CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106951_p7 (7382)

Formula C₃₃H₄₁Cl₂N₇O₅

MW 686.64

InChIKey RYQNKFRJJMROGZ-FTIJBTEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.9

logP 6.0539

PSA 189.65

MR 186.887

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.54965

PM7_Total_Energy_ev -7920.30299

PM7_Electronic_Energy_ev -95105.12978

PM7_Dipole_Debye 9.33713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 546.56

PM7_COSMO_Volue_cubic_ang 817.76

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 2.668769260584377

OPENEYE_Name 2-[4-[[2,3-dichloro-4-[5-[1-[2-[[(2~{R})-2-(diaminomethyleneammonio)-4-methyl-pentanoyl]amino]acetyl]-4-piperidyl]-1-methyl-pyrazol-3-yl]phenoxy]methyl]phenyl]acetate

SMILES c1cc(c(c(c1c2cc(n(n2)C)C3CCN(CC3)C(=O)CNC(=O)C(CC(C)C)[NH+]=C(N)N)Cl)Cl)OCc4ccc(cc4)CC(=O)[O-]

Canonical_SMILES CC(C[C@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(cc1)CC(=O)O)[NH]=C(N)N)C

InChI 1/C33H41Cl2N7O5/c1-19(2)14-25(39-33(36)37)32(46)38-17-28(43)42-12-10-22(11-13-42)26-16-24(40-41(26)3)23-8-9-27(31(35)30(23)34)47-18-21-6-4-20(5-7-21)15-29(44)45/h4-9,16,19,22,25H,10-15,17-18H2,1-3H3,(H,38,46)(H,44,45)(H4,36,37,39)/f/h38-39H,36-37H2

InChI_3D 1S/C33H42Cl2N7O5/c1-19(2)14-25(39-33(36)37)32(46)38-17-28(43)42-12-10-22(11-13-42)26-16-24(40-41(26)3)23-8-9-27(31(35)30(23)34)47-18-21-6-4-20(5-7-21)15-29(44)45/h4-9,16,19,22,25,39H,10-15,17-18,36-37H2,1-3H3,(H,38,46)(H,44,45)/t25-/m1/s1

AuxInfo 1/1/N:25,26,27,2,3,4,5,1,6,20,21,22,23,31,28,7,30,29,33,9,10,24,8,14,32,15,11,16,18,12,13,17,19,46,47,38,39,40,35,34,36,37,41,43,44,42,45/E:(1,2)(4,5)(6,7)(10,11)(12,13)(36,37)(44,45)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOO-OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6;d8;d11s12;s7s8;d7;;;;;;;s20;s21;s15s20s21;;;;s9s18;s10;s16;;s17s31;s25s26s31;d14;d19s32;s15s27s34;s16s22s23;s19;s19;s17s30;d16;d17;d18;s18;s11s29;s12;s13;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s38;s38;s39;s39;s40;s35;/rC:3.6792,-1.1471,0;8.9558,-.647,0;7.7017,.5519,0;8.2612,-1.3736,0;7.0071,-.1747,0;4.6507,-1.3841,0;1.6411,-.6966,0;2.9839,-1.8659,0;8.6725,.3121,0;7.2833,-1.1411,0;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;10.0546,1.7577,0;-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;9.3636,1.0349,0;6.5923,-1.864,0;-.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;11.0261,1.5207,0;9.7741,2.7176,0;5.9013,-2.5868,0;2.5677,-3.5503,0;4.515,-4.0391,0;3.5403,-.6667,0;9.4418,-.7648,0;7.5622,1.032,0;8.4029,-1.8531,0;6.5217,-.0548,0;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;-2.7141,7.3094,0;-2.2141,8.1755,0;-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;9.0021,1.3804,0;9.725,.6894,0;6.9537,-2.2095,0;6.2309,-1.5185,0;-.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;-2.8481,4.2114,0;

Duplicates CHEMBL106951_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106951_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106951_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106951_p7.sdf

