CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07807_p0 (7293)

Formula C₁₅H₂₃NO₃

MW 265.35

InChIKey NKARZGURZMIRMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 0.203

PSA 63.93

MR 78.0464

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.64337

PM7_Total_Energy_ev -3224.98647

PM7_Electronic_Energy_ev -22725.31721

PM7_Dipole_Debye 2.62967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev 0.265

PM7_COSMO_Area_square_ang 306.55

PM7_COSMO_Volue_cubic_ang 343.84

PM7_Electron_Affinity_ev -0.265

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 9.256

PM7_Global_Hardness_ev 4.628

PM7_Global_Softness_ev 0.21607605877268798

PM7_Chemical_Potential_ev -4.363

PM7_Electronigativity_ev 4.363

PM7_Back_Donation_Energy_ev -1.157

PM7_Electrophilicity_ev 2.056586970613656

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

SMILES c1ccc(cc1)CCCN2CC(C(C(C2)O)O)CO

Canonical_SMILES OC[C@H]1CN(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

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/t13-,14-,15-/m1/s1

AuxInfo 1/0/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)/rA:42cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,8.0208,0;.8675,7.5233,0;-.8675,7.5233,0;.8675,6.5181,0;-.8675,6.5181,0;0,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,5.0104,0;-1.4629,-1.1481,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.5912,.7997,0;1.1236,-1.3417,0;-1.8031,-2.0885,0;0,8.5208,0;1.3001,7.7739,0;-1.3002,7.7739,0;1.3012,6.2694,0;-1.3012,6.2694,0;-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;.5,5.0104,0;-.5,5.0104,0;-.9927,-1.3182,0;-1.933,-.978,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.9122,.4164,0;.9521,-1.8113,0;-1.4809,-2.4709,0;

Duplicates DB07807_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07807_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07807_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07807_p0.sdf

Formula	C₁₅H₂₃NO₃
MW	265.35
InChIKey	NKARZGURZMIRMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	0.203
PSA	63.93
MR	78.0464
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.64337
PM7_Total_Energy_ev	-3224.98647
PM7_Electronic_Energy_ev	-22725.31721
PM7_Dipole_Debye	2.62967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	0.265
PM7_COSMO_Area_square_ang	306.55
PM7_COSMO_Volue_cubic_ang	343.84
PM7_Electron_Affinity_ev	-0.265
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	9.256
PM7_Global_Hardness_ev	4.628
PM7_Global_Softness_ev	0.21607605877268798
PM7_Chemical_Potential_ev	-4.363
PM7_Electronigativity_ev	4.363
PM7_Back_Donation_Energy_ev	-1.157
PM7_Electrophilicity_ev	2.056586970613656
OPENEYE_Name	(1~{R},3~{R},4~{R},5~{R})-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol
SMILES	c1ccc(cc1)CCCN2CC(C(C(C2)O)O)CO
Canonical_SMILES	OC[C@H]1CN(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
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/t13-,14-,15-/m1/s1
AuxInfo	1/0/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)/rA:42cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,8.0208,0;.8675,7.5233,0;-.8675,7.5233,0;.8675,6.5181,0;-.8675,6.5181,0;0,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,5.0104,0;-1.4629,-1.1481,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.5912,.7997,0;1.1236,-1.3417,0;-1.8031,-2.0885,0;0,8.5208,0;1.3001,7.7739,0;-1.3002,7.7739,0;1.3012,6.2694,0;-1.3012,6.2694,0;-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;.5,5.0104,0;-.5,5.0104,0;-.9927,-1.3182,0;-1.933,-.978,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.9122,.4164,0;.9521,-1.8113,0;-1.4809,-2.4709,0;
Duplicates	DB07807_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07807_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07807_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07807_p0.sdf