CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197736 (2540629)

Formula C₂₄H₂₉ClN₆O₄S

MW 533.04

InChIKey IDEZTEVFGLFHFD-OWVQZIOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.63

logP 3.5888

PSA 151.98

MR 145.868

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.20465

PM7_Total_Energy_ev -6081.14651

PM7_Electronic_Energy_ev -58956.57312

PM7_Dipole_Debye 4.37842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 479.9

PM7_COSMO_Volue_cubic_ang 611.03

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 2.9011265128341535

OPENEYE_Name (2~{R})-~{N}'-[4-chloro-2-(2-methylpropanoylamino)thiazol-5-yl]-2-methyl-~{N}-[(6~{S},12~{R})-5-oxo-2,3,6,11-tetrahydro-1~{H}-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide

SMILES c1ccc2c(c1)CN3CCCN3C(=O)C2NC(=O)C(C)CC(=O)Nc4c(nc(s4)NC(=O)C(C)C)Cl

Canonical_SMILES O=C(Nc1sc(nc1Cl)NC(=O)C(C)C)C[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2Cc2c1cccc2)C

InChI 1/C24H29ClN6O4S/c1-13(2)20(33)29-24-28-19(25)22(36-24)26-17(32)11-14(3)21(34)27-18-16-8-5-4-7-15(16)12-30-9-6-10-31(30)23(18)35/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3,(H,26,32)(H,27,34)(H,28,29,33)/f/h26-27,29H

InChI_3D 1S/C24H29ClN6O4S/c1-13(2)20(33)29-24-28-19(25)22(36-24)26-17(32)11-14(3)21(34)27-18-16-8-5-4-7-15(16)12-30-9-6-10-31(30)23(18)35/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3,(H,26,32)(H,27,34)(H,28,29,33)/t14-,18+/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,15,3,4,17,16,22,14,23,24,5,6,11,18,7,12,13,8,10,9,36,28,30,25,29,27,26,32,33,34,31,35/E:(1,2)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;;s5;;s15;s15;s6s10;;;;s11;s12s19s20;s13s21s22;s7d9;s10s16;s14s17s26;s8s11;s9s12;s13s18;d10;d11;d12;d13;s8s9;s7;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s28;s29;s30;/rC:-9.2087,3.6603,0;-8.2178,3.7949,0;-9.5875,2.7348,0;-7.6057,3.004,0;-8.9755,1.944,0;-7.9846,2.0786,0;;-.3065,.9519,0;1.3131,.9519,0;-7.3508,.3918,0;-2.0006,.5911,0;2.4738,2.2375,0;-4.8541,1.5171,0;-9.4881,1.0853,0;-9.1357,-1.4688,0;-8.1848,-1.1594,0;-9.7238,-.66,0;-7.2615,1.3878,0;3.1175,3.4967,0;3.733,1.5938,0;-3.5943,2.1596,0;-2.9517,.8998,0;3.4252,2.5453,0;-3.9029,1.2084,0;1.0014,0,0;-8.1851,-.1594,0;-9.1363,.1492,0;-1.2577,1.2606,0;2.2646,1.2597,0;-5.597,.8477,0;-6.4921,-.1208,0;-1.7923,-.3869,0;1.7315,2.9076,0;-5.0624,2.4952,0;.5007,1.5426,0;-.5889,-.8082,0;-9.5147,4.0557,0;-8.0283,4.2576,0;-10.083,2.6675,0;-7.1103,3.0713,0;-9.9052,.8097,0;-9.8496,1.4307,0;-8.9321,-1.9255,0;-9.5686,-1.719,0;-7.6875,-1.107,0;-8.0806,-1.6485,0;-10.0952,-.9947,0;-10.0955,-.3256,0;-7.0052,1.8171,0;2.6418,3.3429,0;3.5932,3.6506,0;2.9636,3.9725,0;4.2087,1.7477,0;3.2573,1.4399,0;3.8869,1.1181,0;-3.1187,2.0053,0;-4.0699,2.3139,0;-3.4399,2.6352,0;-2.7974,1.3754,0;-3.1061,.4242,0;3.901,2.6992,0;-4.0572,.7328,0;-1.3618,1.7496,0;2.6357,.9246,0;-5.4928,.3586,0;

Duplicates CHEMBL5197736

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197736.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197736.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197736.sdf

