CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02191_p7 (2447)

Formula C₁₅H₁₇N₂O

MW 241.31

InChIKey PGKUSHWBQJPFOP-QLCOVNJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.0433

PSA 37.3

MR 76.2329

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.82269

PM7_Total_Energy_ev -2732.67907

PM7_Electronic_Energy_ev -19532.80469

PM7_Dipole_Debye 10.33791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.85

PM7_LUMO_Energy_ev -4.116

PM7_COSMO_Area_square_ang 260.93

PM7_COSMO_Volue_cubic_ang 291.1

PM7_Electron_Affinity_ev 4.116

PM7_Ionization_Energy_ev 11.85

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -7.983

PM7_Electronigativity_ev 7.983

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 8.240016679596586

OPENEYE_Name (5~{S},12~{b}~{S})-1,2,3,4,5,6,12,12~{b}-octahydroindolo[2,3-a]quinolizin-5-ium-7-one

SMILES c1ccc2c(c1)c3c([nH]2)C4CCCC[NH+]4CC3=O

Canonical_SMILES O=C1C[N@@H+]2CCCC[C@H]2c2c1c1ccccc1[nH]2

InChI 1/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/p+1/fC15H17N2O/h17H/q+1

InChI_3D 1S/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,11,12,3,4,13,14,10,5,7,15,9,6,8,16,17,18/F:m/rA:35cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s9;;s11;s11;s12;s8s13;s7s8;s10s14s15;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/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;-.8564,-2.5285,0;-.8777,.4982,0;;-1.7411,-.0096,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-1.735,-4.0343,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.2021,.8787,0;-.5592,.8836,0;.1681,.4709,0;.4928,-.0844,0;-2.2329,-.0996,0;-1.9155,.459,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-3.4911,-.5017,0;-1.295,-1.7621,0;

Duplicates DB02191_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02191_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02191_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02191_p7.sdf

Formula	C₁₅H₁₇N₂O
MW	241.31
InChIKey	PGKUSHWBQJPFOP-QLCOVNJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.0433
PSA	37.3
MR	76.2329
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.82269
PM7_Total_Energy_ev	-2732.67907
PM7_Electronic_Energy_ev	-19532.80469
PM7_Dipole_Debye	10.33791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.85
PM7_LUMO_Energy_ev	-4.116
PM7_COSMO_Area_square_ang	260.93
PM7_COSMO_Volue_cubic_ang	291.1
PM7_Electron_Affinity_ev	4.116
PM7_Ionization_Energy_ev	11.85
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-7.983
PM7_Electronigativity_ev	7.983
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	8.240016679596586
OPENEYE_Name	(5~{S},12~{b}~{S})-1,2,3,4,5,6,12,12~{b}-octahydroindolo[2,3-a]quinolizin-5-ium-7-one
SMILES	c1ccc2c(c1)c3c([nH]2)C4CCCC[NH+]4CC3=O
Canonical_SMILES	O=C1C[N@@H+]2CCCC[C@H]2c2c1c1ccccc1[nH]2
InChI	1/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/p+1/fC15H17N2O/h17H/q+1
InChI_3D	1S/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,11,12,3,4,13,14,10,5,7,15,9,6,8,16,17,18/F:m/rA:35cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s9;;s11;s11;s12;s8s13;s7s8;s10s14s15;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/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;-.8564,-2.5285,0;-.8777,.4982,0;;-1.7411,-.0096,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-1.735,-4.0343,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.2021,.8787,0;-.5592,.8836,0;.1681,.4709,0;.4928,-.0844,0;-2.2329,-.0996,0;-1.9155,.459,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-3.4911,-.5017,0;-1.295,-1.7621,0;
Duplicates	DB02191_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02191_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02191_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02191_p7.sdf