CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09284_s0_p7_t0 (8929)

Formula C₁₄H₂₁N₄O

MW 261.35

InChIKey MGSPDRWOUCPKNZ-YUNANRMHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.2783

PSA 60.95

MR 75.6104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.84259

PM7_Total_Energy_ev -3033.70752

PM7_Electronic_Energy_ev -22237.09369

PM7_Dipole_Debye 7.70914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.5

PM7_LUMO_Energy_ev -5.143

PM7_COSMO_Area_square_ang 302.04

PM7_COSMO_Volue_cubic_ang 339.69

PM7_Electron_Affinity_ev 5.143

PM7_Ionization_Energy_ev 11.5

PM7_Energy_Gap_ev 6.357

PM7_Global_Hardness_ev 3.1785

PM7_Global_Softness_ev 0.3146138115463269

PM7_Chemical_Potential_ev -8.3215

PM7_Electronigativity_ev 8.3215

PM7_Back_Donation_Energy_ev -0.794625

PM7_Electrophilicity_ev 10.893088288500865

OPENEYE_Name ~{N},~{N}-diethyl-2-(5-imino-3-phenyl-2~{H}-1,2,4-oxadiazol-4-ium-4-yl)ethanamine

SMILES c1ccc(cc1)c2[nH]oc(=N)[n+]2CCN(CC)CC

Canonical_SMILES CCN(CCn1c(=N)o[nH]c1c1ccccc1)CC

InChI 1/C14H20N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3/p+1/fC14H21N4O/h16H/q+1

InChI_3D 1S/C14H21N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15-16H,3-4,10-11H2,1-2H3/b15-14-

AuxInfo 1/5/N:9,10,12,13,1,2,3,4,5,14,11,6,7,8,16,15,18,17,19/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s9;s10;s11;s7;w8;d7s8s11;s12s13s14;s8s15;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s15;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;.5868,-.8097,0;;-1.308,.9518,0;-1.957,-4.2529,0;-4.7568,-2.2131,0;-1.5903,-.8082,0;-2.3625,-3.3388,0;-3.7624,-2.3189,0;-2.1792,-1.6165,0;.3118,.9518,0;-2.2592,1.2604,0;-1.0015,0,0;-2.768,-2.4247,0;-.5007,1.5426,0;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-1.4999,-4.0501,0;-2.414,-4.4557,0;-1.7542,-4.7099,0;-4.8097,-2.7103,0;-4.7039,-1.7159,0;-5.254,-2.1602,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-2.8195,-3.5416,0;-1.9055,-3.136,0;-3.7095,-1.8217,0;-3.8153,-2.8161,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-2.6306,.9257,0;.7875,1.1056,0;

Duplicates DB09284_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09284_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09284_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09284_s0_p7_t0.sdf

Formula	C₁₄H₂₁N₄O
MW	261.35
InChIKey	MGSPDRWOUCPKNZ-YUNANRMHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.2783
PSA	60.95
MR	75.6104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.84259
PM7_Total_Energy_ev	-3033.70752
PM7_Electronic_Energy_ev	-22237.09369
PM7_Dipole_Debye	7.70914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.5
PM7_LUMO_Energy_ev	-5.143
PM7_COSMO_Area_square_ang	302.04
PM7_COSMO_Volue_cubic_ang	339.69
PM7_Electron_Affinity_ev	5.143
PM7_Ionization_Energy_ev	11.5
PM7_Energy_Gap_ev	6.357
PM7_Global_Hardness_ev	3.1785
PM7_Global_Softness_ev	0.3146138115463269
PM7_Chemical_Potential_ev	-8.3215
PM7_Electronigativity_ev	8.3215
PM7_Back_Donation_Energy_ev	-0.794625
PM7_Electrophilicity_ev	10.893088288500865
OPENEYE_Name	~{N},~{N}-diethyl-2-(5-imino-3-phenyl-2~{H}-1,2,4-oxadiazol-4-ium-4-yl)ethanamine
SMILES	c1ccc(cc1)c2[nH]oc(=N)[n+]2CCN(CC)CC
Canonical_SMILES	CCN(CCn1c(=N)o[nH]c1c1ccccc1)CC
InChI	1/C14H20N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3/p+1/fC14H21N4O/h16H/q+1
InChI_3D	1S/C14H21N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15-16H,3-4,10-11H2,1-2H3/b15-14-
AuxInfo	1/5/N:9,10,12,13,1,2,3,4,5,14,11,6,7,8,16,15,18,17,19/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s9;s10;s11;s7;w8;d7s8s11;s12s13s14;s8s15;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s15;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;.5868,-.8097,0;;-1.308,.9518,0;-1.957,-4.2529,0;-4.7568,-2.2131,0;-1.5903,-.8082,0;-2.3625,-3.3388,0;-3.7624,-2.3189,0;-2.1792,-1.6165,0;.3118,.9518,0;-2.2592,1.2604,0;-1.0015,0,0;-2.768,-2.4247,0;-.5007,1.5426,0;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-1.4999,-4.0501,0;-2.414,-4.4557,0;-1.7542,-4.7099,0;-4.8097,-2.7103,0;-4.7039,-1.7159,0;-5.254,-2.1602,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-2.8195,-3.5416,0;-1.9055,-3.136,0;-3.7095,-1.8217,0;-3.8153,-2.8161,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-2.6306,.9257,0;.7875,1.1056,0;
Duplicates	DB09284_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09284_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09284_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09284_s0_p7_t0.sdf