CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111646_s0_p7 (12704)

Formula C₂₆H₃₂Cl₂N₇O₄S

MW 609.55

InChIKey HOFJCHLFPAHOCZ-LWBLHTOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.2

logP 3.8871

PSA 191.99

MR 161.779

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.67441

PM7_Total_Energy_ev -6815.22664

PM7_Electronic_Energy_ev -66226.42637

PM7_Dipole_Debye 23.4865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.056

PM7_LUMO_Energy_ev -3.563

PM7_COSMO_Area_square_ang 574.07

PM7_COSMO_Volue_cubic_ang 687

PM7_Electron_Affinity_ev 3.563

PM7_Ionization_Energy_ev 11.056

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -7.3095

PM7_Electronigativity_ev 7.3095

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 7.130493827572401

OPENEYE_Name [[[(4~{R})-4-[[(6~{R},8~{a}~{S})-2-[3-(3,4-dichlorophenyl)propanoyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]amino]-amino-methylene]ammonium

SMILES c1cc(c(cc1CCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=[NH2+])N)Cl)Cl

Canonical_SMILES NC(=[NH2])NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccc(c(c1)Cl)Cl

InChI 1/C26H31Cl2N7O4S/c27-17-6-3-15(12-18(17)28)4-8-21(36)34-13-16-5-7-20(35(16)22(37)14-34)24(39)33-19(2-1-9-32-26(29)30)23(38)25-31-10-11-40-25/h3,6,10-12,16,19-20H,1-2,4-5,7-9,13-14H2,(H,33,39)(H4,29,30,32)/p+1/fC26H32Cl2N7O4S/h32-33H,29-30H2/q+1

InChI_3D 1S/C26H32Cl2N7O4S/c27-17-6-3-15(12-18(17)28)4-8-21(36)34-13-16-5-7-20(35(16)22(37)14-34)24(39)33-19(2-1-9-32-26(29)30)23(38)25-31-10-11-40-25/h3,6,10-12,16,19-20,32H,1-2,4-5,7-9,13-14,29-30H2,(H,33,39)/t16-,19+,20+/m0/s1

AuxInfo 1/1/N:23,24,1,21,17,2,16,22,25,4,5,3,18,15,6,20,7,8,26,19,13,10,11,12,9,14,39,40,28,31,27,33,32,30,29,37,34,35,36,38/E:(29,30)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3d7;;;s9;;;;s10;;s16;;s12s16;s17s18;s6;s13s21;;s23;s23;s11s24;s4d9;d14;s10s19s20;s13s15s18;s14;s12s26;s14s25;d10;d11;d12;d13;s5s9;s7;s8;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s31;s31;s32;s33;s28;/rC:-1.743,5.002,0;-1.7503,6.002,0;-.0079,5.0097,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.8762,4.5033,0;-.8819,6.5084,0;-.0063,6.0148,0;5.9413,-2.9198,0;.868,-.4979,0;5.4413,-2.0537,0;4.2093,-1.1877,0;-.8675,1.5033,0;7.4415,3.1424,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;-.8704,2.5033,0;6.9414,.5443,0;6.4414,-.3217,0;7.4415,1.4103,0;5.9414,-1.1877,0;5.5347,-3.8352,0;6.4415,3.1424,0;1.736,-.0013,0;0,1.0058,0;7.9416,4.0084,0;5.0754,-.6877,0;7.9415,2.2763,0;.8674,-1.4979,0;4.4413,-2.0537,0;4.2093,-2.1877,0;-1.732,1.0008,0;6.9401,-3.0258,0;-.8892,7.5084,0;.8575,6.5186,0;-2.1749,4.7501,0;-2.1847,6.2495,0;.4255,4.7603,0;6.2257,-5.0035,0;7.5998,-4.2093,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;6.5084,.7943,0;7.3744,.2943,0;6.8744,-.5717,0;6.0084,-.0717,0;7.0085,1.6603,0;7.8745,1.1603,0;6.3744,-1.4377,0;6.1915,2.7094,0;7.6916,4.4414,0;8.4416,4.0083,0;5.0754,-.1877,0;8.4415,2.2763,0;6.1915,3.5754,0;

Duplicates CHEMBL111646_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111646_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111646_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111646_s0_p7.sdf

