CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109511 (10219)

Formula C₂₂H₂₄N₄O₂

MW 376.46

InChIKey WOHJDBQRHPBJCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.9103

PSA 57.58

MR 117.302

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.6814

PM7_Total_Energy_ev -4360.98004

PM7_Electronic_Energy_ev -38939.87367

PM7_Dipole_Debye 3.02824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 358.66

PM7_COSMO_Volue_cubic_ang 466.27

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.3485

PM7_Electronigativity_ev 4.3485

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 2.2878950090744103

OPENEYE_Name ~{N},4-dimethyl-~{N}-[(1-methylindol-2-yl)methyl]-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepine-7-carboxamide

SMILES c1ccc2c(c1)cc(n2C)CN(C(=O)c3ccc4c(c3)CN(C(=O)CN4)C)C

Canonical_SMILES O=C1CNc2c(CN1C)cc(cc2)C(=O)N(Cc1cc2c(n1C)cccc2)C

InChI 1/C22H24N4O2/c1-24-13-17-10-16(8-9-19(17)23-12-21(24)27)22(28)25(2)14-18-11-15-6-4-5-7-20(15)26(18)3/h4-11,23H,12-14H2,1-3H3

InChI_3D 1S/C22H24N4O2/c1-24-13-17-10-16(8-9-19(17)23-12-21(24)27)22(28)25(2)14-18-11-15-6-4-5-7-20(15)26(18)3/h4-11,23H,12-14H2,1-3H3

AuxInfo 1/0/N:20,21,19,1,2,3,5,4,6,8,7,18,17,22,9,10,11,14,13,12,15,16,24,25,26,23,27,28/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s4d8;s8;d5s9;s6d11;d7;;s10;s11;s15;;;;s14;s12s14s19;s13s18;s15s17s20;s16s21s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;/rC:-5.8772,-3.6576,0;-5.1874,-4.3896,0;-5.5869,-2.7,0;-.2322,.9784,0;-4.2073,-4.164,0;.5003,1.6662,0;-4.131,-1.5827,0;.9648,-.2906,0;-4.6146,-2.4662,0;;1.6906,.4013,0;-3.924,-3.1991,0;1.4584,1.3796,0;-3.1413,-1.7698,0;3.7246,1.4039,0;-.7278,-.6857,0;2.6022,-.0243,0;3.0873,2.1814,0;-2.1364,-3.2489,0;4.2937,-.1946,0;-1.9156,.5749,0;-2.4135,-1.084,0;-3.0135,-2.7686,0;2.0794,2.1743,0;3.5069,.4226,0;-1.6856,-.3983,0;4.6973,1.6359,0;-.4979,-1.6589,0;-6.364,-3.7719,0;-5.3326,-4.8681,0;-5.9299,-2.3363,0;-.711,1.1223,0;-3.8644,-4.5279,0;.3855,2.1528,0;-4.3446,-1.1307,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;3.5353,2.4034,0;-2.3766,-3.6875,0;-1.8963,-2.8103,0;-1.6979,-3.489,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-1.429,.6899,0;-2.4022,.4599,0;-2.0306,1.0615,0;-2.0706,-1.448,0;-2.7564,-.7201,0;1.8587,2.6229,0;

Duplicates CHEMBL109511

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109511.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109511.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109511.sdf

Formula	C₂₂H₂₄N₄O₂
MW	376.46
InChIKey	WOHJDBQRHPBJCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.9103
PSA	57.58
MR	117.302
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.6814
PM7_Total_Energy_ev	-4360.98004
PM7_Electronic_Energy_ev	-38939.87367
PM7_Dipole_Debye	3.02824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	358.66
PM7_COSMO_Volue_cubic_ang	466.27
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.3485
PM7_Electronigativity_ev	4.3485
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	2.2878950090744103
OPENEYE_Name	~{N},4-dimethyl-~{N}-[(1-methylindol-2-yl)methyl]-3-oxo-2,5-dihydro-1~{H}-1,4-benzodiazepine-7-carboxamide
SMILES	c1ccc2c(c1)cc(n2C)CN(C(=O)c3ccc4c(c3)CN(C(=O)CN4)C)C
Canonical_SMILES	O=C1CNc2c(CN1C)cc(cc2)C(=O)N(Cc1cc2c(n1C)cccc2)C
InChI	1/C22H24N4O2/c1-24-13-17-10-16(8-9-19(17)23-12-21(24)27)22(28)25(2)14-18-11-15-6-4-5-7-20(15)26(18)3/h4-11,23H,12-14H2,1-3H3
InChI_3D	1S/C22H24N4O2/c1-24-13-17-10-16(8-9-19(17)23-12-21(24)27)22(28)25(2)14-18-11-15-6-4-5-7-20(15)26(18)3/h4-11,23H,12-14H2,1-3H3
AuxInfo	1/0/N:20,21,19,1,2,3,5,4,6,8,7,18,17,22,9,10,11,14,13,12,15,16,24,25,26,23,27,28/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s4d8;s8;d5s9;s6d11;d7;;s10;s11;s15;;;;s14;s12s14s19;s13s18;s15s17s20;s16s21s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;/rC:-5.8772,-3.6576,0;-5.1874,-4.3896,0;-5.5869,-2.7,0;-.2322,.9784,0;-4.2073,-4.164,0;.5003,1.6662,0;-4.131,-1.5827,0;.9648,-.2906,0;-4.6146,-2.4662,0;;1.6906,.4013,0;-3.924,-3.1991,0;1.4584,1.3796,0;-3.1413,-1.7698,0;3.7246,1.4039,0;-.7278,-.6857,0;2.6022,-.0243,0;3.0873,2.1814,0;-2.1364,-3.2489,0;4.2937,-.1946,0;-1.9156,.5749,0;-2.4135,-1.084,0;-3.0135,-2.7686,0;2.0794,2.1743,0;3.5069,.4226,0;-1.6856,-.3983,0;4.6973,1.6359,0;-.4979,-1.6589,0;-6.364,-3.7719,0;-5.3326,-4.8681,0;-5.9299,-2.3363,0;-.711,1.1223,0;-3.8644,-4.5279,0;.3855,2.1528,0;-4.3446,-1.1307,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;3.5353,2.4034,0;-2.3766,-3.6875,0;-1.8963,-2.8103,0;-1.6979,-3.489,0;4.6023,.1988,0;3.9851,-.588,0;4.6871,-.5032,0;-1.429,.6899,0;-2.4022,.4599,0;-2.0306,1.0615,0;-2.0706,-1.448,0;-2.7564,-.7201,0;1.8587,2.6229,0;
Duplicates	CHEMBL109511
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109511.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109511.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109511.sdf