CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00473_s0_p7 (492)

Formula C₁₆H₂₄NO₂

MW 262.37

InChIKey DKLKMKYDWHYZTD-CRFDLBEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 2.128

PSA 42.91

MR 78.1229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.59639

PM7_Total_Energy_ev -3060.66573

PM7_Electronic_Energy_ev -22553.41426

PM7_Dipole_Debye 5.118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.674

PM7_LUMO_Energy_ev -3.63

PM7_COSMO_Area_square_ang 311.08

PM7_COSMO_Volue_cubic_ang 344.49

PM7_Electron_Affinity_ev 3.63

PM7_Ionization_Energy_ev 12.674

PM7_Energy_Gap_ev 9.044

PM7_Global_Hardness_ev 4.522

PM7_Global_Softness_ev 0.22114108801415303

PM7_Chemical_Potential_ev -8.152

PM7_Electronigativity_ev 8.152

PM7_Back_Donation_Energy_ev -1.1305

PM7_Electrophilicity_ev 7.347977001326846

OPENEYE_Name [(2~{R})-2-benzoyloxypropyl]-cyclohexyl-ammonium

SMILES c1ccc(cc1)C(=O)OC(C)C[NH2+]C2CCCCC2

Canonical_SMILES C[C@H](C[NH2+]C1CCCCC1)OC(=O)c1ccccc1

InChI 1/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/p+1/fC16H24NO2/h17H/q+1

InChI_3D 1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:14,1,8,2,3,9,10,4,5,11,12,15,16,6,13,7,17,18,19/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;s10;s11s12;;;s14s15;s13s15;d7;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-6.1535,5.8057,0;-5.2141,6.1486,0;-6.332,4.8217,0;-4.4454,5.501,0;-5.5632,4.1741,0;-4.616,4.5104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;-2.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.6535,5.8072,0;-6.2399,6.2982,0;-5.4641,6.5816,0;-4.8308,6.4696,0;-6.5833,4.3894,0;-6.8012,4.9945,0;-4.1954,5.934,0;-3.9752,5.3309,0;-5.3158,3.7396,0;-5.9475,3.8542,0;-4.5311,4.0177,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-.866,5.0104,0;-2.866,5.0104,0;-2.866,4.0104,0;

Duplicates DB00473_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00473_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00473_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00473_s0_p7.sdf

Formula	C₁₆H₂₄NO₂
MW	262.37
InChIKey	DKLKMKYDWHYZTD-CRFDLBEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	2.128
PSA	42.91
MR	78.1229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.59639
PM7_Total_Energy_ev	-3060.66573
PM7_Electronic_Energy_ev	-22553.41426
PM7_Dipole_Debye	5.118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.674
PM7_LUMO_Energy_ev	-3.63
PM7_COSMO_Area_square_ang	311.08
PM7_COSMO_Volue_cubic_ang	344.49
PM7_Electron_Affinity_ev	3.63
PM7_Ionization_Energy_ev	12.674
PM7_Energy_Gap_ev	9.044
PM7_Global_Hardness_ev	4.522
PM7_Global_Softness_ev	0.22114108801415303
PM7_Chemical_Potential_ev	-8.152
PM7_Electronigativity_ev	8.152
PM7_Back_Donation_Energy_ev	-1.1305
PM7_Electrophilicity_ev	7.347977001326846
OPENEYE_Name	[(2~{R})-2-benzoyloxypropyl]-cyclohexyl-ammonium
SMILES	c1ccc(cc1)C(=O)OC(C)C[NH2+]C2CCCCC2
Canonical_SMILES	C[C@H](C[NH2+]C1CCCCC1)OC(=O)c1ccccc1
InChI	1/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/p+1/fC16H24NO2/h17H/q+1
InChI_3D	1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:14,1,8,2,3,9,10,4,5,11,12,15,16,6,13,7,17,18,19/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;s10;s11s12;;;s14s15;s13s15;d7;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-6.1535,5.8057,0;-5.2141,6.1486,0;-6.332,4.8217,0;-4.4454,5.501,0;-5.5632,4.1741,0;-4.616,4.5104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;-2.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.6535,5.8072,0;-6.2399,6.2982,0;-5.4641,6.5816,0;-4.8308,6.4696,0;-6.5833,4.3894,0;-6.8012,4.9945,0;-4.1954,5.934,0;-3.9752,5.3309,0;-5.3158,3.7396,0;-5.9475,3.8542,0;-4.5311,4.0177,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-.866,5.0104,0;-2.866,5.0104,0;-2.866,4.0104,0;
Duplicates	DB00473_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00473_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00473_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00473_s0_p7.sdf