CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111641_s0_p7 (12698)

Formula C₂₄H₃₀N₇O₄S

MW 512.61

InChIKey PLVQYGUXUOUVFA-YSPDDLCGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 12

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 -0.21

logP 2.2613

PSA 191.99

MR 142.366

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.8695

PM7_Total_Energy_ev -6008.44917

PM7_Electronic_Energy_ev -58609.71564

PM7_Dipole_Debye 10.47168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.809

PM7_LUMO_Energy_ev -3.646

PM7_COSMO_Area_square_ang 485.73

PM7_COSMO_Volue_cubic_ang 598.62

PM7_Electron_Affinity_ev 3.646

PM7_Ionization_Energy_ev 11.809

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -7.7275

PM7_Electronigativity_ev 7.7275

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 7.3152341357344115

OPENEYE_Name [[[(4~{R})-4-[[(6~{S},8~{a}~{S})-2-benzoyl-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 c1ccc(cc1)C(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])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)/p+1/fC24H30N7O4S/h28-29H,25-26H2/q+1

InChI_3D 1S/C24H30N7O4S/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/h1-3,5-6,11-12,16-18,28H,4,7-10,13-14,25-26H2,(H,29,34)/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:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;s8;s9;;;s10;;s16;;s13s16;s17s18;;s21;s21;s12s22;s6d9;d14;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;s26;/rC:-.8784,5.2637,0;-.0095,4.7687,0;-1.7445,4.7636,0;-.0066,3.7635,0;-1.7415,3.7584,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.8726,3.2533,0;5.9413,-2.9198,0;.868,-.4979,0;-.8675,1.5033,0;5.4413,-2.0537,0;4.2093,-1.1877,0;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;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;-1.732,1.0008,0;4.4413,-2.0537,0;4.2093,-2.1877,0;6.9401,-3.0258,0;-.8799,5.7637,0;.4224,5.0206,0;-2.1778,5.013,0;.4279,3.516,0;-2.1746,3.5085,0;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;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 CHEMBL111641_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111641_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111641_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111641_s0_p7.sdf

Formula	C₂₄H₃₀N₇O₄S
MW	512.61
InChIKey	PLVQYGUXUOUVFA-YSPDDLCGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	12
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	-0.21
logP	2.2613
PSA	191.99
MR	142.366
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.8695
PM7_Total_Energy_ev	-6008.44917
PM7_Electronic_Energy_ev	-58609.71564
PM7_Dipole_Debye	10.47168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.809
PM7_LUMO_Energy_ev	-3.646
PM7_COSMO_Area_square_ang	485.73
PM7_COSMO_Volue_cubic_ang	598.62
PM7_Electron_Affinity_ev	3.646
PM7_Ionization_Energy_ev	11.809
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-7.7275
PM7_Electronigativity_ev	7.7275
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	7.3152341357344115
OPENEYE_Name	[[[(4~{R})-4-[[(6~{S},8~{a}~{S})-2-benzoyl-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	c1ccc(cc1)C(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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)/p+1/fC24H30N7O4S/h28-29H,25-26H2/q+1
InChI_3D	1S/C24H30N7O4S/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/h1-3,5-6,11-12,16-18,28H,4,7-10,13-14,25-26H2,(H,29,34)/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:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;s8;s9;;;s10;;s16;;s13s16;s17s18;;s21;s21;s12s22;s6d9;d14;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;s26;/rC:-.8784,5.2637,0;-.0095,4.7687,0;-1.7445,4.7636,0;-.0066,3.7635,0;-1.7415,3.7584,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.8726,3.2533,0;5.9413,-2.9198,0;.868,-.4979,0;-.8675,1.5033,0;5.4413,-2.0537,0;4.2093,-1.1877,0;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;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;-1.732,1.0008,0;4.4413,-2.0537,0;4.2093,-2.1877,0;6.9401,-3.0258,0;-.8799,5.7637,0;.4224,5.0206,0;-2.1778,5.013,0;.4279,3.516,0;-2.1746,3.5085,0;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;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	CHEMBL111641_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111641_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111641_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111641_s0_p7.sdf