CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17467_t0 (6400)

Formula C₁₄H₁₅N₃O

MW 241.29

InChIKey AVLLFBZLCFQWSX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 4.0929

PSA 48.19

MR 73.0535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.17071

PM7_Total_Energy_ev -2772.57696

PM7_Electronic_Energy_ev -17895.77616

PM7_Dipole_Debye 1.24293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.769

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 282.22

PM7_COSMO_Volue_cubic_ang 299.42

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 7.769

PM7_Energy_Gap_ev 6.919

PM7_Global_Hardness_ev 3.4595

PM7_Global_Softness_ev 0.28905911258852435

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -0.864875

PM7_Electrophilicity_ev 2.6841726044226046

OPENEYE_Name (~{Z})-[4-(dimethylamino)phenyl]imino-oxido-phenyl-ammonium

SMILES c1ccc(cc1)[N+](=Nc2ccc(cc2)N(C)C)[O-]

Canonical_SMILES CN(c1ccc(cc1)/N=[N](/c1ccccc1)O)C

InChI 1/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3

InChI_3D 1S/C14H16N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,15,18)

AuxInfo 1/0/N:13,14,1,2,3,8,9,4,5,6,7,10,11,12,15,16,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:17.5/rA:33nCCCCCCCCCCCCCCNNN+O-HHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;;s10;s11s13s14;s12w15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7335,5.7579,0;.0015,5.7579,0;-1.7335,6.7631,0;.0015,6.7631,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.2604,0;-.866,7.2708,0;0,2.0104,0;-1.7321,8.7708,0;0,8.7708,0;-.866,3.5104,0;-.866,8.2708,0;0,3.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,5.5073,0;.4341,5.5073,0;-2.1673,7.0118,0;.4352,7.0118,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,8.3378,0;-1.4821,9.2038,0;-2.1651,9.0208,0;-.25,9.2038,0;.25,8.3378,0;.433,9.0208,0;

Duplicates ChEBI17467_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17467_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17467_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17467_t0.sdf

Formula	C₁₄H₁₅N₃O
MW	241.29
InChIKey	AVLLFBZLCFQWSX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	4.0929
PSA	48.19
MR	73.0535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.17071
PM7_Total_Energy_ev	-2772.57696
PM7_Electronic_Energy_ev	-17895.77616
PM7_Dipole_Debye	1.24293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.769
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	282.22
PM7_COSMO_Volue_cubic_ang	299.42
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	7.769
PM7_Energy_Gap_ev	6.919
PM7_Global_Hardness_ev	3.4595
PM7_Global_Softness_ev	0.28905911258852435
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-0.864875
PM7_Electrophilicity_ev	2.6841726044226046
OPENEYE_Name	(~{Z})-[4-(dimethylamino)phenyl]imino-oxido-phenyl-ammonium
SMILES	c1ccc(cc1)[N+](=Nc2ccc(cc2)N(C)C)[O-]
Canonical_SMILES	CN(c1ccc(cc1)/N=[N](/c1ccccc1)O)C
InChI	1/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3
InChI_3D	1S/C14H16N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,15,18)
AuxInfo	1/0/N:13,14,1,2,3,8,9,4,5,6,7,10,11,12,15,16,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:17.5/rA:33nCCCCCCCCCCCCCCNNN+O-HHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;;s10;s11s13s14;s12w15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7335,5.7579,0;.0015,5.7579,0;-1.7335,6.7631,0;.0015,6.7631,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.2604,0;-.866,7.2708,0;0,2.0104,0;-1.7321,8.7708,0;0,8.7708,0;-.866,3.5104,0;-.866,8.2708,0;0,3.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,5.5073,0;.4341,5.5073,0;-2.1673,7.0118,0;.4352,7.0118,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,8.3378,0;-1.4821,9.2038,0;-2.1651,9.0208,0;-.25,9.2038,0;.25,8.3378,0;.433,9.0208,0;
Duplicates	ChEBI17467_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17467_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17467_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17467_t0.sdf