CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108123_p7 (8687)

Formula C₃₂H₃₉Cl₂N₇O₅

MW 672.61

InChIKey DXXSRBULFHQCQV-SYZVSZAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 15

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 2.81

logP 6.125

PSA 189.65

MR 182.302

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.02393

PM7_Total_Energy_ev -7769.9308

PM7_Electronic_Energy_ev -89521.16712

PM7_Dipole_Debye 10.53986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 564.36

PM7_COSMO_Volue_cubic_ang 794.74

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.86

PM7_Global_Hardness_ev 4.43

PM7_Global_Softness_ev 0.22573363431151242

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.1075

PM7_Electrophilicity_ev 2.3913779909706547

OPENEYE_Name 3-[[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]benzoate

SMILES c1cc(cc(c1)COc2ccc(c(c2Cl)Cl)c3cc(n(n3)C)C4CCN(CC4)C(=O)CNC(=O)C(CC(C)C)[NH+]=C(N)N)C(=O)[O-]

Canonical_SMILES CC(C[C@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1cccc(c1)C(=O)O)[NH]=C(N)N)C

InChI 1/C32H39Cl2N7O5/c1-18(2)13-24(38-32(35)36)30(43)37-16-27(42)41-11-9-20(10-12-41)25-15-23(39-40(25)3)22-7-8-26(29(34)28(22)33)46-17-19-5-4-6-21(14-19)31(44)45/h4-8,14-15,18,20,24H,9-13,16-17H2,1-3H3,(H,37,43)(H,44,45)(H4,35,36,38)/f/h37-38H,35-36H2

InChI_3D 1S/C32H40Cl2N7O5/c1-18(2)13-24(38-32(35)36)30(43)37-16-27(42)41-11-9-20(10-12-41)25-15-23(39-40(25)3)22-7-8-26(29(34)28(22)33)46-17-19-5-4-6-21(14-19)31(44)45/h4-8,14-15,18,20,24,38H,9-13,16-17,35-36H2,1-3H3,(H,37,43)(H,44,45)/t24-/m1/s1

AuxInfo 1/1/N:25,26,27,1,4,3,2,5,20,21,22,23,30,6,7,29,28,32,10,24,9,8,14,31,15,11,17,12,13,18,16,19,45,46,37,38,39,34,33,35,36,41,42,40,43,44/E:(1,2)(9,10)(11,12)(35,36)(44,45)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOO-OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;d4s6;s5;d8;d11s12;s7s8;d7;s9;;;;;;s20;s21;s15s20s21;;;;s10;s17;;s18s30;s25s26s30;d14;d19s31;s15s27s33;s17s22s23;s19;s19;s18s29;d16;d17;d18;s16;s11s28;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;s32;s37;s37;s38;s38;s39;s34;/rC:8.9558,-.647,0;3.6792,-1.1471,0;8.6725,.3121,0;8.2612,-1.3736,0;4.6507,-1.3841,0;7.0071,-.1747,0;1.6411,-.6966,0;2.9839,-1.8659,0;7.7017,.5519,0;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;7.4226,1.5122,0;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;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;8.1147,2.234,0;.866,3.5104,0;-.866,5.5104,0;6.4514,1.7506,0;5.9013,-2.5868,0;2.5677,-3.5503,0;4.515,-4.0391,0;9.4418,-.7648,0;3.5403,-.6667,0;9.0181,.6735,0;8.4029,-1.8531,0;4.9967,-1.0232,0;6.5217,-.0548,0;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;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 CHEMBL108123_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108123_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108123_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108123_p7.sdf

Formula	C₃₂H₃₉Cl₂N₇O₅
MW	672.61
InChIKey	DXXSRBULFHQCQV-SYZVSZAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	15
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	2.81
logP	6.125
PSA	189.65
MR	182.302
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.02393
PM7_Total_Energy_ev	-7769.9308
PM7_Electronic_Energy_ev	-89521.16712
PM7_Dipole_Debye	10.53986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	564.36
PM7_COSMO_Volue_cubic_ang	794.74
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.86
PM7_Global_Hardness_ev	4.43
PM7_Global_Softness_ev	0.22573363431151242
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.1075
PM7_Electrophilicity_ev	2.3913779909706547
OPENEYE_Name	3-[[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]benzoate
SMILES	c1cc(cc(c1)COc2ccc(c(c2Cl)Cl)c3cc(n(n3)C)C4CCN(CC4)C(=O)CNC(=O)C(CC(C)C)[NH+]=C(N)N)C(=O)[O-]
Canonical_SMILES	CC(C[C@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1cccc(c1)C(=O)O)[NH]=C(N)N)C
InChI	1/C32H39Cl2N7O5/c1-18(2)13-24(38-32(35)36)30(43)37-16-27(42)41-11-9-20(10-12-41)25-15-23(39-40(25)3)22-7-8-26(29(34)28(22)33)46-17-19-5-4-6-21(14-19)31(44)45/h4-8,14-15,18,20,24H,9-13,16-17H2,1-3H3,(H,37,43)(H,44,45)(H4,35,36,38)/f/h37-38H,35-36H2
InChI_3D	1S/C32H40Cl2N7O5/c1-18(2)13-24(38-32(35)36)30(43)37-16-27(42)41-11-9-20(10-12-41)25-15-23(39-40(25)3)22-7-8-26(29(34)28(22)33)46-17-19-5-4-6-21(14-19)31(44)45/h4-8,14-15,18,20,24,38H,9-13,16-17,35-36H2,1-3H3,(H,37,43)(H,44,45)/t24-/m1/s1
AuxInfo	1/1/N:25,26,27,1,4,3,2,5,20,21,22,23,30,6,7,29,28,32,10,24,9,8,14,31,15,11,17,12,13,18,16,19,45,46,37,38,39,34,33,35,36,41,42,40,43,44/E:(1,2)(9,10)(11,12)(35,36)(44,45)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOO-OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;d4s6;s5;d8;d11s12;s7s8;d7;s9;;;;;;s20;s21;s15s20s21;;;;s10;s17;;s18s30;s25s26s30;d14;d19s31;s15s27s33;s17s22s23;s19;s19;s18s29;d16;d17;d18;s16;s11s28;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;s32;s37;s37;s38;s38;s39;s34;/rC:8.9558,-.647,0;3.6792,-1.1471,0;8.6725,.3121,0;8.2612,-1.3736,0;4.6507,-1.3841,0;7.0071,-.1747,0;1.6411,-.6966,0;2.9839,-1.8659,0;7.7017,.5519,0;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;7.4226,1.5122,0;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;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;8.1147,2.234,0;.866,3.5104,0;-.866,5.5104,0;6.4514,1.7506,0;5.9013,-2.5868,0;2.5677,-3.5503,0;4.515,-4.0391,0;9.4418,-.7648,0;3.5403,-.6667,0;9.0181,.6735,0;8.4029,-1.8531,0;4.9967,-1.0232,0;6.5217,-.0548,0;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;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	CHEMBL108123_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108123_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108123_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108123_p7.sdf