CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191188_t0 (2533482)

Formula C₂₈H₃₄Cl₂N₄O₇

MW 609.51

InChIKey SPYJHMAXGOQEKU-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.2

logP 6.8894

PSA 146.63

MR 161.118

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.7624

PM7_Total_Energy_ev -7242.63314

PM7_Electronic_Energy_ev -75266.36938

PM7_Dipole_Debye 2.7822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -1.704

PM7_COSMO_Area_square_ang 532.23

PM7_COSMO_Volue_cubic_ang 717.28

PM7_Electron_Affinity_ev 1.704

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -5.5685

PM7_Electronigativity_ev 5.5685

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 4.011928095484539

OPENEYE_Name ~{tert}-butyl 4-[4-chloro-2-[[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]piperidine-1-carboxylate

SMILES c1cc(cc(c1NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OC3CCN(CC3)C(=O)OC(C)(C)C)Cl)Cl)[N+](=O)[O-]

Canonical_SMILES CC([C@@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)OC(C)(C)C)C

InChI 1/C28H34Cl2N4O7/c1-16(2)24(26(36)31-22-8-7-18(34(38)39)15-21(22)30)32-25(35)20-14-17(29)6-9-23(20)40-19-10-12-33(13-11-19)27(37)41-28(3,4)5/h6-9,14-16,19,24H,10-13H2,1-5H3,(H,31,36)(H,32,35)/f/h31-32H

InChI_3D 1S/C28H35Cl2N4O7/c1-16(2)24(26(36)31-22-8-7-18(34(38)39)15-21(22)30)32-25(35)20-14-17(29)6-9-23(20)40-19-10-12-33(13-11-19)27(37)41-28(3,4)5/h6-9,14-16,19,24H,10-13H2,1-5H3,(H,31,36)(H,32,35)(H,38,39)/t24-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,4,2,1,3,16,17,18,19,5,6,27,11,9,20,7,12,8,10,26,13,14,15,28,40,41,30,31,29,32,34,35,36,33,37,38,39/E:(1,2)(3,4,5)(10,11)(12,13)(38,39)/F:m/E:m/CRV:34.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;s16;s17;s16s17;;;;;;s14;s21s22s26;s23s24s25;s15s18s19;s8s14;s13s26;s9;s32;d13;d14;d15;d32;s10s20;s15s28;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s30;s31;/rC:3.7709,-4.138,0;3.945,-5.1227,0;-.6864,-1.8759,0;-1.0311,-2.8201,0;.5987,-3.4151,0;5.6545,-4.8256,0;.9434,-2.4709,0;4.5425,-3.4938,0;4.8829,-5.4698,0;.2991,-1.706,0;-.3903,-3.5945,0;5.4882,-3.8343,0;1.9281,-2.2967,0;3.4285,-2.1675,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.065,-.0239,0;2.9062,.7867,0;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;3.2544,-1.1827,0;3.0803,-.198,0;-.866,4.5104,0;0,2.0104,0;4.3684,-2.509,0;2.2697,-1.3569,0;5.0526,-6.4553,0;5.991,-6.801,0;2.5713,-3.0625,0;2.6628,-2.8106,0;.866,3.5104,0;4.2841,-7.0951,0;.642,-.7667,0;-.866,3.5104,0;-.7332,-4.5339,0;6.2559,-3.1934,0;3.3012,-3.9665,0;3.5612,-5.4432,0;-1.0069,-1.4921,0;-1.5238,-2.905,0;.9208,-3.7975,0;6.1234,-4.9991,0;-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;4.1521,-.5163,0;3.978,.4685,0;4.5574,.0632,0;3.3985,.8738,0;2.4138,.6996,0;2.8191,1.2791,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;3.7468,-1.0957,0;2.5879,-.2851,0;4.7513,-2.1875,0;1.9481,-.974,0;