Formula	C₃₃H₄₁Cl₂N₇O₅
MW	686.64
InChIKey	RYQNKFRJJMROGZ-FTIJBTEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.9
logP	6.0539
PSA	189.65
MR	186.887
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.54965
PM7_Total_Energy_ev	-7920.30299
PM7_Electronic_Energy_ev	-95105.12978
PM7_Dipole_Debye	9.33713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	546.56
PM7_COSMO_Volue_cubic_ang	817.76
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	2.668769260584377
OPENEYE_Name	2-[4-[[2,3-dichloro-4-[5-[1-[2-[[(2~{R})-2-(diaminomethyleneammonio)-4-methyl-pentanoyl]amino]acetyl]-4-piperidyl]-1-methyl-pyrazol-3-yl]phenoxy]methyl]phenyl]acetate
SMILES	c1cc(c(c(c1c2cc(n(n2)C)C3CCN(CC3)C(=O)CNC(=O)C(CC(C)C)[NH+]=C(N)N)Cl)Cl)OCc4ccc(cc4)CC(=O)[O-]
Canonical_SMILES	CC(C[C@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(cc1)CC(=O)O)[NH]=C(N)N)C
InChI	1/C33H41Cl2N7O5/c1-19(2)14-25(39-33(36)37)32(46)38-17-28(43)42-12-10-22(11-13-42)26-16-24(40-41(26)3)23-8-9-27(31(35)30(23)34)47-18-21-6-4-20(5-7-21)15-29(44)45/h4-9,16,19,22,25H,10-15,17-18H2,1-3H3,(H,38,46)(H,44,45)(H4,36,37,39)/f/h38-39H,36-37H2
InChI_3D	1S/C33H42Cl2N7O5/c1-19(2)14-25(39-33(36)37)32(46)38-17-28(43)42-12-10-22(11-13-42)26-16-24(40-41(26)3)23-8-9-27(31(35)30(23)34)47-18-21-6-4-20(5-7-21)15-29(44)45/h4-9,16,19,22,25,39H,10-15,17-18,36-37H2,1-3H3,(H,38,46)(H,44,45)/t25-/m1/s1
AuxInfo	1/1/N:25,26,27,2,3,4,5,1,6,20,21,22,23,31,28,7,30,29,33,9,10,24,8,14,32,15,11,16,18,12,13,17,19,46,47,38,39,40,35,34,36,37,41,43,44,42,45/E:(1,2)(4,5)(6,7)(10,11)(12,13)(36,37)(44,45)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOO-OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6;d8;d11s12;s7s8;d7;;;;;;;s20;s21;s15s20s21;;;;s9s18;s10;s16;;s17s31;s25s26s31;d14;d19s32;s15s27s34;s16s22s23;s19;s19;s17s30;d16;d17;d18;s18;s11s29;s12;s13;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s38;s38;s39;s39;s40;s35;/rC:3.6792,-1.1471,0;8.9558,-.647,0;7.7017,.5519,0;8.2612,-1.3736,0;7.0071,-.1747,0;4.6507,-1.3841,0;1.6411,-.6966,0;2.9839,-1.8659,0;8.6725,.3121,0;7.2833,-1.1411,0;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;10.0546,1.7577,0;-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;9.3636,1.0349,0;6.5923,-1.864,0;-.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;11.0261,1.5207,0;9.7741,2.7176,0;5.9013,-2.5868,0;2.5677,-3.5503,0;4.515,-4.0391,0;3.5403,-.6667,0;9.4418,-.7648,0;7.5622,1.032,0;8.4029,-1.8531,0;6.5217,-.0548,0;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;-2.7141,7.3094,0;-2.2141,8.1755,0;-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;9.0021,1.3804,0;9.725,.6894,0;6.9537,-2.2095,0;6.2309,-1.5185,0;-.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;-2.8481,4.2114,0;
Duplicates	CHEMBL106951_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106951_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106951_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106951_p7.sdf