CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12057_p7 (9786)

Formula C₁₈H₂₄NO₂

MW 286.39

InChIKey OCUKPFWNSAAHRP-MKHUOFSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.9306

PSA 26.81

MR 88.9727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.32669

PM7_Total_Energy_ev -3304.26155

PM7_Electronic_Energy_ev -26836.53463

PM7_Dipole_Debye 8.10986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.9

PM7_LUMO_Energy_ev -3.752

PM7_COSMO_Area_square_ang 306.1

PM7_COSMO_Volue_cubic_ang 361.6

PM7_Electron_Affinity_ev 3.752

PM7_Ionization_Energy_ev 11.9

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -7.826

PM7_Electronigativity_ev 7.826

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 7.516725085910653

OPENEYE_Name (1~{S},5~{R},12~{b}~{S})-1-(methoxymethyl)-1-methyl-3,4,5,6,7,12~{b}-hexahydro-2~{H}-benzofuro[2,3-a]quinolizin-5-ium

SMILES c1ccc2c(c1)c3c(o2)C4C(CCC[NH+]4CC3)(C)COC

Canonical_SMILES COC[C@@]1(C)CCC[N@H+]2[C@@H]1c1oc3c(c1CC2)cccc3

InChI 1/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/p+1/fC18H24NO2/h19H/q+1

InChI_3D 1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/p+1/t17-,18-/m1/s1

AuxInfo 1/1/N:16,17,1,2,10,3,4,9,11,13,12,18,5,6,7,8,14,15,19,21,20/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;s9;s10;s8;s11s14;s15;;s15;s12s13s14;s7s8;s17s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-1.7342,-3.0343,0;;-.8777,.4982,0;-.8564,-2.5285,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-1.7411,-.0096,0;-2.7247,-.1897,0;-3.0494,3.5048,0;-2.3516,1.6304,0;-.8632,-1.5101,0;-3.489,-1.0017,0;-2.7005,2.5676,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;.1681,.4709,0;.4928,-.0844,0;-1.2021,.8787,0;-.5592,.8836,0;-.3644,-2.4396,0;-.6846,-2.9981,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-2.6347,-.6815,0;-2.8148,.3021,0;-3.2166,-.2797,0;-3.518,3.3303,0;-3.2238,3.9734,0;-2.5808,3.6792,0;-2.8202,1.456,0;-1.883,1.8049,0;-1.295,-1.7621,0;

Duplicates DB12057_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12057_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12057_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12057_p7.sdf

Formula	C₁₈H₂₄NO₂
MW	286.39
InChIKey	OCUKPFWNSAAHRP-MKHUOFSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.9306
PSA	26.81
MR	88.9727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.32669
PM7_Total_Energy_ev	-3304.26155
PM7_Electronic_Energy_ev	-26836.53463
PM7_Dipole_Debye	8.10986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.9
PM7_LUMO_Energy_ev	-3.752
PM7_COSMO_Area_square_ang	306.1
PM7_COSMO_Volue_cubic_ang	361.6
PM7_Electron_Affinity_ev	3.752
PM7_Ionization_Energy_ev	11.9
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-7.826
PM7_Electronigativity_ev	7.826
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	7.516725085910653
OPENEYE_Name	(1~{S},5~{R},12~{b}~{S})-1-(methoxymethyl)-1-methyl-3,4,5,6,7,12~{b}-hexahydro-2~{H}-benzofuro[2,3-a]quinolizin-5-ium
SMILES	c1ccc2c(c1)c3c(o2)C4C(CCC[NH+]4CC3)(C)COC
Canonical_SMILES	COC[C@@]1(C)CCC[N@H+]2[C@@H]1c1oc3c(c1CC2)cccc3
InChI	1/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/p+1/fC18H24NO2/h19H/q+1
InChI_3D	1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/p+1/t17-,18-/m1/s1
AuxInfo	1/1/N:16,17,1,2,10,3,4,9,11,13,12,18,5,6,7,8,14,15,19,21,20/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;s9;s10;s8;s11s14;s15;;s15;s12s13s14;s7s8;s17s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-1.7342,-3.0343,0;;-.8777,.4982,0;-.8564,-2.5285,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-1.7411,-.0096,0;-2.7247,-.1897,0;-3.0494,3.5048,0;-2.3516,1.6304,0;-.8632,-1.5101,0;-3.489,-1.0017,0;-2.7005,2.5676,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;.1681,.4709,0;.4928,-.0844,0;-1.2021,.8787,0;-.5592,.8836,0;-.3644,-2.4396,0;-.6846,-2.9981,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-2.6347,-.6815,0;-2.8148,.3021,0;-3.2166,-.2797,0;-3.518,3.3303,0;-3.2238,3.9734,0;-2.5808,3.6792,0;-2.8202,1.456,0;-1.883,1.8049,0;-1.295,-1.7621,0;
Duplicates	DB12057_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12057_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12057_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12057_p7.sdf