1-yl)propane-1,2-diol
SMILES	c1ccc(cc1)N2CCN(CC2)CC(CO)O
Canonical_SMILES	OC[C@H](CN1CCN(CC1)c1ccccc1)O
InChI	1/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2
InChI_3D	1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,9,10,7,8,11,12,6,13,15,14,16,17/E:(2,3)(4,5)(6,7)(8,9)/rA:37cCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;;s11s12;s6s7s8;s9s10s11;s12;s13;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.1326,3.5126,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;.4344,5.7626,0;-.3826,3.0796,0;
Duplicates	DB12472_p0;DB13785_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12472_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12472_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12472_p0.sdf