CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105780_p0 (6014)

Formula C₂₄H₃₃Cl₂N₇O₃

MW 538.48

InChIKey JBUWVUTXZMCPRZ-LESLOCKZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.66

logP 4.3392

PSA 151.86

MR 145.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.40505

PM7_Total_Energy_ev -6116.26431

PM7_Electronic_Energy_ev -55629.7606

PM7_Dipole_Debye 5.75885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 533.69

PM7_COSMO_Volue_cubic_ang 625.99

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 2.7246508311295807

OPENEYE_Name (2~{R})-~{N}-[2-[4-[5-(2,3-dichloro-4-hydroxy-phenyl)-2-methyl-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]-2-guanidino-4-methyl-pentanamide

SMILES c1cc(c(c(c1c2cc(n(n2)C)C3CCN(CC3)C(=O)CNC(=O)C(CC(C)C)N=C(N)N)Cl)Cl)O

Canonical_SMILES CC(C[C@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)O)N=C(N)N)C

InChI 1/C24H33Cl2N7O3/c1-13(2)10-17(30-24(27)28)23(36)29-12-20(35)33-8-6-14(7-9-33)18-11-16(31-32(18)3)15-4-5-19(34)22(26)21(15)25/h4-5,11,13-14,17,34H,6-10,12H2,1-3H3,(H,29,36)(H4,27,28,30)/f/h29H,27-28H2

InChI_3D 1S/C24H33Cl2N7O3/c1-13(2)10-17(30-24(27)28)23(36)29-12-20(35)33-8-6-14(7-9-33)18-11-16(31-32(18)3)15-4-5-19(34)22(26)21(15)25/h4-5,11,13-14,17,34H,6-10,12H2,1-3H3,(H,29,36)(H4,27,28,30)/t17-/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,13,14,15,16,22,3,21,24,17,4,8,23,9,5,10,6,7,11,12,35,36,29,30,31,26,25,27,28,34,32,33/E:(1,2)(6,7)(8,9)(27,28)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d4;d5s6;s3s4;d3;;;;;;s13;s14;s9s13s14;;;;s10;;s11s22;s18s19s22;d8;d12s23;s9s20s25;s10s15s16;s12;s12;s11s21;d10;d11;s5;s6;s7;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s29;s29;s30;s30;s31;s34;/rC:3.6792,-1.1471,0;4.6507,-1.3841,0;1.6411,-.6966,0;2.9839,-1.8659,0;4.9298,-2.3498,0;3.263,-2.8315,0;4.2374,-3.0784,0;2.0135,-1.6246,0;.642,-.7667,0;0,3.0104,0;-1.7321,5.0104,0;-4.0981,4.6444,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4641,7.7425,0;-1.0981,8.1085,0;-.53,-2.1115,0;-.866,3.5104,0;-2.0981,6.3764,0;-2.5981,5.5104,0;-1.5981,7.2425,0;1.2495,-2.2704,0;-3.0981,4.6444,0;.3976,-1.738,0;0,2.0104,0;-4.5981,5.5104,0;-4.5981,3.7783,0;-1.7321,4.0104,0;.866,3.5104,0;-.866,5.5104,0;5.9013,-2.5868,0;2.5677,-3.5503,0;4.515,-4.0391,0;3.5403,-.6667,0;4.9967,-1.0232,0;1.9065,-.2728,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.2141,8.1755,0;-2.7141,7.3094,0;-2.8971,7.9925,0;-1.5311,8.3585,0;-.6651,7.8585,0;-.8481,8.5415,0;-.7168,-1.6477,0;-.9938,-2.2982,0;-.3432,-2.5753,0;-.616,3.9434,0;-1.116,3.0774,0;-1.6651,6.1264,0;-2.5311,6.6264,0;-3.0311,5.7604,0;-1.1651,6.9925,0;-4.3481,5.9434,0;-5.0981,5.5104,0;-5.0981,3.7783,0;-4.3481,3.3453,0;-2.1651,3.7604,0;6.2468,-2.2254,0;

Duplicates CHEMBL105780_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105780_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105780_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105780_p0.sdf

