CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181479 (97014)

Formula C₁₂H₁₂N₂O₂

MW 216.24

InChIKey MXBNEEHQIDLPLQ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.3192

PSA 49.41

MR 66.0812

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.65765

PM7_Total_Energy_ev -2599.17698

PM7_Electronic_Energy_ev -16516.85284

PM7_Dipole_Debye 2.97307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 226.83

PM7_COSMO_Volue_cubic_ang 245.6

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 2.9048757601835917

OPENEYE_Name (6~{a}~{S})-6~{a},7,8,9-tetrahydro-5~{H}-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

SMILES c1ccc2c(c1)C(=O)N3CCCC3C(=O)N2

Canonical_SMILES O=C1Nc2ccccc2C(=O)N2[C@H]1CCC2

InChI 1/C12H12N2O2/c15-11-10-6-3-7-14(10)12(16)8-4-1-2-5-9(8)13-11/h1-2,4-5,10H,3,6-7H2,(H,13,15)/f/h13H

InChI_3D 1S/C12H12N2O2/c15-11-10-6-3-7-14(10)12(16)8-4-1-2-5-9(8)13-11/h1-2,4-5,10H,3,6-7H2,(H,13,15)/t10-/m0/s1

AuxInfo 1/1/N:1,2,9,3,4,10,11,5,6,12,8,7,13,14,16,15/F:m/rA:28cCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s9;s8s10;s6s8;s7s11s12;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;2.4888,.717,0;2.3209,2.9577,0;4.7191,2.0108,0;4.0725,2.7736,0;4.1934,1.1601,0;3.1472,2.3944,0;1.3653,2.6629,0;3.2219,1.3972,0;2.7836,-.2386,0;2.47,3.9465,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.0646,2.3722,0;5.1146,1.7049,0;3.8355,3.2139,0;4.4856,3.0552,0;4.6439,.9431,0;4.0247,.6894,0;2.7141,2.1444,0;1.0253,3.0294,0;

Duplicates ChEBI181479

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181479.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181479.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181479.sdf

Formula	C₁₂H₁₂N₂O₂
MW	216.24
InChIKey	MXBNEEHQIDLPLQ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.3192
PSA	49.41
MR	66.0812
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.65765
PM7_Total_Energy_ev	-2599.17698
PM7_Electronic_Energy_ev	-16516.85284
PM7_Dipole_Debye	2.97307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	226.83
PM7_COSMO_Volue_cubic_ang	245.6
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	2.9048757601835917
OPENEYE_Name	(6~{a}~{S})-6~{a},7,8,9-tetrahydro-5~{H}-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILES	c1ccc2c(c1)C(=O)N3CCCC3C(=O)N2
Canonical_SMILES	O=C1Nc2ccccc2C(=O)N2[C@H]1CCC2
InChI	1/C12H12N2O2/c15-11-10-6-3-7-14(10)12(16)8-4-1-2-5-9(8)13-11/h1-2,4-5,10H,3,6-7H2,(H,13,15)/f/h13H
InChI_3D	1S/C12H12N2O2/c15-11-10-6-3-7-14(10)12(16)8-4-1-2-5-9(8)13-11/h1-2,4-5,10H,3,6-7H2,(H,13,15)/t10-/m0/s1
AuxInfo	1/1/N:1,2,9,3,4,10,11,5,6,12,8,7,13,14,16,15/F:m/rA:28cCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s9;s8s10;s6s8;s7s11s12;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;2.4888,.717,0;2.3209,2.9577,0;4.7191,2.0108,0;4.0725,2.7736,0;4.1934,1.1601,0;3.1472,2.3944,0;1.3653,2.6629,0;3.2219,1.3972,0;2.7836,-.2386,0;2.47,3.9465,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.0646,2.3722,0;5.1146,1.7049,0;3.8355,3.2139,0;4.4856,3.0552,0;4.6439,.9431,0;4.0247,.6894,0;2.7141,2.1444,0;1.0253,3.0294,0;
Duplicates	ChEBI181479
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181479.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181479.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181479.sdf