CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17467_t1 (6401)

Formula C₁₄H₁₅N₃O

MW 241.29

InChIKey AVLLFBZLCFQWSX-ICFOKQHNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

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 3.44

logP 4.2015

PSA 44.35

MR 74.634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.70145

PM7_Total_Energy_ev -2772.38238

PM7_Electronic_Energy_ev -17888.54356

PM7_Dipole_Debye 0.45667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.692

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 282.11

PM7_COSMO_Volue_cubic_ang 298.51

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 7.692

PM7_Energy_Gap_ev 6.654

PM7_Global_Hardness_ev 3.327

PM7_Global_Softness_ev 0.30057108506161706

PM7_Chemical_Potential_ev -4.365

PM7_Electronigativity_ev 4.365

PM7_Back_Donation_Energy_ev -0.83175

PM7_Electrophilicity_ev 2.8634242560865646

OPENEYE_Name ~{N},~{N}-dimethyl-4-[[oxo(phenyl)-$l^{5}-azanylidene]amino]aniline

SMILES c1ccc(cc1)N(=Nc2ccc(cc2)N(C)C)=O

Canonical_SMILES CN(c1ccc(cc1)/N=N(O)/c1ccccc1)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/b17-15-

InChI_3D 1S/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/b17-15-

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:33nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;;s10;s11s13s14;s12d15;d17;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_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17467_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17467_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17467_t1.sdf

Formula	C₁₄H₁₅N₃O
MW	241.29
InChIKey	AVLLFBZLCFQWSX-ICFOKQHNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
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	3.44
logP	4.2015
PSA	44.35
MR	74.634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.70145
PM7_Total_Energy_ev	-2772.38238
PM7_Electronic_Energy_ev	-17888.54356
PM7_Dipole_Debye	0.45667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.692
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	282.11
PM7_COSMO_Volue_cubic_ang	298.51
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	7.692
PM7_Energy_Gap_ev	6.654
PM7_Global_Hardness_ev	3.327
PM7_Global_Softness_ev	0.30057108506161706
PM7_Chemical_Potential_ev	-4.365
PM7_Electronigativity_ev	4.365
PM7_Back_Donation_Energy_ev	-0.83175
PM7_Electrophilicity_ev	2.8634242560865646
OPENEYE_Name	~{N},~{N}-dimethyl-4-[[oxo(phenyl)-$l^{5}-azanylidene]amino]aniline
SMILES	c1ccc(cc1)N(=Nc2ccc(cc2)N(C)C)=O
Canonical_SMILES	CN(c1ccc(cc1)/N=N(O)/c1ccccc1)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/b17-15-
InChI_3D	1S/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/b17-15-
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:33nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;;s10;s11s13s14;s12d15;d17;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_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17467_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17467_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17467_t1.sdf