CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111641_s0_p0 (12697)

Formula C₂₄H₂₉N₇O₄S

MW 511.6

InChIKey PLVQYGUXUOUVFA-YRDFWJQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

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 -0.21

logP 2.0471

PSA 189.82

MR 141.404

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.92436

PM7_Total_Energy_ev -5999.8285

PM7_Electronic_Energy_ev -55971.80919

PM7_Dipole_Debye 9.4226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 504.7

PM7_COSMO_Volue_cubic_ang 601.54

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.199

PM7_Global_Hardness_ev 3.5995

PM7_Global_Softness_ev 0.27781636338380333

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -0.899875

PM7_Electrophilicity_ev 3.7553549451312684

OPENEYE_Name (6~{S},8~{a}~{S})-2-benzoyl-~{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 c1ccc(cc1)C(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=N)N

Canonical_SMILES NC(=N)NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)c1ccccc1

InChI 1/C24H29N7O4S/c25-24(26)28-10-4-7-17(20(33)22-27-11-12-36-22)29-21(34)18-9-8-16-13-30(14-19(32)31(16)18)23(35)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18H,4,7-10,13-14H2,(H,29,34)(H4,25,26,28)/f/h25,28-29H,26H2

InChI_3D 1S/C24H29N7O4S/c25-24(26)28-10-4-7-17(20(33)22-27-11-12-36-22)29-21(34)18-9-8-16-13-30(14-19(32)31(16)18)23(35)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18H,4,7-10,13-14H2,(H,29,34)(H4,25,26,28)/t16-,17+,18-/m0/s1

AuxInfo 1/1/N:1,2,3,21,4,5,22,17,16,23,6,7,18,15,8,20,24,19,10,12,13,9,11,14,26,29,25,31,30,28,27,32,34,35,33,36/E:(2,3)(5,6)(25,26)/F:m/E:(2,3)(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;s8;s9;;;s10;;s16;;s13s16;s17s18;;s21;s21;s12s22;s6d9;w14;s10s19s20;s11s15s18;s14;s13s24;s14s23;d10;d11;d12;d13;s7s9;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s26;s29;s29;s30;s31;/rC:-.8784,5.2637,0;-.0095,4.7687,0;-1.7445,4.7636,0;-.0066,3.7635,0;-1.7415,3.7584,0;7.1355,-4.0554,0;7.1342,-3.0553,0;-.8726,3.2533,0;5.5932,-3.5537,0;.868,-.4979,0;-.8675,1.5033,0;3.8432,-3.5537,0;4.2093,-1.1877,0;-.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;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;-1.732,1.0008,0;3.3432,-4.4197,0;5.0754,-.6877,0;6.1844,-2.7417,0;-.8799,5.7637,0;.4224,5.0206,0;-2.1778,5.013,0;.4279,3.516,0;-2.1746,3.5085,0;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;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 CHEMBL111641_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111641_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111641_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111641_s0_p0.sdf

Formula	C₂₄H₂₉N₇O₄S
MW	511.6
InChIKey	PLVQYGUXUOUVFA-YRDFWJQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
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	-0.21
logP	2.0471
PSA	189.82
MR	141.404
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.92436
PM7_Total_Energy_ev	-5999.8285
PM7_Electronic_Energy_ev	-55971.80919
PM7_Dipole_Debye	9.4226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	504.7
PM7_COSMO_Volue_cubic_ang	601.54
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.199
PM7_Global_Hardness_ev	3.5995
PM7_Global_Softness_ev	0.27781636338380333
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-0.899875
PM7_Electrophilicity_ev	3.7553549451312684
OPENEYE_Name	(6~{S},8~{a}~{S})-2-benzoyl-~{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	c1ccc(cc1)C(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)c1ccccc1
InChI	1/C24H29N7O4S/c25-24(26)28-10-4-7-17(20(33)22-27-11-12-36-22)29-21(34)18-9-8-16-13-30(14-19(32)31(16)18)23(35)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18H,4,7-10,13-14H2,(H,29,34)(H4,25,26,28)/f/h25,28-29H,26H2
InChI_3D	1S/C24H29N7O4S/c25-24(26)28-10-4-7-17(20(33)22-27-11-12-36-22)29-21(34)18-9-8-16-13-30(14-19(32)31(16)18)23(35)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18H,4,7-10,13-14H2,(H,29,34)(H4,25,26,28)/t16-,17+,18-/m0/s1
AuxInfo	1/1/N:1,2,3,21,4,5,22,17,16,23,6,7,18,15,8,20,24,19,10,12,13,9,11,14,26,29,25,31,30,28,27,32,34,35,33,36/E:(2,3)(5,6)(25,26)/F:m/E:(2,3)(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;s8;s9;;;s10;;s16;;s13s16;s17s18;;s21;s21;s12s22;s6d9;w14;s10s19s20;s11s15s18;s14;s13s24;s14s23;d10;d11;d12;d13;s7s9;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s26;s29;s29;s30;s31;/rC:-.8784,5.2637,0;-.0095,4.7687,0;-1.7445,4.7636,0;-.0066,3.7635,0;-1.7415,3.7584,0;7.1355,-4.0554,0;7.1342,-3.0553,0;-.8726,3.2533,0;5.5932,-3.5537,0;.868,-.4979,0;-.8675,1.5033,0;3.8432,-3.5537,0;4.2093,-1.1877,0;-.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;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;-1.732,1.0008,0;3.3432,-4.4197,0;5.0754,-.6877,0;6.1844,-2.7417,0;-.8799,5.7637,0;.4224,5.0206,0;-2.1778,5.013,0;.4279,3.516,0;-2.1746,3.5085,0;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;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	CHEMBL111641_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111641_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111641_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111641_s0_p0.sdf