CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188532 (2530519)

Formula C₂₃H₂₂N₂O₄

MW 390.44

InChIKey LAJOLOSKGSFMEN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.1191

PSA 65.48

MR 114.104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.71952

PM7_Total_Energy_ev -4673.59847

PM7_Electronic_Energy_ev -39758.75192

PM7_Dipole_Debye 5.28759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.989

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 392.07

PM7_COSMO_Volue_cubic_ang 459.91

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 7.989

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -4.2045

PM7_Electronigativity_ev 4.2045

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 2.335555588585018

OPENEYE_Name 5-[(3,4-dimethoxyphenyl)methyl]-3-methoxy-11~{H}-benzo[b][1,4]benzodiazepin-6-one

SMILES c1ccc2c(c1)C(=O)N(c3cc(ccc3N2)OC)Cc4ccc(c(c4)OC)OC

Canonical_SMILES COc1ccc2c(c1)n(Cc1ccc(c(c1)OC)OC)c(=O)c1c([nH]2)cccc1

InChI 1/C23H22N2O4/c1-27-16-9-10-19-20(13-16)25(23(26)17-6-4-5-7-18(17)24-19)14-15-8-11-21(28-2)22(12-15)29-3/h4-13,24H,14H2,1-3H3

InChI_3D 1S/C23H22N2O4/c1-27-16-9-10-19-20(13-16)25(23(26)17-6-4-5-7-18(17)24-19)14-15-8-11-21(28-2)22(12-15)29-3/h4-13,24H,14H2,1-3H3

AuxInfo 1/0/N:20,21,22,1,2,3,5,4,8,6,7,9,10,23,12,16,11,13,14,15,17,18,19,24,25,26,27,28,29/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d4;d6;;;d3;s4d9;d5s11;s6;s10d14;s8d10;s7;s9d17;s11;;;;s12;s13s14;s15s19s23;d19;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:;.2313,-.9837,0;.7377,.6898,0;3.637,3.8236,0;1.2003,-1.2778,0;4.4941,-1.2472,0;4.0663,4.7268,0;5.451,-.9405,0;5.2019,3.0743,0;4.9146,.7195,0;1.6999,.3997,0;4.1997,2.997,0;1.9312,-.584,0;3.7517,-.5772,0;3.962,.4062,0;5.6612,.0428,0;5.0685,4.8042,0;5.6414,3.9783,0;2.3292,1.193,0;6.823,1.3274,0;6.4945,5.7872,0;7.2036,3.2302,0;3.7665,2.0957,0;2.8446,-1.0154,0;3.3333,1.1944,0;1.8935,2.0931,0;6.6129,.3497,0;5.4977,5.7074,0;6.6384,4.0552,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;3.1384,3.7852,0;1.3154,-1.7644,0;4.3889,-1.736,0;3.7831,5.1389,0;5.8217,-1.276,0;5.4833,2.661,0;5.0185,1.2086,0;6.3342,1.4324,0;7.3119,1.2223,0;6.9281,1.8162,0;6.5345,5.2888,0;6.4546,6.2856,0;6.9929,5.8272,0;6.7911,2.9476,0;7.6161,3.5128,0;7.4861,2.8177,0;4.2172,1.8791,0;3.3159,2.3123,0;2.8468,-1.5154,0;

Duplicates CHEMBL5188532

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188532.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188532.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188532.sdf

Formula	C₂₃H₂₂N₂O₄
MW	390.44
InChIKey	LAJOLOSKGSFMEN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.1191
PSA	65.48
MR	114.104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.71952
PM7_Total_Energy_ev	-4673.59847
PM7_Electronic_Energy_ev	-39758.75192
PM7_Dipole_Debye	5.28759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.989
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	392.07
PM7_COSMO_Volue_cubic_ang	459.91
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	7.989
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-4.2045
PM7_Electronigativity_ev	4.2045
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	2.335555588585018
OPENEYE_Name	5-[(3,4-dimethoxyphenyl)methyl]-3-methoxy-11~{H}-benzo[b][1,4]benzodiazepin-6-one
SMILES	c1ccc2c(c1)C(=O)N(c3cc(ccc3N2)OC)Cc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1ccc2c(c1)n(Cc1ccc(c(c1)OC)OC)c(=O)c1c([nH]2)cccc1
InChI	1/C23H22N2O4/c1-27-16-9-10-19-20(13-16)25(23(26)17-6-4-5-7-18(17)24-19)14-15-8-11-21(28-2)22(12-15)29-3/h4-13,24H,14H2,1-3H3
InChI_3D	1S/C23H22N2O4/c1-27-16-9-10-19-20(13-16)25(23(26)17-6-4-5-7-18(17)24-19)14-15-8-11-21(28-2)22(12-15)29-3/h4-13,24H,14H2,1-3H3
AuxInfo	1/0/N:20,21,22,1,2,3,5,4,8,6,7,9,10,23,12,16,11,13,14,15,17,18,19,24,25,26,27,28,29/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d4;d6;;;d3;s4d9;d5s11;s6;s10d14;s8d10;s7;s9d17;s11;;;;s12;s13s14;s15s19s23;d19;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:;.2313,-.9837,0;.7377,.6898,0;3.637,3.8236,0;1.2003,-1.2778,0;4.4941,-1.2472,0;4.0663,4.7268,0;5.451,-.9405,0;5.2019,3.0743,0;4.9146,.7195,0;1.6999,.3997,0;4.1997,2.997,0;1.9312,-.584,0;3.7517,-.5772,0;3.962,.4062,0;5.6612,.0428,0;5.0685,4.8042,0;5.6414,3.9783,0;2.3292,1.193,0;6.823,1.3274,0;6.4945,5.7872,0;7.2036,3.2302,0;3.7665,2.0957,0;2.8446,-1.0154,0;3.3333,1.1944,0;1.8935,2.0931,0;6.6129,.3497,0;5.4977,5.7074,0;6.6384,4.0552,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;3.1384,3.7852,0;1.3154,-1.7644,0;4.3889,-1.736,0;3.7831,5.1389,0;5.8217,-1.276,0;5.4833,2.661,0;5.0185,1.2086,0;6.3342,1.4324,0;7.3119,1.2223,0;6.9281,1.8162,0;6.5345,5.2888,0;6.4546,6.2856,0;6.9929,5.8272,0;6.7911,2.9476,0;7.6161,3.5128,0;7.4861,2.8177,0;4.2172,1.8791,0;3.3159,2.3123,0;2.8468,-1.5154,0;
Duplicates	CHEMBL5188532
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188532.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188532.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188532.sdf