CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194928_s0 (108115)

Formula C₁₀H₁₂N₂O

MW 176.22

InChIKey BBPWQLMHOSRDMA-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.1052

PSA 41.13

MR 58.6234

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.74613

PM7_Total_Energy_ev -2058.18258

PM7_Electronic_Energy_ev -12023.80666

PM7_Dipole_Debye 4.04204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.138

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 205.04

PM7_COSMO_Volue_cubic_ang 213.29

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 8.138

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -4.1365

PM7_Electronigativity_ev 4.1365

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 2.138027271023366

OPENEYE_Name (2~{S})-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

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

Canonical_SMILES C[C@H]1CC(=O)Nc2c(N1)cccc2

InChI 1/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:10,2,1,4,3,8,9,6,5,7,12,11,13/F:m/rA:25cCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s5s7;s6s9;d7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s11;s12;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;.436,-.9143,0;;.4384,.9159,0;-1.2683,1.3027,0;1.4241,-1.1362,0;1.429,1.1418,0;-.1876,-1.696,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0903,1.506,0;-.3915,-.3111,0;-.391,.3116,0;.4381,1.4159,0;-1.3788,.8151,0;-1.7559,1.4132,0;-1.1578,1.7904,0;1.5361,-1.6235,0;1.5415,1.629,0;

Duplicates ChEBI194928_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194928_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194928_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194928_s0.sdf

Formula	C₁₀H₁₂N₂O
MW	176.22
InChIKey	BBPWQLMHOSRDMA-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.1052
PSA	41.13
MR	58.6234
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.74613
PM7_Total_Energy_ev	-2058.18258
PM7_Electronic_Energy_ev	-12023.80666
PM7_Dipole_Debye	4.04204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.138
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	205.04
PM7_COSMO_Volue_cubic_ang	213.29
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	8.138
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-4.1365
PM7_Electronigativity_ev	4.1365
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	2.138027271023366
OPENEYE_Name	(2~{S})-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILES	c1ccc2c(c1)NC(=O)CC(N2)C
Canonical_SMILES	C[C@H]1CC(=O)Nc2c(N1)cccc2
InChI	1/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:10,2,1,4,3,8,9,6,5,7,12,11,13/F:m/rA:25cCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s5s7;s6s9;d7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s11;s12;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;.436,-.9143,0;;.4384,.9159,0;-1.2683,1.3027,0;1.4241,-1.1362,0;1.429,1.1418,0;-.1876,-1.696,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0903,1.506,0;-.3915,-.3111,0;-.391,.3116,0;.4381,1.4159,0;-1.3788,.8151,0;-1.7559,1.4132,0;-1.1578,1.7904,0;1.5361,-1.6235,0;1.5415,1.629,0;
Duplicates	ChEBI194928_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194928_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194928_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194928_s0.sdf