CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00981_p7 (1149)

Formula C₁₅H₂₂N₃O₂

MW 276.36

InChIKey PIJVFDBKTWXHHD-ZBVOXWGJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.3819

PSA 46.01

MR 85.8964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.15179

PM7_Total_Energy_ev -3282.38133

PM7_Electronic_Energy_ev -25161.49951

PM7_Dipole_Debye 10.8896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.72

PM7_LUMO_Energy_ev -3.309

PM7_COSMO_Area_square_ang 298.76

PM7_COSMO_Volue_cubic_ang 348.8

PM7_Electron_Affinity_ev 3.309

PM7_Ionization_Energy_ev 11.72

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -7.5145

PM7_Electronigativity_ev 7.5145

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 6.713554898347402

OPENEYE_Name [(3~{S},3~{a}~{S},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium-7-yl] ~{N}-methylcarbamate

SMILES c1cc(cc2c1N(C3C2(CC[NH+]3C)C)C)OC(=O)NC

Canonical_SMILES CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@H+]([C@@H]1N2C)C

InChI 1/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/p+1/fC15H22N3O2/h16-17H/q+1

InChI_3D 1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/p+1/t13-,15+/m1/s1

AuxInfo 1/1/N:12,15,14,13,2,1,8,9,3,6,4,5,10,7,11,18,17,16,19,20/F:m/rA:42cCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;s4s8s10;s11;;;;s5s10s13;s9s10s14;s7s15;d7;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s17;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;-1.7269,1.0101,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;3.2365,-1.9841,0;4.4543,-.1654,0;-3.459,1.0146,0;2.6967,-.3194,0;4.2422,.8118,0;-2.5917,1.5123,0;-1.7296,.0101,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.4432,.9743,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.7121,-1.8298,0;2.7609,-2.1383,0;3.3907,-2.4597,0;4.943,-.0594,0;3.9657,-.2715,0;4.5604,-.6541,0;-3.2101,.581,0;-3.7078,1.4483,0;-3.8927,.7658,0;-2.5903,2.0123,0;4.7392,.8662,0;

Duplicates DB00981_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00981_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00981_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00981_p7.sdf

Formula	C₁₅H₂₂N₃O₂
MW	276.36
InChIKey	PIJVFDBKTWXHHD-ZBVOXWGJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.3819
PSA	46.01
MR	85.8964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.15179
PM7_Total_Energy_ev	-3282.38133
PM7_Electronic_Energy_ev	-25161.49951
PM7_Dipole_Debye	10.8896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.72
PM7_LUMO_Energy_ev	-3.309
PM7_COSMO_Area_square_ang	298.76
PM7_COSMO_Volue_cubic_ang	348.8
PM7_Electron_Affinity_ev	3.309
PM7_Ionization_Energy_ev	11.72
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-7.5145
PM7_Electronigativity_ev	7.5145
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	6.713554898347402
OPENEYE_Name	[(3~{S},3~{a}~{S},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium-7-yl] ~{N}-methylcarbamate
SMILES	c1cc(cc2c1N(C3C2(CC[NH+]3C)C)C)OC(=O)NC
Canonical_SMILES	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@H+]([C@@H]1N2C)C
InChI	1/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/p+1/fC15H22N3O2/h16-17H/q+1
InChI_3D	1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/p+1/t13-,15+/m1/s1
AuxInfo	1/1/N:12,15,14,13,2,1,8,9,3,6,4,5,10,7,11,18,17,16,19,20/F:m/rA:42cCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;s4s8s10;s11;;;;s5s10s13;s9s10s14;s7s15;d7;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s17;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;-1.7269,1.0101,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;3.2365,-1.9841,0;4.4543,-.1654,0;-3.459,1.0146,0;2.6967,-.3194,0;4.2422,.8118,0;-2.5917,1.5123,0;-1.7296,.0101,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.4432,.9743,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.7121,-1.8298,0;2.7609,-2.1383,0;3.3907,-2.4597,0;4.943,-.0594,0;3.9657,-.2715,0;4.5604,-.6541,0;-3.2101,.581,0;-3.7078,1.4483,0;-3.8927,.7658,0;-2.5903,2.0123,0;4.7392,.8662,0;
Duplicates	DB00981_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00981_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00981_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00981_p7.sdf