CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192970 (2535422)

Formula C₂₂H₂₀N₂O₃

MW 360.41

InChIKey GDOXSCKVQFZVHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.1105

PSA 56.25

MR 107.612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.24748

PM7_Total_Energy_ev -4228.90041

PM7_Electronic_Energy_ev -34551.74708

PM7_Dipole_Debye 5.91506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.967

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 371.35

PM7_COSMO_Volue_cubic_ang 426.73

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 7.967

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -4.1795

PM7_Electronigativity_ev 4.1795

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 2.3060356765676566

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

SMILES c1ccc2c(c1)C(=O)N(c3cc(ccc3N2)OC)Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)Cn1c2cc(OC)ccc2[nH]c2c(c1=O)cccc2

InChI 1/C22H20N2O3/c1-26-16-9-7-15(8-10-16)14-24-21-13-17(27-2)11-12-20(21)23-19-6-4-3-5-18(19)22(24)25/h3-13,23H,14H2,1-2H3

InChI_3D 1S/C22H20N2O3/c1-26-16-9-7-15(8-10-16)14-24-21-13-17(27-2)11-12-20(21)23-19-6-4-3-5-18(19)22(24)25/h3-13,23H,14H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,6,4,5,8,9,10,7,11,22,13,17,18,12,14,15,16,19,23,24,25,26,27/E:(7,8)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;d4;s5;d7;;d3;s4d5;d6s12;s7;s11d15;s8d9;s10d11;s12;;;s13;s14s15;s16s19s22;d19;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:;.2313,-.9837,0;.7377,.6898,0;3.6334,3.8212,0;5.1971,3.0696,0;1.2003,-1.2778,0;4.4941,-1.2472,0;4.0688,4.7272,0;5.6326,3.9755,0;5.451,-.9405,0;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;5.0706,4.8089,0;5.6612,.0428,0;2.3292,1.193,0;4.9399,6.5361,0;6.823,1.3274,0;3.7665,2.0957,0;2.8446,-1.0154,0;3.3333,1.1944,0;1.8935,2.0931,0;5.5039,5.7102,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;3.1349,3.7827,0;5.4785,2.6563,0;1.3154,-1.7644,0;4.3889,-1.736,0;3.7856,5.1392,0;6.1313,4.0118,0;5.8217,-1.276,0;5.0185,1.2086,0;5.3528,6.818,0;4.6579,6.949,0;4.527,6.2541,0;6.3342,1.4324,0;7.3119,1.2223,0;6.9281,1.8162,0;4.2172,1.8791,0;3.3159,2.3123,0;2.8468,-1.5154,0;

Duplicates CHEMBL5192970

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192970.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192970.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192970.sdf

Formula	C₂₂H₂₀N₂O₃
MW	360.41
InChIKey	GDOXSCKVQFZVHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.1105
PSA	56.25
MR	107.612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.24748
PM7_Total_Energy_ev	-4228.90041
PM7_Electronic_Energy_ev	-34551.74708
PM7_Dipole_Debye	5.91506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.967
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	371.35
PM7_COSMO_Volue_cubic_ang	426.73
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	7.967
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-4.1795
PM7_Electronigativity_ev	4.1795
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	2.3060356765676566
OPENEYE_Name	3-methoxy-5-[(4-methoxyphenyl)methyl]-11~{H}-benzo[b][1,4]benzodiazepin-6-one
SMILES	c1ccc2c(c1)C(=O)N(c3cc(ccc3N2)OC)Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)Cn1c2cc(OC)ccc2[nH]c2c(c1=O)cccc2
InChI	1/C22H20N2O3/c1-26-16-9-7-15(8-10-16)14-24-21-13-17(27-2)11-12-20(21)23-19-6-4-3-5-18(19)22(24)25/h3-13,23H,14H2,1-2H3
InChI_3D	1S/C22H20N2O3/c1-26-16-9-7-15(8-10-16)14-24-21-13-17(27-2)11-12-20(21)23-19-6-4-3-5-18(19)22(24)25/h3-13,23H,14H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,6,4,5,8,9,10,7,11,22,13,17,18,12,14,15,16,19,23,24,25,26,27/E:(7,8)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;d4;s5;d7;;d3;s4d5;d6s12;s7;s11d15;s8d9;s10d11;s12;;;s13;s14s15;s16s19s22;d19;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:;.2313,-.9837,0;.7377,.6898,0;3.6334,3.8212,0;5.1971,3.0696,0;1.2003,-1.2778,0;4.4941,-1.2472,0;4.0688,4.7272,0;5.6326,3.9755,0;5.451,-.9405,0;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;5.0706,4.8089,0;5.6612,.0428,0;2.3292,1.193,0;4.9399,6.5361,0;6.823,1.3274,0;3.7665,2.0957,0;2.8446,-1.0154,0;3.3333,1.1944,0;1.8935,2.0931,0;5.5039,5.7102,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;3.1349,3.7827,0;5.4785,2.6563,0;1.3154,-1.7644,0;4.3889,-1.736,0;3.7856,5.1392,0;6.1313,4.0118,0;5.8217,-1.276,0;5.0185,1.2086,0;5.3528,6.818,0;4.6579,6.949,0;4.527,6.2541,0;6.3342,1.4324,0;7.3119,1.2223,0;6.9281,1.8162,0;4.2172,1.8791,0;3.3159,2.3123,0;2.8468,-1.5154,0;
Duplicates	CHEMBL5192970
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192970.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192970.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192970.sdf