CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08717 (8340)

Formula C₁₂H₁₄N₂O₃

MW 234.25

InChIKey CLWDLBDPVUWYEW-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP 0.9897

PSA 69.64

MR 69.5455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.39151

PM7_Total_Energy_ev -2921.54418

PM7_Electronic_Energy_ev -18725.39719

PM7_Dipole_Debye 2.30355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 252.99

PM7_COSMO_Volue_cubic_ang 273.1

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -4.26

PM7_Electronigativity_ev 4.26

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 2.149680170575693

OPENEYE_Name 2-[(2~{S})-4-methyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid

SMILES c1ccc2c(c1)CN(C(=O)C(N2)CC(=O)O)C

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccccc2CN(C1=O)C

InChI 1/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:11,1,2,3,4,12,9,5,6,10,8,7,13,14,16,17,15/E:(15,16)/F:11,1,2,3,4,12,9,5,6,10,8,7,13,14,17,16,15/rA:31cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7;;s8s10;s6s10;s7s9s11;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s12;s12;s13;s17;/rC:;-.2322,.9784,0;.9648,-.2906,0;.5003,1.6662,0;1.6906,.4013,0;1.4584,1.3796,0;3.7246,1.4039,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;4.2937,-.1946,0;4.6553,2.9585,0;2.0794,2.1743,0;3.5069,.4226,0;4.6973,1.6359,0;6.3839,2.8486,0;5.6148,4.4005,0;-.3639,-.3429,0;-.711,1.1223,0;1.081,-.7769,0;.3855,2.1528,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;4.8773,2.5105,0;4.4333,3.4065,0;1.8587,2.6229,0;6.0628,4.6225,0;

Duplicates DB08717

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08717.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08717.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08717.sdf

Formula	C₁₂H₁₄N₂O₃
MW	234.25
InChIKey	CLWDLBDPVUWYEW-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	0.9897
PSA	69.64
MR	69.5455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.39151
PM7_Total_Energy_ev	-2921.54418
PM7_Electronic_Energy_ev	-18725.39719
PM7_Dipole_Debye	2.30355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	252.99
PM7_COSMO_Volue_cubic_ang	273.1
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-4.26
PM7_Electronigativity_ev	4.26
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	2.149680170575693
OPENEYE_Name	2-[(2~{S})-4-methyl-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1ccc2c(c1)CN(C(=O)C(N2)CC(=O)O)C
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccccc2CN(C1=O)C
InChI	1/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:11,1,2,3,4,12,9,5,6,10,8,7,13,14,16,17,15/E:(15,16)/F:11,1,2,3,4,12,9,5,6,10,8,7,13,14,17,16,15/rA:31cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7;;s8s10;s6s10;s7s9s11;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s12;s12;s13;s17;/rC:;-.2322,.9784,0;.9648,-.2906,0;.5003,1.6662,0;1.6906,.4013,0;1.4584,1.3796,0;3.7246,1.4039,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;4.2937,-.1946,0;4.6553,2.9585,0;2.0794,2.1743,0;3.5069,.4226,0;4.6973,1.6359,0;6.3839,2.8486,0;5.6148,4.4005,0;-.3639,-.3429,0;-.711,1.1223,0;1.081,-.7769,0;.3855,2.1528,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;4.8773,2.5105,0;4.4333,3.4065,0;1.8587,2.6229,0;6.0628,4.6225,0;
Duplicates	DB08717
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08717.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08717.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08717.sdf