CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07807_p7 (7294)

Formula C₁₅H₂₄NO₃

MW 266.36

InChIKey NKARZGURZMIRMA-STUVADSBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 0.4172

PSA 65.13

MR 79.0091

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.49288

PM7_Total_Energy_ev -3232.19817

PM7_Electronic_Energy_ev -23130.23285

PM7_Dipole_Debye 6.29531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.087

PM7_LUMO_Energy_ev -3.928

PM7_COSMO_Area_square_ang 309.03

PM7_COSMO_Volue_cubic_ang 347.64

PM7_Electron_Affinity_ev 3.928

PM7_Ionization_Energy_ev 12.087

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -8.0075

PM7_Electronigativity_ev 8.0075

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 7.858813120480451

OPENEYE_Name (1~{R},3~{R},4~{R},5~{R})-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-1-ium-3,4-diol

SMILES c1ccc(cc1)CCC[NH+]2CC(C(C(C2)O)O)CO

Canonical_SMILES OC[C@H]1C[N@@H+](CCCc2ccccc2)C[C@H]([C@@H]1O)O

InChI 1/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/p+1/fC15H24NO3/h16H/q+1

InChI_3D 1S/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/p+1/t13-,14-,15-/m1/s1

AuxInfo 1/1/N:1,2,3,14,4,5,12,15,7,8,13,6,9,10,11,16,19,17,18/E:(2,3)(5,6)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9s10;s6;s9;s12;s14;s7s8s15;s10;s11;s13;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s16;/rC:-4.3557,7.1806,0;-3.3717,7.3591,0;-4.6986,6.2412,0;-2.7241,6.5903,0;-4.0509,5.4725,0;-3.0604,5.6431,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-2.4161,4.8783,0;-1.4629,-1.1481,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;2.5912,.7997,0;1.1236,-1.3417,0;-1.8031,-2.0885,0;-4.6778,7.563,0;-3.2023,7.8295,0;-5.1909,6.1541,0;-2.2321,6.6795,0;-4.2224,5.0028,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.9122,.4164,0;.9521,-1.8113,0;-1.4809,-2.4709,0;.3221,2.3928,0;

Duplicates DB07807_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07807_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07807_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07807_p7.sdf

Formula	C₁₅H₂₄NO₃
MW	266.36
InChIKey	NKARZGURZMIRMA-STUVADSBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	0.4172
PSA	65.13
MR	79.0091
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.49288
PM7_Total_Energy_ev	-3232.19817
PM7_Electronic_Energy_ev	-23130.23285
PM7_Dipole_Debye	6.29531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.087
PM7_LUMO_Energy_ev	-3.928
PM7_COSMO_Area_square_ang	309.03
PM7_COSMO_Volue_cubic_ang	347.64
PM7_Electron_Affinity_ev	3.928
PM7_Ionization_Energy_ev	12.087
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-8.0075
PM7_Electronigativity_ev	8.0075
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	7.858813120480451
OPENEYE_Name	(1~{R},3~{R},4~{R},5~{R})-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-1-ium-3,4-diol
SMILES	c1ccc(cc1)CCC[NH+]2CC(C(C(C2)O)O)CO
Canonical_SMILES	OC[C@H]1C[N@@H+](CCCc2ccccc2)C[C@H]([C@@H]1O)O
InChI	1/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/p+1/fC15H24NO3/h16H/q+1
InChI_3D	1S/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/p+1/t13-,14-,15-/m1/s1
AuxInfo	1/1/N:1,2,3,14,4,5,12,15,7,8,13,6,9,10,11,16,19,17,18/E:(2,3)(5,6)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9s10;s6;s9;s12;s14;s7s8s15;s10;s11;s13;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s16;/rC:-4.3557,7.1806,0;-3.3717,7.3591,0;-4.6986,6.2412,0;-2.7241,6.5903,0;-4.0509,5.4725,0;-3.0604,5.6431,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-2.4161,4.8783,0;-1.4629,-1.1481,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;2.5912,.7997,0;1.1236,-1.3417,0;-1.8031,-2.0885,0;-4.6778,7.563,0;-3.2023,7.8295,0;-5.1909,6.1541,0;-2.2321,6.6795,0;-4.2224,5.0028,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.9122,.4164,0;.9521,-1.8113,0;-1.4809,-2.4709,0;.3221,2.3928,0;
Duplicates	DB07807_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07807_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07807_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07807_p7.sdf