CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08998_p7 (8633)

Formula C₁₈H₁₉N₂O

MW 279.36

InChIKey SEDQWOMFMIJKCU-RRFXXHSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 2.0185

PSA 38.2

MR 87.6394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.55948

PM7_Total_Energy_ev -3125.88388

PM7_Electronic_Energy_ev -23104.01795

PM7_Dipole_Debye 22.44947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.017

PM7_LUMO_Energy_ev -4.18

PM7_COSMO_Area_square_ang 321.85

PM7_COSMO_Volue_cubic_ang 348.64

PM7_Electron_Affinity_ev 4.18

PM7_Ionization_Energy_ev 11.017

PM7_Energy_Gap_ev 6.837

PM7_Global_Hardness_ev 3.4185

PM7_Global_Softness_ev 0.292525961679099

PM7_Chemical_Potential_ev -7.5985

PM7_Electronigativity_ev 7.5985

PM7_Back_Donation_Energy_ev -0.854625

PM7_Electrophilicity_ev 8.444815306420946

OPENEYE_Name methyl-[2-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethyl]ammonium

SMILES c1ccc2c(c1)ccc3ccccc3c2=NOCC[NH2+]C

Canonical_SMILES C[NH2+]CCON=c1c2ccccc2ccc2c1cccc2

InChI 1/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3/p+1/fC18H19N2O/h19H/q+1

InChI_3D 1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3/p+1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,13,14,17,18,9,10,11,12,15,20,19,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;;;s17;d15;s16s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s20;s20;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;3.7347,-6.5115,0;3.726,-4.5116,0;3.7216,-3.5116,0;2.849,-2.0154,0;3.7304,-5.5116,0;3.7172,-2.5116,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;4.2347,-6.5094,0;3.2348,-6.5137,0;3.7369,-7.0115,0;4.226,-4.5094,0;3.226,-4.5138,0;3.2216,-3.5138,0;4.2216,-3.5094,0;3.2304,-5.5138,0;4.2304,-5.5094,0;

Duplicates DB08998_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08998_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08998_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08998_p7.sdf

Formula	C₁₈H₁₉N₂O
MW	279.36
InChIKey	SEDQWOMFMIJKCU-RRFXXHSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	2.0185
PSA	38.2
MR	87.6394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.55948
PM7_Total_Energy_ev	-3125.88388
PM7_Electronic_Energy_ev	-23104.01795
PM7_Dipole_Debye	22.44947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.017
PM7_LUMO_Energy_ev	-4.18
PM7_COSMO_Area_square_ang	321.85
PM7_COSMO_Volue_cubic_ang	348.64
PM7_Electron_Affinity_ev	4.18
PM7_Ionization_Energy_ev	11.017
PM7_Energy_Gap_ev	6.837
PM7_Global_Hardness_ev	3.4185
PM7_Global_Softness_ev	0.292525961679099
PM7_Chemical_Potential_ev	-7.5985
PM7_Electronigativity_ev	7.5985
PM7_Back_Donation_Energy_ev	-0.854625
PM7_Electrophilicity_ev	8.444815306420946
OPENEYE_Name	methyl-[2-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethyl]ammonium
SMILES	c1ccc2c(c1)ccc3ccccc3c2=NOCC[NH2+]C
Canonical_SMILES	C[NH2+]CCON=c1c2ccccc2ccc2c1cccc2
InChI	1/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3/p+1/fC18H19N2O/h19H/q+1
InChI_3D	1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3/p+1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,13,14,17,18,9,10,11,12,15,20,19,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;;;s17;d15;s16s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s20;s20;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;3.7347,-6.5115,0;3.726,-4.5116,0;3.7216,-3.5116,0;2.849,-2.0154,0;3.7304,-5.5116,0;3.7172,-2.5116,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;4.2347,-6.5094,0;3.2348,-6.5137,0;3.7369,-7.0115,0;4.226,-4.5094,0;3.226,-4.5138,0;3.2216,-3.5138,0;4.2216,-3.5094,0;3.2304,-5.5138,0;4.2304,-5.5094,0;
Duplicates	DB08998_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08998_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08998_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08998_p7.sdf