CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193018_s0 (106482)

Formula C₁₇H₁₄N₂O₃

MW 294.31

InChIKey APLKWZASYUZSBL-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.2544

PSA 61.94

MR 86.8842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.62144

PM7_Total_Energy_ev -3533.63217

PM7_Electronic_Energy_ev -26263.92955

PM7_Dipole_Debye 4.48301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 284.13

PM7_COSMO_Volue_cubic_ang 343.77

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 3.027928291896869

OPENEYE_Name (3~{R},3'~{R})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione

SMILES c1ccc(cc1)C2C3(O2)C(=O)Nc4ccccc4C(=O)N3C

Canonical_SMILES O=C1c2ccccc2NC(=O)[C@]2(N1C)O[C@@H]2c1ccccc1

InChI 1/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/f/h18H

InChI_3D 1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17-/m1/s1

AuxInfo 1/1/N:17,1,3,4,2,5,7,8,6,9,11,10,12,15,13,14,16,18,19,20,21,22/E:(3,4)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s14s15;;s12s14;s13s16s17;d13;d14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s17;s18;/rC:;-.8316,7.7264,0;-.8675,.4975,0;.8675,.4975,0;.1533,7.9,0;-1.1736,6.7867,0;-.8675,1.5027,0;.8675,1.5027,0;.796,7.134,0;-.5308,6.0206,0;0,2.0104,0;.454,6.1943,0;-1.009,5.1424,0;1.154,4.5338,0;0,3.0104,0;.342,3.9501,0;-1.7786,2.9088,0;1.2038,5.5326,0;-.6206,4.2209,0;-2.0078,5.1923,0;2.0322,4.0556,0;.9848,3.184,0;0,-.5,0;-1.1529,8.1094,0;-1.3001,.2469,0;1.3001,.2469,0;.3243,8.3699,0;-1.666,6.6999,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2884,7.2208,0;-.4924,3.0972,0;-2.1534,3.2397,0;-1.4037,2.578,0;-2.1094,2.5339,0;1.6645,5.7268,0;

Duplicates ChEBI193018_s0;ChEBI193522

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193018_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193018_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193018_s0.sdf

Formula	C₁₇H₁₄N₂O₃
MW	294.31
InChIKey	APLKWZASYUZSBL-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.2544
PSA	61.94
MR	86.8842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.62144
PM7_Total_Energy_ev	-3533.63217
PM7_Electronic_Energy_ev	-26263.92955
PM7_Dipole_Debye	4.48301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	284.13
PM7_COSMO_Volue_cubic_ang	343.77
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	3.027928291896869
OPENEYE_Name	(3~{R},3'~{R})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
SMILES	c1ccc(cc1)C2C3(O2)C(=O)Nc4ccccc4C(=O)N3C
Canonical_SMILES	O=C1c2ccccc2NC(=O)[C@]2(N1C)O[C@@H]2c1ccccc1
InChI	1/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/f/h18H
InChI_3D	1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17-/m1/s1
AuxInfo	1/1/N:17,1,3,4,2,5,7,8,6,9,11,10,12,15,13,14,16,18,19,20,21,22/E:(3,4)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s14s15;;s12s14;s13s16s17;d13;d14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s17;s18;/rC:;-.8316,7.7264,0;-.8675,.4975,0;.8675,.4975,0;.1533,7.9,0;-1.1736,6.7867,0;-.8675,1.5027,0;.8675,1.5027,0;.796,7.134,0;-.5308,6.0206,0;0,2.0104,0;.454,6.1943,0;-1.009,5.1424,0;1.154,4.5338,0;0,3.0104,0;.342,3.9501,0;-1.7786,2.9088,0;1.2038,5.5326,0;-.6206,4.2209,0;-2.0078,5.1923,0;2.0322,4.0556,0;.9848,3.184,0;0,-.5,0;-1.1529,8.1094,0;-1.3001,.2469,0;1.3001,.2469,0;.3243,8.3699,0;-1.666,6.6999,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2884,7.2208,0;-.4924,3.0972,0;-2.1534,3.2397,0;-1.4037,2.578,0;-2.1094,2.5339,0;1.6645,5.7268,0;
Duplicates	ChEBI193018_s0;ChEBI193522
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193018_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193018_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193018_s0.sdf