CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112086_s0 (13221)

Formula C₂₃H₁₇ClF₂N₂O₂

MW 426.85

InChIKey LJJOUJDXOHPAGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 4.2495

PSA 52.9

MR 119.184

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.47371

PM7_Total_Energy_ev -5214.87829

PM7_Electronic_Energy_ev -41112.91019

PM7_Dipole_Debye 6.71385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 404.33

PM7_COSMO_Volue_cubic_ang 473.84

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -5.2585

PM7_Electronigativity_ev 5.2585

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 3.3424177746887467

OPENEYE_Name (3~{R})-7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3~{H}-1,4-benzodiazepin-2-one

SMILES c1cc(ccc1C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)Cc4ccc(c(c4)F)F)O

Canonical_SMILES Clc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)Cc1ccc(c(c1)F)F)c1ccc(cc1)O

InChI 1/C23H17ClF2N2O2/c1-28-21-9-5-15(24)12-17(21)22(14-3-6-16(29)7-4-14)27-20(23(28)30)11-13-2-8-18(25)19(26)10-13/h2-10,12,20,29H,11H2,1H3

InChI_3D 1S/C23H17ClF2N2O2/c1-28-21-9-5-15(24)12-17(21)22(14-3-6-16(29)7-4-14)27-20(23(28)30)11-13-2-8-18(25)19(26)10-13/h2-10,12,20,29H,11H2,1H3/t20-/m1/s1

AuxInfo 1/0/N:22,3,1,2,8,5,6,7,4,10,23,9,13,11,18,15,12,16,17,21,14,19,20,30,28,29,24,25,27,26/E:(3,4)(6,7)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNNOOFFClHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s9;s3d10;s4d12;s5d6;s7;s10d16;s8d9;s11s12;;s20;;s13s21;d19s21;s14s20s22;d20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s22;s23;s23;s27;/rC:3.4944,-2.2621,0;1.7595,-2.2812,0;7.0346,.8011,0;.5003,1.6662,0;3.5055,-3.2673,0;1.7706,-3.2864,0;7.9411,.3788,0;-.2322,.9784,0;.9648,-.2906,0;6.2975,-.7697,0;2.6215,-1.7742,0;1.6906,.4013,0;6.2124,.2319,0;1.4584,1.3796,0;2.6436,-3.7845,0;8.0262,-.6228,0;7.2049,-1.2021,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;5.3077,.6581,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;2.6546,-4.7844,0;8.9328,-1.0449,0;7.2895,-2.1985,0;-.7278,-.6857,0;3.9243,-2.0067,0;1.3241,-2.0354,0;6.9923,1.2993,0;.3855,2.1528,0;3.9419,-3.5112,0;1.3396,-3.5398,0;8.351,.6652,0;-.711,1.1223,0;1.081,-.7769,0;5.8864,-1.0542,0;4.032,1.7982,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.0946,.2058,0;5.5208,1.1104,0;3.0904,-5.0296,0;

Duplicates CHEMBL112086_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112086_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112086_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112086_s0.sdf

Formula	C₂₃H₁₇ClF₂N₂O₂
MW	426.85
InChIKey	LJJOUJDXOHPAGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	4.2495
PSA	52.9
MR	119.184
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.47371
PM7_Total_Energy_ev	-5214.87829
PM7_Electronic_Energy_ev	-41112.91019
PM7_Dipole_Debye	6.71385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	404.33
PM7_COSMO_Volue_cubic_ang	473.84
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-5.2585
PM7_Electronigativity_ev	5.2585
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	3.3424177746887467
OPENEYE_Name	(3~{R})-7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1cc(ccc1C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)Cc4ccc(c(c4)F)F)O
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)Cc1ccc(c(c1)F)F)c1ccc(cc1)O
InChI	1/C23H17ClF2N2O2/c1-28-21-9-5-15(24)12-17(21)22(14-3-6-16(29)7-4-14)27-20(23(28)30)11-13-2-8-18(25)19(26)10-13/h2-10,12,20,29H,11H2,1H3
InChI_3D	1S/C23H17ClF2N2O2/c1-28-21-9-5-15(24)12-17(21)22(14-3-6-16(29)7-4-14)27-20(23(28)30)11-13-2-8-18(25)19(26)10-13/h2-10,12,20,29H,11H2,1H3/t20-/m1/s1
AuxInfo	1/0/N:22,3,1,2,8,5,6,7,4,10,23,9,13,11,18,15,12,16,17,21,14,19,20,30,28,29,24,25,27,26/E:(3,4)(6,7)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNNOOFFClHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s9;s3d10;s4d12;s5d6;s7;s10d16;s8d9;s11s12;;s20;;s13s21;d19s21;s14s20s22;d20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s22;s23;s23;s27;/rC:3.4944,-2.2621,0;1.7595,-2.2812,0;7.0346,.8011,0;.5003,1.6662,0;3.5055,-3.2673,0;1.7706,-3.2864,0;7.9411,.3788,0;-.2322,.9784,0;.9648,-.2906,0;6.2975,-.7697,0;2.6215,-1.7742,0;1.6906,.4013,0;6.2124,.2319,0;1.4584,1.3796,0;2.6436,-3.7845,0;8.0262,-.6228,0;7.2049,-1.2021,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;5.3077,.6581,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;2.6546,-4.7844,0;8.9328,-1.0449,0;7.2895,-2.1985,0;-.7278,-.6857,0;3.9243,-2.0067,0;1.3241,-2.0354,0;6.9923,1.2993,0;.3855,2.1528,0;3.9419,-3.5112,0;1.3396,-3.5398,0;8.351,.6652,0;-.711,1.1223,0;1.081,-.7769,0;5.8864,-1.0542,0;4.032,1.7982,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.0946,.2058,0;5.5208,1.1104,0;3.0904,-5.0296,0;
Duplicates	CHEMBL112086_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112086_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112086_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112086_s0.sdf