CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188104_s0 (2530047)

Formula C₂₆H₂₄ClN₃O₂

MW 445.95

InChIKey AAAUIKUIDRZZQT-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 4.9034

PSA 61.77

MR 136.206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.39846

PM7_Total_Energy_ev -4933.22036

PM7_Electronic_Energy_ev -45377.79008

PM7_Dipole_Debye 6.0432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 434.1

PM7_COSMO_Volue_cubic_ang 527.4

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.993067323126312

OPENEYE_Name (2~{R})-~{N}-(3-chlorophenyl)-2-[(3~{S})-3-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-1-yl]butanamide

SMILES c1ccc(cc1)C2=NC(C(=O)N(c3c2cccc3)C(C(=O)Nc4cccc(c4)Cl)CC)C

Canonical_SMILES CC[C@@H](N1C(=O)[C@H](C)N=C(c2c1cccc2)c1ccccc1)C(=O)Nc1cccc(c1)Cl

InChI 1/C26H24ClN3O2/c1-3-22(25(31)29-20-13-9-12-19(27)16-20)30-23-15-8-7-14-21(23)24(28-17(2)26(30)32)18-10-5-4-6-11-18/h4-17,22H,3H2,1-2H3,(H,29,31)/f/h29H

InChI_3D 1S/C26H24ClN3O2/c1-3-22(25(31)29-20-13-9-12-19(27)16-20)30-23-15-8-7-14-21(23)24(28-17(2)26(30)32)18-10-5-4-6-11-18/h4-17,22H,3H2,1-2H3,(H,29,31)/t17-,22+/m0/s1

AuxInfo 1/1/N:24,23,25,1,2,3,4,5,6,7,8,12,11,9,10,13,22,14,18,17,15,26,16,19,21,20,32,27,29,28,31,30/E:(5,6)(10,11)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;s6;;d7s8;d9;d10s15;s11d13;d12s13;s14s15;;;s20;s22;;s24;s21s25;d19s22;s16s20s26;s17s21;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;-.2322,.9784,0;-1.0737,7.1611,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;.5003,1.6662,0;-1.1357,6.163,0;-.1724,7.6062,0;.5958,6.0506,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;-.3055,5.6055,0;.6669,7.0532,0;2.6022,-.0243,0;3.0873,2.1814,0;.4095,3.303,0;3.7246,1.4039,0;5.3077,.6581,0;3.1013,4.6275,0;2.204,4.186,0;1.3068,3.7445,0;3.5069,.4226,0;2.0794,2.1743,0;-.4215,3.8593,0;3.5119,3.0868,0;.3432,2.3052,0;1.5635,7.496,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;-.711,1.1223,0;-1.49,7.4381,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;.3855,2.1528,0;-1.584,5.9416,0;-.1415,8.1053,0;1.0109,5.7718,0;4.032,1.7982,0;5.0946,.2058,0;5.5208,1.1104,0;5.76,.445,0;2.8806,5.0761,0;3.3221,4.1789,0;3.5499,4.8483,0;2.4248,3.7374,0;1.9833,4.6346,0;1.086,4.1931,0;-.8701,3.6386,0;

Duplicates CHEMBL5188104_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188104_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188104_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188104_s0.sdf

Formula	C₂₆H₂₄ClN₃O₂
MW	445.95
InChIKey	AAAUIKUIDRZZQT-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	4.9034
PSA	61.77
MR	136.206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.39846
PM7_Total_Energy_ev	-4933.22036
PM7_Electronic_Energy_ev	-45377.79008
PM7_Dipole_Debye	6.0432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	434.1
PM7_COSMO_Volue_cubic_ang	527.4
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.993067323126312
OPENEYE_Name	(2~{R})-~{N}-(3-chlorophenyl)-2-[(3~{S})-3-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-1-yl]butanamide
SMILES	c1ccc(cc1)C2=NC(C(=O)N(c3c2cccc3)C(C(=O)Nc4cccc(c4)Cl)CC)C
Canonical_SMILES	CC[C@@H](N1C(=O)[C@H](C)N=C(c2c1cccc2)c1ccccc1)C(=O)Nc1cccc(c1)Cl
InChI	1/C26H24ClN3O2/c1-3-22(25(31)29-20-13-9-12-19(27)16-20)30-23-15-8-7-14-21(23)24(28-17(2)26(30)32)18-10-5-4-6-11-18/h4-17,22H,3H2,1-2H3,(H,29,31)/f/h29H
InChI_3D	1S/C26H24ClN3O2/c1-3-22(25(31)29-20-13-9-12-19(27)16-20)30-23-15-8-7-14-21(23)24(28-17(2)26(30)32)18-10-5-4-6-11-18/h4-17,22H,3H2,1-2H3,(H,29,31)/t17-,22+/m0/s1
AuxInfo	1/1/N:24,23,25,1,2,3,4,5,6,7,8,12,11,9,10,13,22,14,18,17,15,26,16,19,21,20,32,27,29,28,31,30/E:(5,6)(10,11)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;s6;;d7s8;d9;d10s15;s11d13;d12s13;s14s15;;;s20;s22;;s24;s21s25;d19s22;s16s20s26;s17s21;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;-.2322,.9784,0;-1.0737,7.1611,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;.5003,1.6662,0;-1.1357,6.163,0;-.1724,7.6062,0;.5958,6.0506,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;-.3055,5.6055,0;.6669,7.0532,0;2.6022,-.0243,0;3.0873,2.1814,0;.4095,3.303,0;3.7246,1.4039,0;5.3077,.6581,0;3.1013,4.6275,0;2.204,4.186,0;1.3068,3.7445,0;3.5069,.4226,0;2.0794,2.1743,0;-.4215,3.8593,0;3.5119,3.0868,0;.3432,2.3052,0;1.5635,7.496,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;-.711,1.1223,0;-1.49,7.4381,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;.3855,2.1528,0;-1.584,5.9416,0;-.1415,8.1053,0;1.0109,5.7718,0;4.032,1.7982,0;5.0946,.2058,0;5.5208,1.1104,0;5.76,.445,0;2.8806,5.0761,0;3.3221,4.1789,0;3.5499,4.8483,0;2.4248,3.7374,0;1.9833,4.6346,0;1.086,4.1931,0;-.8701,3.6386,0;
Duplicates	CHEMBL5188104_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188104_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188104_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188104_s0.sdf