Duplicates CHEMBL5191188_t0;CHEMBL5191188_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191188_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191188_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191188_t0.sdf

Formula	C₂₈H₃₄Cl₂N₄O₇
MW	609.51
InChIKey	SPYJHMAXGOQEKU-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.2
logP	6.8894
PSA	146.63
MR	161.118
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.7624
PM7_Total_Energy_ev	-7242.63314
PM7_Electronic_Energy_ev	-75266.36938
PM7_Dipole_Debye	2.7822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-1.704
PM7_COSMO_Area_square_ang	532.23
PM7_COSMO_Volue_cubic_ang	717.28
PM7_Electron_Affinity_ev	1.704
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-5.5685
PM7_Electronigativity_ev	5.5685
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	4.011928095484539
OPENEYE_Name	~{tert}-butyl 4-[4-chloro-2-[[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILES	c1cc(cc(c1NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OC3CCN(CC3)C(=O)OC(C)(C)C)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	CC([C@@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)OC(C)(C)C)C
InChI	1/C28H34Cl2N4O7/c1-16(2)24(26(36)31-22-8-7-18(34(38)39)15-21(22)30)32-25(35)20-14-17(29)6-9-23(20)40-19-10-12-33(13-11-19)27(37)41-28(3,4)5/h6-9,14-16,19,24H,10-13H2,1-5H3,(H,31,36)(H,32,35)/f/h31-32H
InChI_3D	1S/C28H35Cl2N4O7/c1-16(2)24(26(36)31-22-8-7-18(34(38)39)15-21(22)30)32-25(35)20-14-17(29)6-9-23(20)40-19-10-12-33(13-11-19)27(37)41-28(3,4)5/h6-9,14-16,19,24H,10-13H2,1-5H3,(H,31,36)(H,32,35)(H,38,39)/t24-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,4,2,1,3,16,17,18,19,5,6,27,11,9,20,7,12,8,10,26,13,14,15,28,40,41,30,31,29,32,34,35,36,33,37,38,39/E:(1,2)(3,4,5)(10,11)(12,13)(38,39)/F:m/E:m/CRV:34.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;s16;s17;s16s17;;;;;;s14;s21s22s26;s23s24s25;s15s18s19;s8s14;s13s26;s9;s32;d13;d14;d15;d32;s10s20;s15s28;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s30;s31;/rC:3.7709,-4.138,0;3.945,-5.1227,0;-.6864,-1.8759,0;-1.0311,-2.8201,0;.5987,-3.4151,0;5.6545,-4.8256,0;.9434,-2.4709,0;4.5425,-3.4938,0;4.8829,-5.4698,0;.2991,-1.706,0;-.3903,-3.5945,0;5.4882,-3.8343,0;1.9281,-2.2967,0;3.4285,-2.1675,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.065,-.0239,0;2.9062,.7867,0;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;3.2544,-1.1827,0;3.0803,-.198,0;-.866,4.5104,0;0,2.0104,0;4.3684,-2.509,0;2.2697,-1.3569,0;5.0526,-6.4553,0;5.991,-6.801,0;2.5713,-3.0625,0;2.6628,-2.8106,0;.866,3.5104,0;4.2841,-7.0951,0;.642,-.7667,0;-.866,3.5104,0;-.7332,-4.5339,0;6.2559,-3.1934,0;3.3012,-3.9665,0;3.5612,-5.4432,0;-1.0069,-1.4921,0;-1.5238,-2.905,0;.9208,-3.7975,0;6.1234,-4.9991,0;-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;4.1521,-.5163,0;3.978,.4685,0;4.5574,.0632,0;3.3985,.8738,0;2.4138,.6996,0;2.8191,1.2791,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;3.7468,-1.0957,0;2.5879,-.2851,0;4.7513,-2.1875,0;1.9481,-.974,0;
Duplicates	CHEMBL5191188_t0;CHEMBL5191188_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191188_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191188_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191188_t0.sdf