CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107320_p0 (7801)

Formula C₂₄H₃₃Cl₂N₇O₂

MW 522.48

InChIKey DHPJTUMPCJVGTJ-LESLOCKZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.55

logP 4.6336

PSA 131.63

MR 143.401

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.24557

PM7_Total_Energy_ev -5820.98259

PM7_Electronic_Energy_ev -53124.12143

PM7_Dipole_Debye 4.90858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 523.43

PM7_COSMO_Volue_cubic_ang 615.17

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.6743720580871306

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

SMILES c1cc(c(c(c1)Cl)Cl)c2cc(n(n2)C)C3CCN(CC3)C(=O)CNC(=O)C(CC(C)C)N=C(N)N

Canonical_SMILES CC(C[C@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cc(nn1C)c1cccc(c1Cl)Cl)N=C(N)N)C

InChI 1/C24H33Cl2N7O2/c1-14(2)11-19(30-24(27)28)23(35)29-13-21(34)33-9-7-15(8-10-33)20-12-18(31-32(20)3)16-5-4-6-17(25)22(16)26/h4-6,12,14-15,19H,7-11,13H2,1-3H3,(H,29,35)(H4,27,28,30)/f/h29H,27-28H2

InChI_3D 1S/C24H33Cl2N7O2/c1-14(2)11-19(30-24(27)28)23(35)29-13-21(34)33-9-7-15(8-10-33)20-12-18(31-32(20)3)16-5-4-6-17(25)22(16)26/h4-6,12,14-15,19H,7-11,13H2,1-3H3,(H,29,35)(H4,27,28,30)/t19-/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,13,14,15,16,22,4,21,24,17,5,6,8,23,9,10,7,11,12,34,35,29,30,31,26,25,27,28,32,33/E:(1,2)(7,8)(9,10)(27,28)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s4s5;d4;;;;;;s13;s14;s9s13s14;;;;s10;;s11s22;s18s19s22;d8;d12s23;s9s20s25;s10s15s16;s12;s12;s11s21;d10;d11;s6;s7;s1;s2;s3;s4;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;/rC:4.2292,-3.0741,0;3.2588,-2.8328,0;4.9276,-2.3584,0;1.6411,-.6966,0;2.9839,-1.8659,0;4.6528,-1.3915,0;3.6795,-1.1403,0;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;5.3512,-.6758,0;3.4061,-.1784,0;4.3659,-3.5551,0;2.9111,-3.1921,0;5.4123,-2.4811,0;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;

Duplicates CHEMBL107320_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107320_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107320_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107320_p0.sdf

Formula	C₂₄H₃₃Cl₂N₇O₂
MW	522.48
InChIKey	DHPJTUMPCJVGTJ-LESLOCKZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.55
logP	4.6336
PSA	131.63
MR	143.401
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.24557
PM7_Total_Energy_ev	-5820.98259
PM7_Electronic_Energy_ev	-53124.12143
PM7_Dipole_Debye	4.90858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	523.43
PM7_COSMO_Volue_cubic_ang	615.17
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.6743720580871306
OPENEYE_Name	(2~{R})-~{N}-[2-[4-[5-(2,3-dichlorophenyl)-2-methyl-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]-2-guanidino-4-methyl-pentanamide
SMILES	c1cc(c(c(c1)Cl)Cl)c2cc(n(n2)C)C3CCN(CC3)C(=O)CNC(=O)C(CC(C)C)N=C(N)N
Canonical_SMILES	CC(C[C@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cc(nn1C)c1cccc(c1Cl)Cl)N=C(N)N)C
InChI	1/C24H33Cl2N7O2/c1-14(2)11-19(30-24(27)28)23(35)29-13-21(34)33-9-7-15(8-10-33)20-12-18(31-32(20)3)16-5-4-6-17(25)22(16)26/h4-6,12,14-15,19H,7-11,13H2,1-3H3,(H,29,35)(H4,27,28,30)/f/h29H,27-28H2
InChI_3D	1S/C24H33Cl2N7O2/c1-14(2)11-19(30-24(27)28)23(35)29-13-21(34)33-9-7-15(8-10-33)20-12-18(31-32(20)3)16-5-4-6-17(25)22(16)26/h4-6,12,14-15,19H,7-11,13H2,1-3H3,(H,29,35)(H4,27,28,30)/t19-/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,13,14,15,16,22,4,21,24,17,5,6,8,23,9,10,7,11,12,34,35,29,30,31,26,25,27,28,32,33/E:(1,2)(7,8)(9,10)(27,28)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s4s5;d4;;;;;;s13;s14;s9s13s14;;;;s10;;s11s22;s18s19s22;d8;d12s23;s9s20s25;s10s15s16;s12;s12;s11s21;d10;d11;s6;s7;s1;s2;s3;s4;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;/rC:4.2292,-3.0741,0;3.2588,-2.8328,0;4.9276,-2.3584,0;1.6411,-.6966,0;2.9839,-1.8659,0;4.6528,-1.3915,0;3.6795,-1.1403,0;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;5.3512,-.6758,0;3.4061,-.1784,0;4.3659,-3.5551,0;2.9111,-3.1921,0;5.4123,-2.4811,0;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;
Duplicates	CHEMBL107320_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107320_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107320_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107320_p0.sdf