CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111043_s0_p7 (11972)

Formula C₂₆H₄₀N₇O₄S

MW 546.71

InChIKey IPRMMWZUWRDBFS-IUQBHLCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 81

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 0.94

logP 3.308

PSA 191.99

MR 154

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.66051

PM7_Total_Energy_ev -6390.25062

PM7_Electronic_Energy_ev -64036.70691

PM7_Dipole_Debye 15.55799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.62

PM7_LUMO_Energy_ev -3.526

PM7_COSMO_Area_square_ang 549.89

PM7_COSMO_Volue_cubic_ang 668.49

PM7_Electron_Affinity_ev 3.526

PM7_Ionization_Energy_ev 11.62

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -7.573

PM7_Electronigativity_ev 7.573

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 7.0855360761057575

OPENEYE_Name [[[(4~{R})-4-[[(6~{R},8~{a}~{S})-2-(3-cyclohexylpropanoyl)-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 c1csc(n1)C(=O)C(CCCNC(=[NH2+])N)NC(=O)C2CCC3N2C(=O)CN(C3)C(=O)CCC4CCCCC4

Canonical_SMILES NC(=[NH2])NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCC1CCCCC1

InChI 1/C26H39N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h13-14,17-20H,1-12,15-16H2,(H,31,37)(H4,27,28,30)/p+1/fC26H40N7O4S/h30-31H,27-28H2/q+1

InChI_3D 1S/C26H40N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h13-14,17-20,30H,1-12,15-16,27-28H2,(H,31,37)/t18-,19+,20+/m0/s1

AuxInfo 1/1/N:10,11,12,23,14,15,24,22,16,13,21,25,1,2,17,9,19,20,26,18,7,4,5,6,3,8,28,31,27,33,32,30,29,37,34,35,36,38/E:(2,3)(5,6)(27,28)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;;;s4;;s10;s10;;s11;s12;s13;;s6s13;s14s15;s16s17;s7;s19s21;;s23;s23;s5s24;s1d3;d8;s4s18s20;s7s9s17;s8;s6s26;s8s25;d4;d5;d6;d7;s2s3;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s31;s31;s32;s33;s28;/rC:6.278,-4.5063,0;7.1434,-4.0051,0;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;;.4124,6.7945,0;.7581,5.8561,0;-.5721,6.9701,0;3.2858,.5022,0;.1127,5.0855,0;-1.2175,6.1995,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;-.8784,5.2533,0;1.736,1.0058,0;-.8704,2.5033,0;-.8733,3.5033,0;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;6.2257,-5.0035,0;7.5998,-4.2093,0;-.1701,-.4702,0;-.4925,.0864,0;.4124,7.2945,0;.9047,6.8823,0;1.1903,6.1074,0;1.0802,5.4737,0;-1.0051,7.2201,0;-.4006,7.4398,0;3.6573,.8368,0;3.6574,.1676,0;.5464,4.8368,0;-.0561,4.6148,0;-1.6512,5.9508,0;-1.5385,6.5828,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;-1.3709,5.1669,0;1.3023,.7571,0;-1.3704,2.5018,0;-.3704,2.5047,0;-.3733,3.5047,0;-1.3733,3.5018,0;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 CHEMBL111043_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111043_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111043_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111043_s0_p7.sdf

Formula	C₂₆H₄₀N₇O₄S
MW	546.71
InChIKey	IPRMMWZUWRDBFS-IUQBHLCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	81
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	0.94
logP	3.308
PSA	191.99
MR	154
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.66051
PM7_Total_Energy_ev	-6390.25062
PM7_Electronic_Energy_ev	-64036.70691
PM7_Dipole_Debye	15.55799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.62
PM7_LUMO_Energy_ev	-3.526
PM7_COSMO_Area_square_ang	549.89
PM7_COSMO_Volue_cubic_ang	668.49
PM7_Electron_Affinity_ev	3.526
PM7_Ionization_Energy_ev	11.62
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-7.573
PM7_Electronigativity_ev	7.573
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	7.0855360761057575
OPENEYE_Name	[[[(4~{R})-4-[[(6~{R},8~{a}~{S})-2-(3-cyclohexylpropanoyl)-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	c1csc(n1)C(=O)C(CCCNC(=[NH2+])N)NC(=O)C2CCC3N2C(=O)CN(C3)C(=O)CCC4CCCCC4
Canonical_SMILES	NC(=[NH2])NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCC1CCCCC1
InChI	1/C26H39N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h13-14,17-20H,1-12,15-16H2,(H,31,37)(H4,27,28,30)/p+1/fC26H40N7O4S/h30-31H,27-28H2/q+1
InChI_3D	1S/C26H40N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h13-14,17-20,30H,1-12,15-16,27-28H2,(H,31,37)/t18-,19+,20+/m0/s1
AuxInfo	1/1/N:10,11,12,23,14,15,24,22,16,13,21,25,1,2,17,9,19,20,26,18,7,4,5,6,3,8,28,31,27,33,32,30,29,37,34,35,36,38/E:(2,3)(5,6)(27,28)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;;;s4;;s10;s10;;s11;s12;s13;;s6s13;s14s15;s16s17;s7;s19s21;;s23;s23;s5s24;s1d3;d8;s4s18s20;s7s9s17;s8;s6s26;s8s25;d4;d5;d6;d7;s2s3;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s31;s31;s32;s33;s28;/rC:6.278,-4.5063,0;7.1434,-4.0051,0;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;;.4124,6.7945,0;.7581,5.8561,0;-.5721,6.9701,0;3.2858,.5022,0;.1127,5.0855,0;-1.2175,6.1995,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;-.8784,5.2533,0;1.736,1.0058,0;-.8704,2.5033,0;-.8733,3.5033,0;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;6.2257,-5.0035,0;7.5998,-4.2093,0;-.1701,-.4702,0;-.4925,.0864,0;.4124,7.2945,0;.9047,6.8823,0;1.1903,6.1074,0;1.0802,5.4737,0;-1.0051,7.2201,0;-.4006,7.4398,0;3.6573,.8368,0;3.6574,.1676,0;.5464,4.8368,0;-.0561,4.6148,0;-1.6512,5.9508,0;-1.5385,6.5828,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;-1.3709,5.1669,0;1.3023,.7571,0;-1.3704,2.5018,0;-.3704,2.5047,0;-.3733,3.5047,0;-1.3733,3.5018,0;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	CHEMBL111043_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111043_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111043_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111043_s0_p7.sdf