CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195147_s0 (108344)

Formula C₁₂H₁₆N₂O

MW 204.27

InChIKey XLCUHBZBXLYRMW-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

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 1.56

logP 2.722

PSA 41.13

MR 68.5554

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.35496

PM7_Total_Energy_ev -2358.40668

PM7_Electronic_Energy_ev -15170.99941

PM7_Dipole_Debye 4.54139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.908

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 240.62

PM7_COSMO_Volue_cubic_ang 257.14

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 7.908

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -3.958

PM7_Electronigativity_ev 3.958

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 1.9830081012658227

OPENEYE_Name (2~{S})-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

SMILES c1c(c(cc2c1NC(=O)CC(N2)C)C)C

Canonical_SMILES O=C1C[C@H](C)Nc2c(N1)cc(C)c(c2)C

InChI 1/C12H16N2O/c1-7-4-10-11(5-8(7)2)14-12(15)6-9(3)13-10/h4-5,9,13H,6H2,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H16N2O/c1-7-4-10-11(5-8(7)2)14-12(15)6-9(3)13-10/h4-5,9,13H,6H2,1-3H3,(H,14,15)/t9-/m0/s1

AuxInfo 1/1/N:11,10,12,2,1,8,4,3,9,6,5,7,14,13,15/F:m/rA:31cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s8;s3;s4;s9;s5s7;s6s9;d7;s1;s2;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:3.0837,-1.0052,0;3.0895,1.006,0;3.9567,-.5076,0;3.9596,.4979,0;2.2192,-.5026,0;2.222,.5029,0;.436,-.9143,0;;.4384,.9159,0;4.8206,-1.0112,0;4.8276,.9945,0;-1.2683,1.3027,0;1.4241,-1.1362,0;1.429,1.1418,0;-.1876,-1.696,0;3.0816,-1.5052,0;3.0903,1.506,0;-.3915,-.3111,0;-.391,.3116,0;.4381,1.4159,0;5.0724,-.5793,0;4.5688,-1.4432,0;5.2526,-1.2631,0;5.0759,.5605,0;4.5793,1.4285,0;5.2616,1.2428,0;-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 ChEBI195147_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195147_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195147_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195147_s0.sdf

Formula	C₁₂H₁₆N₂O
MW	204.27
InChIKey	XLCUHBZBXLYRMW-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
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	1.56
logP	2.722
PSA	41.13
MR	68.5554
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.35496
PM7_Total_Energy_ev	-2358.40668
PM7_Electronic_Energy_ev	-15170.99941
PM7_Dipole_Debye	4.54139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.908
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	240.62
PM7_COSMO_Volue_cubic_ang	257.14
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	7.908
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-3.958
PM7_Electronigativity_ev	3.958
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	1.9830081012658227
OPENEYE_Name	(2~{S})-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILES	c1c(c(cc2c1NC(=O)CC(N2)C)C)C
Canonical_SMILES	O=C1C[C@H](C)Nc2c(N1)cc(C)c(c2)C
InChI	1/C12H16N2O/c1-7-4-10-11(5-8(7)2)14-12(15)6-9(3)13-10/h4-5,9,13H,6H2,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H16N2O/c1-7-4-10-11(5-8(7)2)14-12(15)6-9(3)13-10/h4-5,9,13H,6H2,1-3H3,(H,14,15)/t9-/m0/s1
AuxInfo	1/1/N:11,10,12,2,1,8,4,3,9,6,5,7,14,13,15/F:m/rA:31cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s8;s3;s4;s9;s5s7;s6s9;d7;s1;s2;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:3.0837,-1.0052,0;3.0895,1.006,0;3.9567,-.5076,0;3.9596,.4979,0;2.2192,-.5026,0;2.222,.5029,0;.436,-.9143,0;;.4384,.9159,0;4.8206,-1.0112,0;4.8276,.9945,0;-1.2683,1.3027,0;1.4241,-1.1362,0;1.429,1.1418,0;-.1876,-1.696,0;3.0816,-1.5052,0;3.0903,1.506,0;-.3915,-.3111,0;-.391,.3116,0;.4381,1.4159,0;5.0724,-.5793,0;4.5688,-1.4432,0;5.2526,-1.2631,0;5.0759,.5605,0;4.5793,1.4285,0;5.2616,1.2428,0;-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	ChEBI195147_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195147_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195147_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195147_s0.sdf