Formula	C₂₄H₃₃Cl₂N₇O₃
MW	538.48
InChIKey	JBUWVUTXZMCPRZ-LESLOCKZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.66
logP	4.3392
PSA	151.86
MR	145.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.40505
PM7_Total_Energy_ev	-6116.26431
PM7_Electronic_Energy_ev	-55629.7606
PM7_Dipole_Debye	5.75885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	533.69
PM7_COSMO_Volue_cubic_ang	625.99
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	2.7246508311295807
OPENEYE_Name	(2~{R})-~{N}-[2-[4-[5-(2,3-dichloro-4-hydroxy-phenyl)-2-methyl-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]-2-guanidino-4-methyl-pentanamide
SMILES	c1cc(c(c(c1c2cc(n(n2)C)C3CCN(CC3)C(=O)CNC(=O)C(CC(C)C)N=C(N)N)Cl)Cl)O
Canonical_SMILES	CC(C[C@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)O)N=C(N)N)C
InChI	1/C24H33Cl2N7O3/c1-13(2)10-17(30-24(27)28)23(36)29-12-20(35)33-8-6-14(7-9-33)18-11-16(31-32(18)3)15-4-5-19(34)22(26)21(15)25/h4-5,11,13-14,17,34H,6-10,12H2,1-3H3,(H,29,36)(H4,27,28,30)/f/h29H,27-28H2
InChI_3D	1S/C24H33Cl2N7O3/c1-13(2)10-17(30-24(27)28)23(36)29-12-20(35)33-8-6-14(7-9-33)18-11-16(31-32(18)3)15-4-5-19(34)22(26)21(15)25/h4-5,11,13-14,17,34H,6-10,12H2,1-3H3,(H,29,36)(H4,27,28,30)/t17-/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,13,14,15,16,22,3,21,24,17,4,8,23,9,5,10,6,7,11,12,35,36,29,30,31,26,25,27,28,34,32,33/E:(1,2)(6,7)(8,9)(27,28)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d4;d5s6;s3s4;d3;;;;;;s13;s14;s9s13s14;;;;s10;;s11s22;s18s19s22;d8;d12s23;s9s20s25;s10s15s16;s12;s12;s11s21;d10;d11;s5;s6;s7;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s29;s29;s30;s30;s31;s34;/rC:3.6792,-1.1471,0;4.6507,-1.3841,0;1.6411,-.6966,0;2.9839,-1.8659,0;4.9298,-2.3498,0;3.263,-2.8315,0;4.2374,-3.0784,0;2.0135,-1.6246,0;.642,-.7667,0;0,3.0104,0;-1.7321,5.0104,0;-4.0981,4.6444,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4641,7.7425,0;-1.0981,8.1085,0;-.53,-2.1115,0;-.866,3.5104,0;-2.0981,6.3764,0;-2.5981,5.5104,0;-1.5981,7.2425,0;1.2495,-2.2704,0;-3.0981,4.6444,0;.3976,-1.738,0;0,2.0104,0;-4.5981,5.5104,0;-4.5981,3.7783,0;-1.7321,4.0104,0;.866,3.5104,0;-.866,5.5104,0;5.9013,-2.5868,0;2.5677,-3.5503,0;4.515,-4.0391,0;3.5403,-.6667,0;4.9967,-1.0232,0;1.9065,-.2728,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.2141,8.1755,0;-2.7141,7.3094,0;-2.8971,7.9925,0;-1.5311,8.3585,0;-.6651,7.8585,0;-.8481,8.5415,0;-.7168,-1.6477,0;-.9938,-2.2982,0;-.3432,-2.5753,0;-.616,3.9434,0;-1.116,3.0774,0;-1.6651,6.1264,0;-2.5311,6.6264,0;-3.0311,5.7604,0;-1.1651,6.9925,0;-4.3481,5.9434,0;-5.0981,5.5104,0;-5.0981,3.7783,0;-4.3481,3.3453,0;-2.1651,3.7604,0;6.2468,-2.2254,0;
Duplicates	CHEMBL105780_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105780_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105780_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105780_p0.sdf