CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111646_s0_p0 (12703)

Formula C₂₆H₃₁Cl₂N₇O₄S

MW 608.54

InChIKey HOFJCHLFPAHOCZ-PLLYVENUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.2

logP 3.6729

PSA 189.82

MR 160.816

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.51463

PM7_Total_Energy_ev -6806.84547

PM7_Electronic_Energy_ev -65761.90155

PM7_Dipole_Debye 8.38075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -1.577

PM7_COSMO_Area_square_ang 575.62

PM7_COSMO_Volue_cubic_ang 688.95

PM7_Electron_Affinity_ev 1.577

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 3.739220410545105

OPENEYE_Name (6~{R},8~{a}~{S})-2-[3-(3,4-dichlorophenyl)propanoyl]-~{N}-[(1~{R})-4-guanidino-1-(thiazole-2-carbonyl)butyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

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

Canonical_SMILES NC(=N)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)/f/h29,32-33H,30H2

InChI_3D 1S/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)/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/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3d7;;;s9;;;;s10;;s16;;s12s16;s17s18;s6;s13s21;;s23;s23;s11s24;s4d9;w14;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;/rC:-1.743,5.002,0;-1.7503,6.002,0;-.0079,5.0097,0;7.1355,-4.0554,0;7.1342,-3.0553,0;-.8762,4.5033,0;-.8819,6.5084,0;-.0063,6.0148,0;5.5932,-3.5537,0;.868,-.4979,0;3.8432,-3.5537,0;4.2093,-1.1877,0;-.8675,1.5033,0;-.121,-5.6875,0;;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;1.6111,-3.6876,0;2.4772,-3.1876,0;.7451,-4.1875,0;3.3432,-2.6876,0;6.1827,-4.3635,0;-.987,-6.1875,0;1.736,-.0013,0;0,1.0058,0;.745,-6.1875,0;4.2093,-2.1877,0;-.1209,-4.6875,0;.8674,-1.4979,0;3.3432,-4.4197,0;5.0754,-.6877,0;-1.732,1.0008,0;6.1844,-2.7417,0;-.8892,7.5084,0;.8575,6.5186,0;-2.1749,4.7501,0;-2.1847,6.2495,0;.4255,4.7603,0;7.54,-4.3493,0;7.5392,-2.7622,0;-.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;1.8611,-4.1206,0;1.3612,-3.2545,0;2.2272,-2.7546,0;2.7272,-3.6206,0;.9951,-4.6206,0;.4951,-3.7545,0;3.0932,-2.2546,0;-1.42,-5.9375,0;.745,-6.6875,0;1.1781,-5.9375,0;4.6423,-2.4377,0;-.5539,-4.4375,0;

Duplicates CHEMBL111646_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111646_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111646_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111646_s0_p0.sdf

Formula	C₂₆H₃₁Cl₂N₇O₄S
MW	608.54
InChIKey	HOFJCHLFPAHOCZ-PLLYVENUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.2
logP	3.6729
PSA	189.82
MR	160.816
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.51463
PM7_Total_Energy_ev	-6806.84547
PM7_Electronic_Energy_ev	-65761.90155
PM7_Dipole_Debye	8.38075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-1.577
PM7_COSMO_Area_square_ang	575.62
PM7_COSMO_Volue_cubic_ang	688.95
PM7_Electron_Affinity_ev	1.577
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	3.739220410545105
OPENEYE_Name	(6~{R},8~{a}~{S})-2-[3-(3,4-dichlorophenyl)propanoyl]-~{N}-[(1~{R})-4-guanidino-1-(thiazole-2-carbonyl)butyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES	c1cc(c(cc1CCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=N)N)Cl)Cl
Canonical_SMILES	NC(=N)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)/f/h29,32-33H,30H2
InChI_3D	1S/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)/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/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3d7;;;s9;;;;s10;;s16;;s12s16;s17s18;s6;s13s21;;s23;s23;s11s24;s4d9;w14;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;/rC:-1.743,5.002,0;-1.7503,6.002,0;-.0079,5.0097,0;7.1355,-4.0554,0;7.1342,-3.0553,0;-.8762,4.5033,0;-.8819,6.5084,0;-.0063,6.0148,0;5.5932,-3.5537,0;.868,-.4979,0;3.8432,-3.5537,0;4.2093,-1.1877,0;-.8675,1.5033,0;-.121,-5.6875,0;;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;1.6111,-3.6876,0;2.4772,-3.1876,0;.7451,-4.1875,0;3.3432,-2.6876,0;6.1827,-4.3635,0;-.987,-6.1875,0;1.736,-.0013,0;0,1.0058,0;.745,-6.1875,0;4.2093,-2.1877,0;-.1209,-4.6875,0;.8674,-1.4979,0;3.3432,-4.4197,0;5.0754,-.6877,0;-1.732,1.0008,0;6.1844,-2.7417,0;-.8892,7.5084,0;.8575,6.5186,0;-2.1749,4.7501,0;-2.1847,6.2495,0;.4255,4.7603,0;7.54,-4.3493,0;7.5392,-2.7622,0;-.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;1.8611,-4.1206,0;1.3612,-3.2545,0;2.2272,-2.7546,0;2.7272,-3.6206,0;.9951,-4.6206,0;.4951,-3.7545,0;3.0932,-2.2546,0;-1.42,-5.9375,0;.745,-6.6875,0;1.1781,-5.9375,0;4.6423,-2.4377,0;-.5539,-4.4375,0;
Duplicates	CHEMBL111646_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111646_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111646_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111646_s0_p0.sdf