CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189210 (103460)

Formula C₂₆H₂₉N₃O₂

MW 415.53

InChIKey IPAJDLMMTVZVPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 4.3469

PSA 36.02

MR 127.245

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.34672

PM7_Total_Energy_ev -4732.49663

PM7_Electronic_Energy_ev -43186.50666

PM7_Dipole_Debye 6.45773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.685

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 443.59

PM7_COSMO_Volue_cubic_ang 515.96

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 7.685

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -3.9215

PM7_Electronigativity_ev 3.9215

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 2.0430665935963863

OPENEYE_Name 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]isobenzofuran-1-one

SMILES c1cc(ccc1C2(c3ccc(cc3C(=O)O2)N(C)C)c4ccc(cc4)N(C)C)N(C)C

Canonical_SMILES CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C

InChI 1/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3

InChI_3D 1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3

AuxInfo 1/0/N:21,22,23,24,25,26,1,2,3,4,6,7,8,9,10,5,11,13,14,16,17,18,12,15,19,20,27,28,29,30,31/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)(20,21)(27,28)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s11;s1d2;s3d4;s5d12;s6d7;s8d9;s10d11;s12;s13s14s15;;;;;;;s16s21s22;s17s23s24;s18s25s26;d19;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:.9873,2.0115,0;2.5724,2.717,0;5.0739,.6835,0;4.2064,2.1861,0;.868,.5079,0;.5785,2.9298,0;2.1636,3.6354,0;5.9445,1.1861,0;5.0769,2.6887,0;;.868,-1.5037,0;1.736,-1.0071,0;1.9822,1.9098,0;4.2093,1.186,0;1.736,0,0;1.1646,3.7464,0;5.9504,2.1913,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;-.2366,4.7646,0;1.3458,5.469,0;8.3319,2.5663,0;7.4659,4.0663,0;-1.732,-1.0082,0;-.8639,-2.507,0;.758,4.66,0;7.4659,3.0663,0;-.8653,-1.507,0;3.0028,-2.2695,0;3.2858,-.5036,0;.694,1.6066,0;3.0696,2.664,0;5.0732,.1835,0;3.773,2.4354,0;.868,1.0079,0;.0811,2.9807,0;2.4587,4.039,0;6.3767,.9349,0;5.0754,3.1887,0;-.4337,.2487,0;.8677,-2.0037,0;-.2889,4.2674,0;-.1842,5.2619,0;-.7338,4.8169,0;.9413,5.7629,0;1.7503,5.175,0;1.6397,5.8735,0;8.0819,2.1333,0;8.5819,2.9993,0;8.7649,2.3163,0;6.9659,4.0663,0;7.9659,4.0663,0;7.4659,4.5663,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;

Duplicates ChEBI189210

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189210.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189210.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189210.sdf

Formula	C₂₆H₂₉N₃O₂
MW	415.53
InChIKey	IPAJDLMMTVZVPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	4.3469
PSA	36.02
MR	127.245
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.34672
PM7_Total_Energy_ev	-4732.49663
PM7_Electronic_Energy_ev	-43186.50666
PM7_Dipole_Debye	6.45773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.685
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	443.59
PM7_COSMO_Volue_cubic_ang	515.96
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	7.685
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-3.9215
PM7_Electronigativity_ev	3.9215
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	2.0430665935963863
OPENEYE_Name	6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]isobenzofuran-1-one
SMILES	c1cc(ccc1C2(c3ccc(cc3C(=O)O2)N(C)C)c4ccc(cc4)N(C)C)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C
InChI	1/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3
InChI_3D	1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3
AuxInfo	1/0/N:21,22,23,24,25,26,1,2,3,4,6,7,8,9,10,5,11,13,14,16,17,18,12,15,19,20,27,28,29,30,31/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)(20,21)(27,28)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s11;s1d2;s3d4;s5d12;s6d7;s8d9;s10d11;s12;s13s14s15;;;;;;;s16s21s22;s17s23s24;s18s25s26;d19;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:.9873,2.0115,0;2.5724,2.717,0;5.0739,.6835,0;4.2064,2.1861,0;.868,.5079,0;.5785,2.9298,0;2.1636,3.6354,0;5.9445,1.1861,0;5.0769,2.6887,0;;.868,-1.5037,0;1.736,-1.0071,0;1.9822,1.9098,0;4.2093,1.186,0;1.736,0,0;1.1646,3.7464,0;5.9504,2.1913,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;-.2366,4.7646,0;1.3458,5.469,0;8.3319,2.5663,0;7.4659,4.0663,0;-1.732,-1.0082,0;-.8639,-2.507,0;.758,4.66,0;7.4659,3.0663,0;-.8653,-1.507,0;3.0028,-2.2695,0;3.2858,-.5036,0;.694,1.6066,0;3.0696,2.664,0;5.0732,.1835,0;3.773,2.4354,0;.868,1.0079,0;.0811,2.9807,0;2.4587,4.039,0;6.3767,.9349,0;5.0754,3.1887,0;-.4337,.2487,0;.8677,-2.0037,0;-.2889,4.2674,0;-.1842,5.2619,0;-.7338,4.8169,0;.9413,5.7629,0;1.7503,5.175,0;1.6397,5.8735,0;8.0819,2.1333,0;8.5819,2.9993,0;8.7649,2.3163,0;6.9659,4.0663,0;7.9659,4.0663,0;7.4659,4.5663,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;
Duplicates	ChEBI189210
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189210.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189210.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189210.sdf