CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188550 (102855)

Formula C₂₁H₂₁NO₃

MW 335.4

InChIKey XKIJIVHFUYINLB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.0539

PSA 54.45

MR 100.472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.29247

PM7_Total_Energy_ev -3934.74436

PM7_Electronic_Energy_ev -28093.72328

PM7_Dipole_Debye 4.39223

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.066

PM7_LUMO_Energy_ev -1.434

PM7_COSMO_Area_square_ang 381.85

PM7_COSMO_Volue_cubic_ang 417.13

PM7_Electron_Affinity_ev 1.434

PM7_Ionization_Energy_ev 10.066

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -5.75

PM7_Electronigativity_ev 5.75

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 3.830224745134384

OPENEYE_Name 2-(7-oxo-7-phenyl-heptyl)isoindoline-1,3-dione

SMILES c1ccc(cc1)C(=O)CCCCCCN2C(=O)c3ccccc3C2=O

Canonical_SMILES O=C(c1ccccc1)CCCCCCN1C(=O)c2c(C1=O)cccc2

InChI 1/C21H21NO3/c23-19(16-10-4-3-5-11-16)14-6-1-2-9-15-22-20(24)17-12-7-8-13-18(17)21(22)25/h3-5,7-8,10-13H,1-2,6,9,14-15H2

InChI_3D 1S/C21H21NO3/c23-19(16-10-4-3-5-11-16)14-6-1-2-9-15-22-20(24)17-12-7-8-13-18(17)21(22)25/h3-5,7-8,10-13H,1-2,6,9,14-15H2

AuxInfo 1/0/N:18,19,1,4,5,17,2,3,20,8,9,6,7,16,21,12,10,11,15,13,14,22,25,23,24/E:(4,5)(7,8)(10,11)(12,13)(17,18)(20,21)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s13s14s21;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:11.7912,-3.1102,0;;0,-1.0058,0;10.7911,-3.1131,0;12.2936,-2.2456,0;.868,.5079,0;.868,-1.5037,0;10.2885,-2.2426,0;11.791,-1.3751,0;1.736,0,0;1.736,-1.0071,0;10.7859,-1.3692,0;2.6938,.311,0;2.6938,-1.3184,0;10.2858,-.5032,0;9.2858,-.5032,0;8.2858,-.5033,0;7.2858,-.5034,0;6.2858,-.5034,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;10.7857,.3629,0;12.0412,-3.5432,0;-.4337,.2487,0;-.4327,-1.2564,0;10.5418,-3.5465,0;12.7936,-2.2463,0;.868,1.0079,0;.8677,-2.0037,0;9.7885,-2.2442,0;12.0422,-.9428,0;9.2858,-1.0032,0;9.2858,-.0032,0;8.2858,-1.0033,0;8.2858,-.0033,0;7.2858,-1.0034,0;7.2858,-.0034,0;6.2858,-1.0034,0;6.2858,-.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;

Duplicates ChEBI188550

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188550.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188550.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188550.sdf

Formula	C₂₁H₂₁NO₃
MW	335.4
InChIKey	XKIJIVHFUYINLB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.0539
PSA	54.45
MR	100.472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.29247
PM7_Total_Energy_ev	-3934.74436
PM7_Electronic_Energy_ev	-28093.72328
PM7_Dipole_Debye	4.39223
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.066
PM7_LUMO_Energy_ev	-1.434
PM7_COSMO_Area_square_ang	381.85
PM7_COSMO_Volue_cubic_ang	417.13
PM7_Electron_Affinity_ev	1.434
PM7_Ionization_Energy_ev	10.066
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-5.75
PM7_Electronigativity_ev	5.75
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	3.830224745134384
OPENEYE_Name	2-(7-oxo-7-phenyl-heptyl)isoindoline-1,3-dione
SMILES	c1ccc(cc1)C(=O)CCCCCCN2C(=O)c3ccccc3C2=O
Canonical_SMILES	O=C(c1ccccc1)CCCCCCN1C(=O)c2c(C1=O)cccc2
InChI	1/C21H21NO3/c23-19(16-10-4-3-5-11-16)14-6-1-2-9-15-22-20(24)17-12-7-8-13-18(17)21(22)25/h3-5,7-8,10-13H,1-2,6,9,14-15H2
InChI_3D	1S/C21H21NO3/c23-19(16-10-4-3-5-11-16)14-6-1-2-9-15-22-20(24)17-12-7-8-13-18(17)21(22)25/h3-5,7-8,10-13H,1-2,6,9,14-15H2
AuxInfo	1/0/N:18,19,1,4,5,17,2,3,20,8,9,6,7,16,21,12,10,11,15,13,14,22,25,23,24/E:(4,5)(7,8)(10,11)(12,13)(17,18)(20,21)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s13s14s21;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:11.7912,-3.1102,0;;0,-1.0058,0;10.7911,-3.1131,0;12.2936,-2.2456,0;.868,.5079,0;.868,-1.5037,0;10.2885,-2.2426,0;11.791,-1.3751,0;1.736,0,0;1.736,-1.0071,0;10.7859,-1.3692,0;2.6938,.311,0;2.6938,-1.3184,0;10.2858,-.5032,0;9.2858,-.5032,0;8.2858,-.5033,0;7.2858,-.5034,0;6.2858,-.5034,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;10.7857,.3629,0;12.0412,-3.5432,0;-.4337,.2487,0;-.4327,-1.2564,0;10.5418,-3.5465,0;12.7936,-2.2463,0;.868,1.0079,0;.8677,-2.0037,0;9.7885,-2.2442,0;12.0422,-.9428,0;9.2858,-1.0032,0;9.2858,-.0032,0;8.2858,-1.0033,0;8.2858,-.0033,0;7.2858,-1.0034,0;7.2858,-.0034,0;6.2858,-1.0034,0;6.2858,-.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;
Duplicates	ChEBI188550
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188550.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188550.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188550.sdf