CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11584_s0_p7 (9304)

Formula C₁₈H₂₂NO

MW 268.38

InChIKey XSWHNYGMWWVAIE-YORUQHMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.6076

PSA 36.84

MR 86.5402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.77952

PM7_Total_Energy_ev -2982.98896

PM7_Electronic_Energy_ev -23578.31962

PM7_Dipole_Debye 7.19138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.635

PM7_LUMO_Energy_ev -3.269

PM7_COSMO_Area_square_ang 295.23

PM7_COSMO_Volue_cubic_ang 348.29

PM7_Electron_Affinity_ev 3.269

PM7_Ionization_Energy_ev 12.635

PM7_Energy_Gap_ev 9.366

PM7_Global_Hardness_ev 4.683

PM7_Global_Softness_ev 0.21353833013025839

PM7_Chemical_Potential_ev -7.952

PM7_Electronigativity_ev 7.952

PM7_Back_Donation_Energy_ev -1.17075

PM7_Electrophilicity_ev 6.751473841554559

OPENEYE_Name diphenyl-[(2~{S})-piperidin-1-ium-2-yl]methanol

SMILES c1ccc(cc1)C(c2ccccc2)(C3CCCC[NH2+]3)O

Canonical_SMILES OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCC[NH2+]1

InChI 1/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2/p+1/fC18H22NO/h19H/q+1

InChI_3D 1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2/p+1/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,15,16,11,12,17,18,19,20/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;s11s12s17;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;s19;/rC:5.001,1.8448,0;2.7725,6.6733,0;4.8341,2.8308,0;4.2343,1.2028,0;1.7865,6.5064,0;3.4145,5.9066,0;3.8909,3.1783,0;3.2911,1.5503,0;1.439,5.5632,0;3.067,4.9634,0;3.1146,2.5398,0;2.0775,4.7869,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;.5342,3.4905,0;5.4702,1.6719,0;2.9454,7.1425,0;5.2189,3.1501,0;4.3199,.7101,0;1.4672,6.8912,0;3.9072,5.9922,0;3.8075,3.6713,0;2.9077,1.2292,0;.946,5.4798,0;3.388,4.58,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.4493,3.9833,0;.3221,2.3928,0;

Duplicates DB11584_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11584_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11584_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11584_s0_p7.sdf

Formula	C₁₈H₂₂NO
MW	268.38
InChIKey	XSWHNYGMWWVAIE-YORUQHMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.6076
PSA	36.84
MR	86.5402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.77952
PM7_Total_Energy_ev	-2982.98896
PM7_Electronic_Energy_ev	-23578.31962
PM7_Dipole_Debye	7.19138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.635
PM7_LUMO_Energy_ev	-3.269
PM7_COSMO_Area_square_ang	295.23
PM7_COSMO_Volue_cubic_ang	348.29
PM7_Electron_Affinity_ev	3.269
PM7_Ionization_Energy_ev	12.635
PM7_Energy_Gap_ev	9.366
PM7_Global_Hardness_ev	4.683
PM7_Global_Softness_ev	0.21353833013025839
PM7_Chemical_Potential_ev	-7.952
PM7_Electronigativity_ev	7.952
PM7_Back_Donation_Energy_ev	-1.17075
PM7_Electrophilicity_ev	6.751473841554559
OPENEYE_Name	diphenyl-[(2~{S})-piperidin-1-ium-2-yl]methanol
SMILES	c1ccc(cc1)C(c2ccccc2)(C3CCCC[NH2+]3)O
Canonical_SMILES	OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCC[NH2+]1
InChI	1/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2/p+1/fC18H22NO/h19H/q+1
InChI_3D	1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2/p+1/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,15,16,11,12,17,18,19,20/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;s11s12s17;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;s19;/rC:5.001,1.8448,0;2.7725,6.6733,0;4.8341,2.8308,0;4.2343,1.2028,0;1.7865,6.5064,0;3.4145,5.9066,0;3.8909,3.1783,0;3.2911,1.5503,0;1.439,5.5632,0;3.067,4.9634,0;3.1146,2.5398,0;2.0775,4.7869,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;.5342,3.4905,0;5.4702,1.6719,0;2.9454,7.1425,0;5.2189,3.1501,0;4.3199,.7101,0;1.4672,6.8912,0;3.9072,5.9922,0;3.8075,3.6713,0;2.9077,1.2292,0;.946,5.4798,0;3.388,4.58,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.4493,3.9833,0;.3221,2.3928,0;
Duplicates	DB11584_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11584_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11584_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11584_s0_p7.sdf