CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190989_s0 (104855)

Formula C₁₀H₁₀N₂O₂

MW 190.2

InChIKey LJONQULKOKMKBR-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 1.2238

PSA 58.2

MR 58.4869

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.16547

PM7_Total_Energy_ev -2326.65823

PM7_Electronic_Energy_ev -13334.41866

PM7_Dipole_Debye 3.4585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 207.72

PM7_COSMO_Volue_cubic_ang 216.74

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 3.0265643612740027

OPENEYE_Name (3~{S})-3-methyl-3,4-dihydro-1~{H}-1,4-benzodiazepine-2,5-dione

SMILES c1ccc2c(c1)C(=O)NC(C(=O)N2)C

Canonical_SMILES O=C1Nc2ccccc2C(=O)N[C@H]1C

InChI 1/C10H10N2O2/c1-6-9(13)12-8-5-3-2-4-7(8)10(14)11-6/h2-6H,1H3,(H,11,14)(H,12,13)/f/h11-12H

InChI_3D 1S/C10H10N2O2/c1-6-9(13)12-8-5-3-2-4-7(8)10(14)11-6/h2-6H,1H3,(H,11,14)(H,12,13)/t6-/m0/s1

AuxInfo 1/1/N:10,1,2,3,4,9,5,6,8,7,12,11,14,13/F:m/rA:24cCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s9;s6s8;s7s9;d7;d8;s1;s2;s3;s4;s9;s10;s10;s10;s11;s12;/rC:;-.2322,.9784,0;.9648,-.2906,0;.5003,1.6662,0;1.6906,.4013,0;1.4584,1.3796,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;4.3395,2.1925,0;2.0794,2.1743,0;3.5069,.4226,0;2.6132,-1.0242,0;3.5119,3.0868,0;-.3639,-.3429,0;-.711,1.1223,0;1.081,-.7769,0;.3855,2.1528,0;4.1769,1.1908,0;4.7338,1.8851,0;3.9452,2.5,0;4.6469,2.5868,0;1.8587,2.6229,0;3.9003,.114,0;

Duplicates ChEBI190989_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190989_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190989_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190989_s0.sdf

Formula	C₁₀H₁₀N₂O₂
MW	190.2
InChIKey	LJONQULKOKMKBR-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	1.2238
PSA	58.2
MR	58.4869
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.16547
PM7_Total_Energy_ev	-2326.65823
PM7_Electronic_Energy_ev	-13334.41866
PM7_Dipole_Debye	3.4585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	207.72
PM7_COSMO_Volue_cubic_ang	216.74
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	3.0265643612740027
OPENEYE_Name	(3~{S})-3-methyl-3,4-dihydro-1~{H}-1,4-benzodiazepine-2,5-dione
SMILES	c1ccc2c(c1)C(=O)NC(C(=O)N2)C
Canonical_SMILES	O=C1Nc2ccccc2C(=O)N[C@H]1C
InChI	1/C10H10N2O2/c1-6-9(13)12-8-5-3-2-4-7(8)10(14)11-6/h2-6H,1H3,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C10H10N2O2/c1-6-9(13)12-8-5-3-2-4-7(8)10(14)11-6/h2-6H,1H3,(H,11,14)(H,12,13)/t6-/m0/s1
AuxInfo	1/1/N:10,1,2,3,4,9,5,6,8,7,12,11,14,13/F:m/rA:24cCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s9;s6s8;s7s9;d7;d8;s1;s2;s3;s4;s9;s10;s10;s10;s11;s12;/rC:;-.2322,.9784,0;.9648,-.2906,0;.5003,1.6662,0;1.6906,.4013,0;1.4584,1.3796,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;4.3395,2.1925,0;2.0794,2.1743,0;3.5069,.4226,0;2.6132,-1.0242,0;3.5119,3.0868,0;-.3639,-.3429,0;-.711,1.1223,0;1.081,-.7769,0;.3855,2.1528,0;4.1769,1.1908,0;4.7338,1.8851,0;3.9452,2.5,0;4.6469,2.5868,0;1.8587,2.6229,0;3.9003,.114,0;
Duplicates	ChEBI190989_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190989_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190989_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190989_s0.sdf