CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193538_t1 (106870)

Formula C₁₈H₁₆N₂O₃

MW 308.34

InChIKey PZCMTBIMXTUPKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 0.1753

PSA 61.19

MR 90.086

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.10273

PM7_Total_Energy_ev -3682.77041

PM7_Electronic_Energy_ev -26779.82377

PM7_Dipole_Debye 6.68747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 319.98

PM7_COSMO_Volue_cubic_ang 361.14

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 3.3233252171624112

OPENEYE_Name (3~{Z})-3-[(4-methoxyphenyl)methylene]-4-methyl-7~{H}-1,4-benzodiazepine-2,5-dione

SMILES C1C=Cc2c(=C1)c(=O)n(c(=Cc3ccc(cc3)OC)c(=O)n2)C

Canonical_SMILES COc1ccc(cc1)/C=c1/c(=O)nc2c(=CCC=C2)c(=O)n1C

InChI 1/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h4-11H,3H2,1-2H3

InChI_3D 1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h4-11H,3H2,1-2H3/b16-11-

AuxInfo 1/0/N:17,18,1,2,3,6,4,5,7,8,16,10,12,9,11,14,15,13,19,20,22,21,23/E:(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:s1;s1;;;d2;d4;s5;d3;s4d5;s6s9;s7d8;s9;;s14;s10w14;;;d11s15;s13s14s17;d13;d15;s12s18;s1;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;/rC:;-.2322,.9784,0;.9648,-.2906,0;5.0228,3.4928,0;6.6857,2.9976,0;.5003,1.6662,0;5.3097,4.4561,0;6.9726,3.9609,0;1.6906,.4013,0;5.7123,2.7683,0;1.4584,1.3796,0;6.2861,4.6951,0;2.6022,-.0243,0;3.7246,1.4039,0;3.0873,2.1814,0;5.4268,1.8099,0;4.2937,-.1946,0;5.8842,6.3799,0;2.0794,2.1743,0;3.5069,.4226,0;2.6132,-1.0242,0;3.5119,3.0868,0;6.5715,5.6535,0;-.0585,-.4966,0;-.4992,-.0289,0;-.711,1.1223,0;1.081,-.7769,0;4.5367,3.376,0;7.0288,2.6339,0;.3855,2.1528,0;4.965,4.8183,0;7.4593,4.0755,0;5.7705,1.4468,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;5.521,6.0363,0;6.2474,6.7236,0;5.5405,6.7431,0;

Duplicates ChEBI193538_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193538_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193538_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193538_t1.sdf

Formula	C₁₈H₁₆N₂O₃
MW	308.34
InChIKey	PZCMTBIMXTUPKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	0.1753
PSA	61.19
MR	90.086
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.10273
PM7_Total_Energy_ev	-3682.77041
PM7_Electronic_Energy_ev	-26779.82377
PM7_Dipole_Debye	6.68747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	319.98
PM7_COSMO_Volue_cubic_ang	361.14
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	3.3233252171624112
OPENEYE_Name	(3~{Z})-3-[(4-methoxyphenyl)methylene]-4-methyl-7~{H}-1,4-benzodiazepine-2,5-dione
SMILES	C1C=Cc2c(=C1)c(=O)n(c(=Cc3ccc(cc3)OC)c(=O)n2)C
Canonical_SMILES	COc1ccc(cc1)/C=c1/c(=O)nc2c(=CCC=C2)c(=O)n1C
InChI	1/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h4-11H,3H2,1-2H3
InChI_3D	1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h4-11H,3H2,1-2H3/b16-11-
AuxInfo	1/0/N:17,18,1,2,3,6,4,5,7,8,16,10,12,9,11,14,15,13,19,20,22,21,23/E:(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:s1;s1;;;d2;d4;s5;d3;s4d5;s6s9;s7d8;s9;;s14;s10w14;;;d11s15;s13s14s17;d13;d15;s12s18;s1;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;/rC:;-.2322,.9784,0;.9648,-.2906,0;5.0228,3.4928,0;6.6857,2.9976,0;.5003,1.6662,0;5.3097,4.4561,0;6.9726,3.9609,0;1.6906,.4013,0;5.7123,2.7683,0;1.4584,1.3796,0;6.2861,4.6951,0;2.6022,-.0243,0;3.7246,1.4039,0;3.0873,2.1814,0;5.4268,1.8099,0;4.2937,-.1946,0;5.8842,6.3799,0;2.0794,2.1743,0;3.5069,.4226,0;2.6132,-1.0242,0;3.5119,3.0868,0;6.5715,5.6535,0;-.0585,-.4966,0;-.4992,-.0289,0;-.711,1.1223,0;1.081,-.7769,0;4.5367,3.376,0;7.0288,2.6339,0;.3855,2.1528,0;4.965,4.8183,0;7.4593,4.0755,0;5.7705,1.4468,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;5.521,6.0363,0;6.2474,6.7236,0;5.5405,6.7431,0;
Duplicates	ChEBI193538_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193538_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193538_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193538_t1.sdf