CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185894 (2527712)

Formula C₂₄H₂₄N₂O₅

MW 420.46

InChIKey OXQMFJRQYYWPJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.1277

PSA 74.71

MR 120.596

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.8065

PM7_Total_Energy_ev -5118.34566

PM7_Electronic_Energy_ev -45460.83247

PM7_Dipole_Debye 6.68723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.073

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 410.98

PM7_COSMO_Volue_cubic_ang 494.75

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 8.073

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -4.282

PM7_Electronigativity_ev 4.282

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 2.418296491690847

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

SMILES c1ccc2c(c1)C(=O)N(c3cc(ccc3N2)OC)Cc4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1ccc2c(c1)n(Cc1cc(OC)c(c(c1)OC)OC)c(=O)c1c([nH]2)cccc1

InChI 1/C24H24N2O5/c1-28-16-9-10-19-20(13-16)26(24(27)17-7-5-6-8-18(17)25-19)14-15-11-21(29-2)23(31-4)22(12-15)30-3/h5-13,25H,14H2,1-4H3

InChI_3D 1S/C24H24N2O5/c1-28-16-9-10-19-20(13-16)26(24(27)17-7-5-6-8-18(17)25-19)14-15-11-21(29-2)23(31-4)22(12-15)30-3/h5-13,25H,14H2,1-4H3

AuxInfo 1/0/N:20,21,22,23,1,2,3,4,6,5,7,8,9,24,11,15,10,12,13,14,16,17,18,19,25,26,27,28,29,30,31/E:(2,3)(11,12)(21,22)(29,30)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d7s8;d4s10;s5;s9d13;s6d9;s7;d8;d16s17;s10;;;;;s11;s12s13;s14s19s24;d19;s15s20;s16s21;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;3.6334,3.8212,0;5.1971,3.0696,0;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;4.0688,4.7272,0;5.6326,3.9755,0;5.0706,4.8089,0;2.3292,1.193,0;6.823,1.3274,0;2.5055,5.4729,0;7.0658,4.9481,0;4.9399,6.5361,0;3.7665,2.0957,0;2.8446,-1.0154,0;3.3333,1.1944,0;1.8935,2.0931,0;6.6129,.3497,0;3.5025,5.5513,0;6.6299,4.0481,0;5.5039,5.7102,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;3.1349,3.7827,0;5.4785,2.6563,0;5.0185,1.2086,0;6.3342,1.4324,0;7.3119,1.2223,0;6.9281,1.8162,0;2.5447,4.9744,0;2.4663,5.9714,0;2.0071,5.4337,0;6.6158,5.166,0;7.5158,4.7302,0;7.2837,5.3981,0;5.3528,6.818,0;4.527,6.2541,0;4.6579,6.949,0;4.2172,1.8791,0;3.3159,2.3123,0;2.8468,-1.5154,0;

Duplicates CHEMBL5185894

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185894.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185894.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185894.sdf

Formula	C₂₄H₂₄N₂O₅
MW	420.46
InChIKey	OXQMFJRQYYWPJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.1277
PSA	74.71
MR	120.596
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.8065
PM7_Total_Energy_ev	-5118.34566
PM7_Electronic_Energy_ev	-45460.83247
PM7_Dipole_Debye	6.68723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.073
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	410.98
PM7_COSMO_Volue_cubic_ang	494.75
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	8.073
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-4.282
PM7_Electronigativity_ev	4.282
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	2.418296491690847
OPENEYE_Name	3-methoxy-5-[(3,4,5-trimethoxyphenyl)methyl]-11~{H}-benzo[b][1,4]benzodiazepin-6-one
SMILES	c1ccc2c(c1)C(=O)N(c3cc(ccc3N2)OC)Cc4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1ccc2c(c1)n(Cc1cc(OC)c(c(c1)OC)OC)c(=O)c1c([nH]2)cccc1
InChI	1/C24H24N2O5/c1-28-16-9-10-19-20(13-16)26(24(27)17-7-5-6-8-18(17)25-19)14-15-11-21(29-2)23(31-4)22(12-15)30-3/h5-13,25H,14H2,1-4H3
InChI_3D	1S/C24H24N2O5/c1-28-16-9-10-19-20(13-16)26(24(27)17-7-5-6-8-18(17)25-19)14-15-11-21(29-2)23(31-4)22(12-15)30-3/h5-13,25H,14H2,1-4H3
AuxInfo	1/0/N:20,21,22,23,1,2,3,4,6,5,7,8,9,24,11,15,10,12,13,14,16,17,18,19,25,26,27,28,29,30,31/E:(2,3)(11,12)(21,22)(29,30)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d7s8;d4s10;s5;s9d13;s6d9;s7;d8;d16s17;s10;;;;;s11;s12s13;s14s19s24;d19;s15s20;s16s21;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;3.6334,3.8212,0;5.1971,3.0696,0;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;4.0688,4.7272,0;5.6326,3.9755,0;5.0706,4.8089,0;2.3292,1.193,0;6.823,1.3274,0;2.5055,5.4729,0;7.0658,4.9481,0;4.9399,6.5361,0;3.7665,2.0957,0;2.8446,-1.0154,0;3.3333,1.1944,0;1.8935,2.0931,0;6.6129,.3497,0;3.5025,5.5513,0;6.6299,4.0481,0;5.5039,5.7102,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;3.1349,3.7827,0;5.4785,2.6563,0;5.0185,1.2086,0;6.3342,1.4324,0;7.3119,1.2223,0;6.9281,1.8162,0;2.5447,4.9744,0;2.4663,5.9714,0;2.0071,5.4337,0;6.6158,5.166,0;7.5158,4.7302,0;7.2837,5.3981,0;5.3528,6.818,0;4.527,6.2541,0;4.6579,6.949,0;4.2172,1.8791,0;3.3159,2.3123,0;2.8468,-1.5154,0;
Duplicates	CHEMBL5185894
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185894.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185894.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185894.sdf