CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192182 (105835)

Formula C₂₂H₂₆N₂O

MW 334.46

InChIKey OUUJTVZTPFJGMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.58

logP 6.04818

PSA 45.38

MR 104.994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.10278

PM7_Total_Energy_ev -3719.99166

PM7_Electronic_Energy_ev -26723.18297

PM7_Dipole_Debye 7.58845

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 424.93

PM7_COSMO_Volue_cubic_ang 450

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 2.930470824066487

OPENEYE_Name 4-[(~{E})-(4-octoxyphenyl)methyleneamino]benzonitrile

SMILES C(#N)c1ccc(cc1)N=Cc2ccc(cc2)OCCCCCCCC

Canonical_SMILES CCCCCCCCOc1ccc(cc1)/C=N/c1ccc(cc1)C#N

InChI 1/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3

InChI_3D 1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3/b24-18+

AuxInfo 1/0/N:15,16,17,18,19,20,21,2,3,4,5,6,7,8,9,22,1,14,10,11,12,13,23,24,25/E:(8,9)(10,11)(12,13)(14,15)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s1s2d3;s4d5;s6d7;s8d9;s11;;s15;s16;s17;s18;s19;s20;s21;t1;s12w14;s13s22;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;.0015,5.0079,0;-1.7335,5.0079,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0131,0;-1.7335,6.0131,0;;-.866,4.5104,0;0,2.0104,0;-.866,6.5208,0;-.866,3.5104,0;6.0622,11.5208,0;5.1962,11.0208,0;4.3301,10.5208,0;3.4641,10.0208,0;2.5981,9.5208,0;1.732,9.0208,0;.866,8.5208,0;0,8.0208,0;0,-2,0;0,3.0104,0;-.866,7.5208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,4.7573,0;-2.1662,4.7573,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,6.2618,0;-2.1673,6.2618,0;-1.299,3.2604,0;6.3122,11.0878,0;5.8122,11.9538,0;6.4952,11.7708,0;4.9462,11.4538,0;5.4462,10.5878,0;4.0801,10.9538,0;4.5801,10.0878,0;3.2141,10.4538,0;3.7141,9.5878,0;2.3481,9.9538,0;2.8481,9.0878,0;1.482,9.4538,0;1.982,8.5878,0;.616,8.9538,0;1.116,8.0878,0;-.25,8.4538,0;.25,7.5878,0;

Duplicates ChEBI192182

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192182.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192182.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192182.sdf

Formula	C₂₂H₂₆N₂O
MW	334.46
InChIKey	OUUJTVZTPFJGMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.58
logP	6.04818
PSA	45.38
MR	104.994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.10278
PM7_Total_Energy_ev	-3719.99166
PM7_Electronic_Energy_ev	-26723.18297
PM7_Dipole_Debye	7.58845
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	424.93
PM7_COSMO_Volue_cubic_ang	450
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	2.930470824066487
OPENEYE_Name	4-[(~{E})-(4-octoxyphenyl)methyleneamino]benzonitrile
SMILES	C(#N)c1ccc(cc1)N=Cc2ccc(cc2)OCCCCCCCC
Canonical_SMILES	CCCCCCCCOc1ccc(cc1)/C=N/c1ccc(cc1)C#N
InChI	1/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3
InChI_3D	1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3/b24-18+
AuxInfo	1/0/N:15,16,17,18,19,20,21,2,3,4,5,6,7,8,9,22,1,14,10,11,12,13,23,24,25/E:(8,9)(10,11)(12,13)(14,15)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s1s2d3;s4d5;s6d7;s8d9;s11;;s15;s16;s17;s18;s19;s20;s21;t1;s12w14;s13s22;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;.0015,5.0079,0;-1.7335,5.0079,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0131,0;-1.7335,6.0131,0;;-.866,4.5104,0;0,2.0104,0;-.866,6.5208,0;-.866,3.5104,0;6.0622,11.5208,0;5.1962,11.0208,0;4.3301,10.5208,0;3.4641,10.0208,0;2.5981,9.5208,0;1.732,9.0208,0;.866,8.5208,0;0,8.0208,0;0,-2,0;0,3.0104,0;-.866,7.5208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,4.7573,0;-2.1662,4.7573,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,6.2618,0;-2.1673,6.2618,0;-1.299,3.2604,0;6.3122,11.0878,0;5.8122,11.9538,0;6.4952,11.7708,0;4.9462,11.4538,0;5.4462,10.5878,0;4.0801,10.9538,0;4.5801,10.0878,0;3.2141,10.4538,0;3.7141,9.5878,0;2.3481,9.9538,0;2.8481,9.0878,0;1.482,9.4538,0;1.982,8.5878,0;.616,8.9538,0;1.116,8.0878,0;-.25,8.4538,0;.25,7.5878,0;
Duplicates	ChEBI192182
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192182.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192182.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192182.sdf