CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01146_p7 (1343)

Formula C₁₉H₂₄NO

MW 282.4

InChIKey OWQUZNMMYNAXSL-DCOBTPTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.0389

PSA 13.67

MR 91.4817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.81822

PM7_Total_Energy_ev -3132.22016

PM7_Electronic_Energy_ev -24760.22539

PM7_Dipole_Debye 19.07407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.539

PM7_LUMO_Energy_ev -3.899

PM7_COSMO_Area_square_ang 330.58

PM7_COSMO_Volue_cubic_ang 379.2

PM7_Electron_Affinity_ev 3.899

PM7_Ionization_Energy_ev 11.539

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -7.719

PM7_Electronigativity_ev 7.719

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 7.798816884816754

OPENEYE_Name 4-benzhydryloxy-1-methyl-piperidin-1-ium

SMILES c1ccc(cc1)C(c2ccccc2)OC3CC[NH+](CC3)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)OC(c1ccccc1)c1ccccc1

InChI 1/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/p+1/fC19H24NO/h20H/q+1

InChI_3D 1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/p+1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,17,19,20,21/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;;s11s12;s15s16s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s20;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;2.8892,-3.45,0;.424,-3.2319,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;0,2.0104,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.149,-1.7873,0;.3221,2.3928,0;

Duplicates DB01146_p7;DB15987_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01146_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01146_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01146_p7.sdf

Formula	C₁₉H₂₄NO
MW	282.4
InChIKey	OWQUZNMMYNAXSL-DCOBTPTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.0389
PSA	13.67
MR	91.4817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.81822
PM7_Total_Energy_ev	-3132.22016
PM7_Electronic_Energy_ev	-24760.22539
PM7_Dipole_Debye	19.07407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.539
PM7_LUMO_Energy_ev	-3.899
PM7_COSMO_Area_square_ang	330.58
PM7_COSMO_Volue_cubic_ang	379.2
PM7_Electron_Affinity_ev	3.899
PM7_Ionization_Energy_ev	11.539
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-7.719
PM7_Electronigativity_ev	7.719
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	7.798816884816754
OPENEYE_Name	4-benzhydryloxy-1-methyl-piperidin-1-ium
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CC[NH+](CC3)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)OC(c1ccccc1)c1ccccc1
InChI	1/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/p+1/fC19H24NO/h20H/q+1
InChI_3D	1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/p+1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,17,19,20,21/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;;s11s12;s15s16s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s20;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;2.8892,-3.45,0;.424,-3.2319,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;0,2.0104,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.149,-1.7873,0;.3221,2.3928,0;
Duplicates	DB01146_p7;DB15987_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01146_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01146_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01146_p7.sdf