CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193537 (106868)

Formula C₁₈H₁₈N₂O₃

MW 310.35

InChIKey UOYDZPKQPOLDIR-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.4065

PSA 58.64

MR 94.3672

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.40716

PM7_Total_Energy_ev -3711.85387

PM7_Electronic_Energy_ev -28042.84559

PM7_Dipole_Debye 3.07472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 317.97

PM7_COSMO_Volue_cubic_ang 371.09

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 2.8471070395371263

OPENEYE_Name (3~{S})-3-[(4-methoxyphenyl)methyl]-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione

SMILES c1ccc2c(c1)C(=O)N(C(C(=O)N2)Cc3ccc(cc3)OC)C

Canonical_SMILES COc1ccc(cc1)C[C@H]1C(=O)Nc2c(C(=O)N1C)cccc2

InChI 1/C18H18N2O3/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/h3-10,16H,11H2,1-2H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H18N2O3/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/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,6,4,5,7,8,18,10,12,9,11,15,14,13,19,20,22,21,23/E:(7,8)(9,10)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;s14;;;s10s15;s11s14;s13s15s16;d13;d14;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;-.2322,.9784,0;.9648,-.2906,0;5.9444,2.8401,0;4.5761,3.9069,0;.5003,1.6662,0;6.5624,3.6328,0;5.1942,4.6996,0;1.6906,.4013,0;4.9543,2.9812,0;1.4584,1.3796,0;6.1905,4.5666,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;4.2937,-.1946,0;7.7957,5.2171,0;4.3395,2.1925,0;2.0794,2.1743,0;3.5069,.4226,0;2.6132,-1.0242,0;3.5119,3.0868,0;6.8053,5.3553,0;-.3639,-.3429,0;-.711,1.1223,0;1.081,-.7769,0;6.1315,2.3764,0;4.0808,3.9753,0;.3855,2.1528,0;7.0574,3.5623,0;5.005,5.1625,0;4.1769,1.1908,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;7.7267,4.7219,0;7.8648,5.7123,0;8.2909,5.148,0;4.7338,1.8851,0;3.9452,2.5,0;1.8587,2.6229,0;

Duplicates ChEBI193537

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193537.sdf

Formula	C₁₈H₁₈N₂O₃
MW	310.35
InChIKey	UOYDZPKQPOLDIR-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.4065
PSA	58.64
MR	94.3672
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.40716
PM7_Total_Energy_ev	-3711.85387
PM7_Electronic_Energy_ev	-28042.84559
PM7_Dipole_Debye	3.07472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	317.97
PM7_COSMO_Volue_cubic_ang	371.09
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	2.8471070395371263
OPENEYE_Name	(3~{S})-3-[(4-methoxyphenyl)methyl]-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILES	c1ccc2c(c1)C(=O)N(C(C(=O)N2)Cc3ccc(cc3)OC)C
Canonical_SMILES	COc1ccc(cc1)C[C@H]1C(=O)Nc2c(C(=O)N1C)cccc2
InChI	1/C18H18N2O3/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/h3-10,16H,11H2,1-2H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H18N2O3/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/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,6,4,5,7,8,18,10,12,9,11,15,14,13,19,20,22,21,23/E:(7,8)(9,10)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;s14;;;s10s15;s11s14;s13s15s16;d13;d14;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;-.2322,.9784,0;.9648,-.2906,0;5.9444,2.8401,0;4.5761,3.9069,0;.5003,1.6662,0;6.5624,3.6328,0;5.1942,4.6996,0;1.6906,.4013,0;4.9543,2.9812,0;1.4584,1.3796,0;6.1905,4.5666,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;4.2937,-.1946,0;7.7957,5.2171,0;4.3395,2.1925,0;2.0794,2.1743,0;3.5069,.4226,0;2.6132,-1.0242,0;3.5119,3.0868,0;6.8053,5.3553,0;-.3639,-.3429,0;-.711,1.1223,0;1.081,-.7769,0;6.1315,2.3764,0;4.0808,3.9753,0;.3855,2.1528,0;7.0574,3.5623,0;5.005,5.1625,0;4.1769,1.1908,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;7.7267,4.7219,0;7.8648,5.7123,0;8.2909,5.148,0;4.7338,1.8851,0;3.9452,2.5,0;1.8587,2.6229,0;
Duplicates	ChEBI193537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193537.sdf