Formula	C₂₄H₂₉ClN₆O₄S
MW	533.04
InChIKey	IDEZTEVFGLFHFD-OWVQZIOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.63
logP	3.5888
PSA	151.98
MR	145.868
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.20465
PM7_Total_Energy_ev	-6081.14651
PM7_Electronic_Energy_ev	-58956.57312
PM7_Dipole_Debye	4.37842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	479.9
PM7_COSMO_Volue_cubic_ang	611.03
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	2.9011265128341535
OPENEYE_Name	(2~{R})-~{N}'-[4-chloro-2-(2-methylpropanoylamino)thiazol-5-yl]-2-methyl-~{N}-[(6~{S},12~{R})-5-oxo-2,3,6,11-tetrahydro-1~{H}-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide
SMILES	c1ccc2c(c1)CN3CCCN3C(=O)C2NC(=O)C(C)CC(=O)Nc4c(nc(s4)NC(=O)C(C)C)Cl
Canonical_SMILES	O=C(Nc1sc(nc1Cl)NC(=O)C(C)C)C[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2Cc2c1cccc2)C
InChI	1/C24H29ClN6O4S/c1-13(2)20(33)29-24-28-19(25)22(36-24)26-17(32)11-14(3)21(34)27-18-16-8-5-4-7-15(16)12-30-9-6-10-31(30)23(18)35/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3,(H,26,32)(H,27,34)(H,28,29,33)/f/h26-27,29H
InChI_3D	1S/C24H29ClN6O4S/c1-13(2)20(33)29-24-28-19(25)22(36-24)26-17(32)11-14(3)21(34)27-18-16-8-5-4-7-15(16)12-30-9-6-10-31(30)23(18)35/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3,(H,26,32)(H,27,34)(H,28,29,33)/t14-,18+/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,15,3,4,17,16,22,14,23,24,5,6,11,18,7,12,13,8,10,9,36,28,30,25,29,27,26,32,33,34,31,35/E:(1,2)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;;s5;;s15;s15;s6s10;;;;s11;s12s19s20;s13s21s22;s7d9;s10s16;s14s17s26;s8s11;s9s12;s13s18;d10;d11;d12;d13;s8s9;s7;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s28;s29;s30;/rC:-9.2087,3.6603,0;-8.2178,3.7949,0;-9.5875,2.7348,0;-7.6057,3.004,0;-8.9755,1.944,0;-7.9846,2.0786,0;;-.3065,.9519,0;1.3131,.9519,0;-7.3508,.3918,0;-2.0006,.5911,0;2.4738,2.2375,0;-4.8541,1.5171,0;-9.4881,1.0853,0;-9.1357,-1.4688,0;-8.1848,-1.1594,0;-9.7238,-.66,0;-7.2615,1.3878,0;3.1175,3.4967,0;3.733,1.5938,0;-3.5943,2.1596,0;-2.9517,.8998,0;3.4252,2.5453,0;-3.9029,1.2084,0;1.0014,0,0;-8.1851,-.1594,0;-9.1363,.1492,0;-1.2577,1.2606,0;2.2646,1.2597,0;-5.597,.8477,0;-6.4921,-.1208,0;-1.7923,-.3869,0;1.7315,2.9076,0;-5.0624,2.4952,0;.5007,1.5426,0;-.5889,-.8082,0;-9.5147,4.0557,0;-8.0283,4.2576,0;-10.083,2.6675,0;-7.1103,3.0713,0;-9.9052,.8097,0;-9.8496,1.4307,0;-8.9321,-1.9255,0;-9.5686,-1.719,0;-7.6875,-1.107,0;-8.0806,-1.6485,0;-10.0952,-.9947,0;-10.0955,-.3256,0;-7.0052,1.8171,0;2.6418,3.3429,0;3.5932,3.6506,0;2.9636,3.9725,0;4.2087,1.7477,0;3.2573,1.4399,0;3.8869,1.1181,0;-3.1187,2.0053,0;-4.0699,2.3139,0;-3.4399,2.6352,0;-2.7974,1.3754,0;-3.1061,.4242,0;3.901,2.6992,0;-4.0572,.7328,0;-1.3618,1.7496,0;2.6357,.9246,0;-5.4928,.3586,0;
Duplicates	CHEMBL5197736
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197736.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197736.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197736.sdf