CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12472_p7 (10236)

Formula C₁₃H₂₁N₂O₂

MW 237.32

InChIKey PTVWPYVOOKLBCG-SMDSHRESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 0.3789

PSA 48.14

MR 75.6023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.89963

PM7_Total_Energy_ev -2836.21785

PM7_Electronic_Energy_ev -19596.59941

PM7_Dipole_Debye 8.89548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.253

PM7_LUMO_Energy_ev -3.739

PM7_COSMO_Area_square_ang 273.68

PM7_COSMO_Volue_cubic_ang 305.24

PM7_Electron_Affinity_ev 3.739

PM7_Ionization_Energy_ev 11.253

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -7.496

PM7_Electronigativity_ev 7.496

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 7.4780431195102475

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

SMILES c1ccc(cc1)N2CC[NH+](CC2)CC(CO)O

Canonical_SMILES OC[C@H](C[NH+]1CCN(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/p+1/fC13H21N2O2/h14H/q+1

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/p+1/t13-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:38cCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s15;/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;-.2601,2.851,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-2.1928,5.1454,0;-1.6691,2.9716,0;.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;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-.5219,3.9379,0;-2.6851,5.0577,0;-1.5814,2.4793,0;1.1895,1.895,0;

Duplicates DB12472_p7;DB13785_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12472_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12472_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12472_p7.sdf

Formula	C₁₃H₂₁N₂O₂
MW	237.32
InChIKey	PTVWPYVOOKLBCG-SMDSHRESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	0.3789
PSA	48.14
MR	75.6023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.89963
PM7_Total_Energy_ev	-2836.21785
PM7_Electronic_Energy_ev	-19596.59941
PM7_Dipole_Debye	8.89548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.253
PM7_LUMO_Energy_ev	-3.739
PM7_COSMO_Area_square_ang	273.68
PM7_COSMO_Volue_cubic_ang	305.24
PM7_Electron_Affinity_ev	3.739
PM7_Ionization_Energy_ev	11.253
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-7.496
PM7_Electronigativity_ev	7.496
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	7.4780431195102475
OPENEYE_Name	(2~{S})-3-(4-phenylpiperazin-1-ium-1-yl)propane-1,2-diol
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CC(CO)O
Canonical_SMILES	OC[C@H](C[NH+]1CCN(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/p+1/fC13H21N2O2/h14H/q+1
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/p+1/t13-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:38cCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s15;/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;-.2601,2.851,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-2.1928,5.1454,0;-1.6691,2.9716,0;.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;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-.5219,3.9379,0;-2.6851,5.0577,0;-1.5814,2.4793,0;1.1895,1.895,0;
Duplicates	DB12472_p7;DB13785_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12472_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12472_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12472_p7.sdf