Formula	C₂₆H₃₂Cl₂N₇O₄S
MW	609.55
InChIKey	HOFJCHLFPAHOCZ-LWBLHTOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.2
logP	3.8871
PSA	191.99
MR	161.779
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.67441
PM7_Total_Energy_ev	-6815.22664
PM7_Electronic_Energy_ev	-66226.42637
PM7_Dipole_Debye	23.4865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.056
PM7_LUMO_Energy_ev	-3.563
PM7_COSMO_Area_square_ang	574.07
PM7_COSMO_Volue_cubic_ang	687
PM7_Electron_Affinity_ev	3.563
PM7_Ionization_Energy_ev	11.056
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-7.3095
PM7_Electronigativity_ev	7.3095
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	7.130493827572401
OPENEYE_Name	[[[(4~{R})-4-[[(6~{R},8~{a}~{S})-2-[3-(3,4-dichlorophenyl)propanoyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]amino]-amino-methylene]ammonium
SMILES	c1cc(c(cc1CCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=[NH2+])N)Cl)Cl
Canonical_SMILES	NC(=[NH2])NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccc(c(c1)Cl)Cl
InChI	1/C26H31Cl2N7O4S/c27-17-6-3-15(12-18(17)28)4-8-21(36)34-13-16-5-7-20(35(16)22(37)14-34)24(39)33-19(2-1-9-32-26(29)30)23(38)25-31-10-11-40-25/h3,6,10-12,16,19-20H,1-2,4-5,7-9,13-14H2,(H,33,39)(H4,29,30,32)/p+1/fC26H32Cl2N7O4S/h32-33H,29-30H2/q+1
InChI_3D	1S/C26H32Cl2N7O4S/c27-17-6-3-15(12-18(17)28)4-8-21(36)34-13-16-5-7-20(35(16)22(37)14-34)24(39)33-19(2-1-9-32-26(29)30)23(38)25-31-10-11-40-25/h3,6,10-12,16,19-20,32H,1-2,4-5,7-9,13-14,29-30H2,(H,33,39)/t16-,19+,20+/m0/s1
AuxInfo	1/1/N:23,24,1,21,17,2,16,22,25,4,5,3,18,15,6,20,7,8,26,19,13,10,11,12,9,14,39,40,28,31,27,33,32,30,29,37,34,35,36,38/E:(29,30)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3d7;;;s9;;;;s10;;s16;;s12s16;s17s18;s6;s13s21;;s23;s23;s11s24;s4d9;d14;s10s19s20;s13s15s18;s14;s12s26;s14s25;d10;d11;d12;d13;s5s9;s7;s8;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s31;s31;s32;s33;s28;/rC:-1.743,5.002,0;-1.7503,6.002,0;-.0079,5.0097,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.8762,4.5033,0;-.8819,6.5084,0;-.0063,6.0148,0;5.9413,-2.9198,0;.868,-.4979,0;5.4413,-2.0537,0;4.2093,-1.1877,0;-.8675,1.5033,0;7.4415,3.1424,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;-.8704,2.5033,0;6.9414,.5443,0;6.4414,-.3217,0;7.4415,1.4103,0;5.9414,-1.1877,0;5.5347,-3.8352,0;6.4415,3.1424,0;1.736,-.0013,0;0,1.0058,0;7.9416,4.0084,0;5.0754,-.6877,0;7.9415,2.2763,0;.8674,-1.4979,0;4.4413,-2.0537,0;4.2093,-2.1877,0;-1.732,1.0008,0;6.9401,-3.0258,0;-.8892,7.5084,0;.8575,6.5186,0;-2.1749,4.7501,0;-2.1847,6.2495,0;.4255,4.7603,0;6.2257,-5.0035,0;7.5998,-4.2093,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;6.5084,.7943,0;7.3744,.2943,0;6.8744,-.5717,0;6.0084,-.0717,0;7.0085,1.6603,0;7.8745,1.1603,0;6.3744,-1.4377,0;6.1915,2.7094,0;7.6916,4.4414,0;8.4416,4.0083,0;5.0754,-.1877,0;8.4415,2.2763,0;6.1915,3.5754,0;
Duplicates	CHEMBL111646_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111646_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111646_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111646_s0_p7.sdf