CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35046 (11448)

Formula C₂₆H₂₀N₂O

MW 376.46

InChIKey KHJFBUUFMUBONL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.7925

PSA 42.85

MR 113.389

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.28465

PM7_Total_Energy_ev -4129.87109

PM7_Electronic_Energy_ev -37667.39504

PM7_Dipole_Debye 5.67823

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 350.08

PM7_COSMO_Volue_cubic_ang 465.89

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 8.901

PM7_Global_Hardness_ev 4.4505

PM7_Global_Softness_ev 0.22469385462307606

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -1.112625

PM7_Electrophilicity_ev 3.207840944837659

OPENEYE_Name 10,10-bis(4-pyridylmethyl)anthracen-9-one

SMILES c1ccc2c(c1)C(=O)c3ccccc3C2(Cc4ccncc4)Cc5ccncc5

Canonical_SMILES O=C1c2ccccc2C(c2c1cccc2)(Cc1ccncc1)Cc1ccncc1

InChI 1/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2

InChI_3D 1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,21,22,17,18,19,20,23,24,27,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(27,28)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;;d9;s10;d11;s12;d5;d6;d7s17;d8s18;s9d10;s11d12;s17s18;s19s20;s21s24;s22s24;s13d14;s15d16;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;/rC:-2.9627,-2.2252,0;1.0202,-5.5928,0;-2.3134,-1.4573,0;1.6708,-4.8228,0;-2.6215,-3.1657,0;.0292,-5.4117,0;-1.3228,-1.63,0;1.3306,-3.8717,0;-.8675,.4975,0;.8675,.4975,0;3.0508,-1.3387,0;3.3481,-3.048,0;-.8675,1.5027,0;.8675,1.5027,0;4.0411,-1.1664,0;4.3385,-2.8758,0;-1.6363,-3.3468,0;-.3104,-4.4684,0;-.988,-2.5781,0;.3403,-3.6985,0;;2.7093,-2.2787,0;-1.2967,-4.2874,0;0,-2.75,0;0,-1,0;.9852,-2.5786,0;0,2.0104,0;4.69,-1.9341,0;-1.9431,-5.0504,0;-3.4549,-2.1372,0;1.1889,-6.0635,0;-2.484,-.9873,0;2.1628,-4.9118,0;-2.9444,-3.5474,0;-.294,-5.7932,0;-1,-1.2482,0;1.6527,-3.4894,0;-1.3001,.2469,0;1.3001,.2469,0;2.7297,-.9554,0;3.1754,-3.5173,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2118,-.6965,0;4.6578,-3.2605,0;.5,-1,0;-.5,-1,0;1.0709,-3.0712,0;.8995,-2.086,0;

Duplicates ChEBI35046

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35046.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35046.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35046.sdf

Formula	C₂₆H₂₀N₂O
MW	376.46
InChIKey	KHJFBUUFMUBONL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.7925
PSA	42.85
MR	113.389
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.28465
PM7_Total_Energy_ev	-4129.87109
PM7_Electronic_Energy_ev	-37667.39504
PM7_Dipole_Debye	5.67823
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	350.08
PM7_COSMO_Volue_cubic_ang	465.89
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	8.901
PM7_Global_Hardness_ev	4.4505
PM7_Global_Softness_ev	0.22469385462307606
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-1.112625
PM7_Electrophilicity_ev	3.207840944837659
OPENEYE_Name	10,10-bis(4-pyridylmethyl)anthracen-9-one
SMILES	c1ccc2c(c1)C(=O)c3ccccc3C2(Cc4ccncc4)Cc5ccncc5
Canonical_SMILES	O=C1c2ccccc2C(c2c1cccc2)(Cc1ccncc1)Cc1ccncc1
InChI	1/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2
InChI_3D	1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,21,22,17,18,19,20,23,24,27,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(27,28)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;;d9;s10;d11;s12;d5;d6;d7s17;d8s18;s9d10;s11d12;s17s18;s19s20;s21s24;s22s24;s13d14;s15d16;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;/rC:-2.9627,-2.2252,0;1.0202,-5.5928,0;-2.3134,-1.4573,0;1.6708,-4.8228,0;-2.6215,-3.1657,0;.0292,-5.4117,0;-1.3228,-1.63,0;1.3306,-3.8717,0;-.8675,.4975,0;.8675,.4975,0;3.0508,-1.3387,0;3.3481,-3.048,0;-.8675,1.5027,0;.8675,1.5027,0;4.0411,-1.1664,0;4.3385,-2.8758,0;-1.6363,-3.3468,0;-.3104,-4.4684,0;-.988,-2.5781,0;.3403,-3.6985,0;;2.7093,-2.2787,0;-1.2967,-4.2874,0;0,-2.75,0;0,-1,0;.9852,-2.5786,0;0,2.0104,0;4.69,-1.9341,0;-1.9431,-5.0504,0;-3.4549,-2.1372,0;1.1889,-6.0635,0;-2.484,-.9873,0;2.1628,-4.9118,0;-2.9444,-3.5474,0;-.294,-5.7932,0;-1,-1.2482,0;1.6527,-3.4894,0;-1.3001,.2469,0;1.3001,.2469,0;2.7297,-.9554,0;3.1754,-3.5173,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2118,-.6965,0;4.6578,-3.2605,0;.5,-1,0;-.5,-1,0;1.0709,-3.0712,0;.8995,-2.086,0;
Duplicates	ChEBI35046
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35046.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35046.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35046.sdf