CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05592_s0_p0 (5513)

Formula C₁₉H₂₃NO

MW 281.4

InChIKey BOTHKNZTGGXFEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.5283

PSA 12.47

MR 86.487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.67891

PM7_Total_Energy_ev -3124.6761

PM7_Electronic_Energy_ev -25369.19033

PM7_Dipole_Debye 2.36889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev 0.236

PM7_COSMO_Area_square_ang 313.27

PM7_COSMO_Volue_cubic_ang 372.36

PM7_Electron_Affinity_ev -0.236

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 9.041

PM7_Global_Hardness_ev 4.5205

PM7_Global_Softness_ev 0.22121446742616968

PM7_Chemical_Potential_ev -4.2845

PM7_Electronigativity_ev 4.2845

PM7_Back_Donation_Energy_ev -1.130125

PM7_Electrophilicity_ev 2.030410380488884

OPENEYE_Name 1-[(3~{R})-2,2-diphenyltetrahydrofuran-3-yl]-~{N},~{N}-dimethyl-methanamine

SMILES c1ccc(cc1)C2(C(CCO2)CN(C)C)c3ccccc3

Canonical_SMILES CN(C[C@H]1CCOC1(c1ccccc1)c1ccccc1)C

InChI 1/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3

InChI_3D 1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/t18-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,9,10,13,14,19,11,12,15,16,20,21/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)/rA:44cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s11s12s15;;;s15;s17s18s19;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:3.197,4.2064,0;4.7459,-.5837,0;3.6986,3.3413,0;2.1969,4.2104,0;3.9376,-1.1724,0;4.646,.4114,0;3.195,2.4713,0;1.6934,3.3404,0;3.02,-.762,0;3.7284,.8218,0;2.1899,2.4664,0;2.9108,.2372,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.8183,-1.4948,0;2.5119,-1.8576,0;1.9793,-.2095,0;1.7698,-1.1873,0;.5008,1.5426,0;3.4474,4.6391,0;5.2024,-.7878,0;4.1986,3.3415,0;1.948,4.644,0;3.9897,-1.6697,0;5.0515,.704,0;3.4459,2.0387,0;1.1934,3.3424,0;2.6158,-1.0563,0;3.6785,1.3193,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;.9488,-.4972,0;.6645,-1.019,0;.972,-1.9706,0;.3425,-1.6485,0;2.8471,-1.4866,0;2.1767,-2.2287,0;2.8829,-2.1928,0;2.4682,-.3142,0;2.0841,.2794,0;

Duplicates DB05592_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05592_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05592_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05592_s0_p0.sdf

Formula	C₁₉H₂₃NO
MW	281.4
InChIKey	BOTHKNZTGGXFEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.5283
PSA	12.47
MR	86.487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.67891
PM7_Total_Energy_ev	-3124.6761
PM7_Electronic_Energy_ev	-25369.19033
PM7_Dipole_Debye	2.36889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	0.236
PM7_COSMO_Area_square_ang	313.27
PM7_COSMO_Volue_cubic_ang	372.36
PM7_Electron_Affinity_ev	-0.236
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	9.041
PM7_Global_Hardness_ev	4.5205
PM7_Global_Softness_ev	0.22121446742616968
PM7_Chemical_Potential_ev	-4.2845
PM7_Electronigativity_ev	4.2845
PM7_Back_Donation_Energy_ev	-1.130125
PM7_Electrophilicity_ev	2.030410380488884
OPENEYE_Name	1-[(3~{R})-2,2-diphenyltetrahydrofuran-3-yl]-~{N},~{N}-dimethyl-methanamine
SMILES	c1ccc(cc1)C2(C(CCO2)CN(C)C)c3ccccc3
Canonical_SMILES	CN(C[C@H]1CCOC1(c1ccccc1)c1ccccc1)C
InChI	1/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3
InChI_3D	1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/t18-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,9,10,13,14,19,11,12,15,16,20,21/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)/rA:44cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s11s12s15;;;s15;s17s18s19;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:3.197,4.2064,0;4.7459,-.5837,0;3.6986,3.3413,0;2.1969,4.2104,0;3.9376,-1.1724,0;4.646,.4114,0;3.195,2.4713,0;1.6934,3.3404,0;3.02,-.762,0;3.7284,.8218,0;2.1899,2.4664,0;2.9108,.2372,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.8183,-1.4948,0;2.5119,-1.8576,0;1.9793,-.2095,0;1.7698,-1.1873,0;.5008,1.5426,0;3.4474,4.6391,0;5.2024,-.7878,0;4.1986,3.3415,0;1.948,4.644,0;3.9897,-1.6697,0;5.0515,.704,0;3.4459,2.0387,0;1.1934,3.3424,0;2.6158,-1.0563,0;3.6785,1.3193,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;.9488,-.4972,0;.6645,-1.019,0;.972,-1.9706,0;.3425,-1.6485,0;2.8471,-1.4866,0;2.1767,-2.2287,0;2.8829,-2.1928,0;2.4682,-.3142,0;2.0841,.2794,0;
Duplicates	DB05592_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05592_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05592_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05592_s0_p0.sdf