CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182238 (97445)

Formula C₂₁H₂₁N₃O₃

MW 363.42

InChIKey LBFQJHHYMJAUKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 2.318

PSA 69.72

MR 110.957

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.44169

PM7_Total_Energy_ev -4306.07436

PM7_Electronic_Energy_ev -37393.50382

PM7_Dipole_Debye 3.49156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 345.07

PM7_COSMO_Volue_cubic_ang 423.07

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -4.5675

PM7_Electronigativity_ev 4.5675

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 2.554433237418881

OPENEYE_Name (9~{S},11~{R})-12,12-dimethylspiro[1,7-diazatricyclo[7.5.0.0^{3,7}]tetradeca-3,13-diene-11,2'-indoline]-2,3',8-trione

SMILES c1ccc2c(c1)C(=O)C3(N2)CC4C(=O)N5C(=CCC5)C(=O)N4C=CC3(C)C

Canonical_SMILES O=C1[C@@H]2C[C@@]3(Nc4c(C3=O)cccc4)C(C=CN2C(=O)C2=CCCN12)(C)C

InChI 1/C21H21N3O3/c1-20(2)9-11-24-16(19(27)23-10-5-8-15(23)18(24)26)12-21(20)17(25)13-6-3-4-7-14(13)22-21/h3-4,6-9,11,16,22H,5,10,12H2,1-2H3

InChI_3D 1S/C21H21N3O3/c1-20(2)9-11-24-16(19(27)23-10-5-8-15(23)18(24)26)12-21(20)17(25)13-6-3-4-7-14(13)22-21/h3-4,6-9,11,16,22H,5,10,12H2,1-2H3/t16-,21-/m0/s1

AuxInfo 1/0/N:20,21,1,2,14,3,4,8,7,16,9,15,5,6,11,17,10,12,13,18,19,22,24,23,25,26,27/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s5;d8;s11;;s8;;s14;s13s15;s7;s10s15s18;s18;s18;s6s19;s9s12s17;s11s13s16;d10;d12;d13;s1;s2;s3;s4;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;4.3645,-1.7999,0;4.9353,-6.2039,0;4.7298,-2.7308,0;2.4781,-1.0739,0;4.488,-5.3095,0;4.8533,-4.3786,0;2.8757,-4.6767,0;4.2229,-6.9057,0;2.5079,-3.0657,0;3.3353,-6.445,0;3.241,-3.7458,0;3.4089,-1.5051,0;2.5827,-2.0685,0;2.1261,-.3148,0;4.2839,.0104,0;1.6691,-2.4752,0;4.2298,-3.5968,0;3.4991,-5.4585,0;3.2213,-.4048,0;5.8421,-4.2296,0;1.8868,-4.8258,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;4.7046,-1.4334,0;5.4285,-6.2858,0;5.2284,-2.7681,0;4.6091,-7.2232,0;3.9475,-7.323,0;2.2579,-3.4987,0;2.0302,-2.9183,0;3.1527,-6.9105,0;2.8533,-6.312,0;3.3884,-3.268,0;1.786,-.6814,0;2.4662,.0517,0;1.7595,.0252,0;3.8509,.2604,0;4.7169,-.2396,0;4.5339,.4434,0;1.5652,-2.9643,0;

Duplicates ChEBI182238

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182238.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182238.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182238.sdf

Formula	C₂₁H₂₁N₃O₃
MW	363.42
InChIKey	LBFQJHHYMJAUKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	2.318
PSA	69.72
MR	110.957
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.44169
PM7_Total_Energy_ev	-4306.07436
PM7_Electronic_Energy_ev	-37393.50382
PM7_Dipole_Debye	3.49156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	345.07
PM7_COSMO_Volue_cubic_ang	423.07
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-4.5675
PM7_Electronigativity_ev	4.5675
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	2.554433237418881
OPENEYE_Name	(9~{S},11~{R})-12,12-dimethylspiro[1,7-diazatricyclo[7.5.0.0^{3,7}]tetradeca-3,13-diene-11,2'-indoline]-2,3',8-trione
SMILES	c1ccc2c(c1)C(=O)C3(N2)CC4C(=O)N5C(=CCC5)C(=O)N4C=CC3(C)C
Canonical_SMILES	O=C1[C@@H]2C[C@@]3(Nc4c(C3=O)cccc4)C(C=CN2C(=O)C2=CCCN12)(C)C
InChI	1/C21H21N3O3/c1-20(2)9-11-24-16(19(27)23-10-5-8-15(23)18(24)26)12-21(20)17(25)13-6-3-4-7-14(13)22-21/h3-4,6-9,11,16,22H,5,10,12H2,1-2H3
InChI_3D	1S/C21H21N3O3/c1-20(2)9-11-24-16(19(27)23-10-5-8-15(23)18(24)26)12-21(20)17(25)13-6-3-4-7-14(13)22-21/h3-4,6-9,11,16,22H,5,10,12H2,1-2H3/t16-,21-/m0/s1
AuxInfo	1/0/N:20,21,1,2,14,3,4,8,7,16,9,15,5,6,11,17,10,12,13,18,19,22,24,23,25,26,27/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s5;d8;s11;;s8;;s14;s13s15;s7;s10s15s18;s18;s18;s6s19;s9s12s17;s11s13s16;d10;d12;d13;s1;s2;s3;s4;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;4.3645,-1.7999,0;4.9353,-6.2039,0;4.7298,-2.7308,0;2.4781,-1.0739,0;4.488,-5.3095,0;4.8533,-4.3786,0;2.8757,-4.6767,0;4.2229,-6.9057,0;2.5079,-3.0657,0;3.3353,-6.445,0;3.241,-3.7458,0;3.4089,-1.5051,0;2.5827,-2.0685,0;2.1261,-.3148,0;4.2839,.0104,0;1.6691,-2.4752,0;4.2298,-3.5968,0;3.4991,-5.4585,0;3.2213,-.4048,0;5.8421,-4.2296,0;1.8868,-4.8258,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;4.7046,-1.4334,0;5.4285,-6.2858,0;5.2284,-2.7681,0;4.6091,-7.2232,0;3.9475,-7.323,0;2.2579,-3.4987,0;2.0302,-2.9183,0;3.1527,-6.9105,0;2.8533,-6.312,0;3.3884,-3.268,0;1.786,-.6814,0;2.4662,.0517,0;1.7595,.0252,0;3.8509,.2604,0;4.7169,-.2396,0;4.5339,.4434,0;1.5652,-2.9643,0;
Duplicates	ChEBI182238
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182238.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182238.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182238.sdf