CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111043_s0_p0 (11971)

Formula C₂₆H₃₉N₇O₄S

MW 545.7

InChIKey IPRMMWZUWRDBFS-PVJKJIFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 80

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 0.94

logP 3.0938

PSA 189.82

MR 153.037

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.58883

PM7_Total_Energy_ev -6381.81461

PM7_Electronic_Energy_ev -63544.20621

PM7_Dipole_Debye 7.40026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -1.527

PM7_COSMO_Area_square_ang 554.43

PM7_COSMO_Volue_cubic_ang 678.97

PM7_Electron_Affinity_ev 1.527

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -5.1585

PM7_Electronigativity_ev 5.1585

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 3.6637921313506814

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

Canonical_SMILES NC(=N)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)/f/h27,30-31H,28H2

InChI_3D 1S/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)/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:(2,3)(5,6)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;;;s4;;s10;s10;;s11;s12;s13;;s6s13;s14s15;s16s17;s7;s19s21;;s23;s23;s5s24;s1d3;w8;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;/rC:7.1355,-4.0554,0;7.1342,-3.0553,0;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;;.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;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;7.54,-4.3493,0;7.5392,-2.7622,0;-.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;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 CHEMBL111043_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111043_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111043_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111043_s0_p0.sdf

Formula	C₂₆H₃₉N₇O₄S
MW	545.7
InChIKey	IPRMMWZUWRDBFS-PVJKJIFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	80
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	0.94
logP	3.0938
PSA	189.82
MR	153.037
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.58883
PM7_Total_Energy_ev	-6381.81461
PM7_Electronic_Energy_ev	-63544.20621
PM7_Dipole_Debye	7.40026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-1.527
PM7_COSMO_Area_square_ang	554.43
PM7_COSMO_Volue_cubic_ang	678.97
PM7_Electron_Affinity_ev	1.527
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-5.1585
PM7_Electronigativity_ev	5.1585
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	3.6637921313506814
OPENEYE_Name	(6~{R},8~{a}~{S})-2-(3-cyclohexylpropanoyl)-~{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	c1csc(n1)C(=O)C(CCCNC(=N)N)NC(=O)C2CCC3N2C(=O)CN(C3)C(=O)CCC4CCCCC4
Canonical_SMILES	NC(=N)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)/f/h27,30-31H,28H2
InChI_3D	1S/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)/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:(2,3)(5,6)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;;;s4;;s10;s10;;s11;s12;s13;;s6s13;s14s15;s16s17;s7;s19s21;;s23;s23;s5s24;s1d3;w8;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;/rC:7.1355,-4.0554,0;7.1342,-3.0553,0;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;;.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;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;7.54,-4.3493,0;7.5392,-2.7622,0;-.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;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	CHEMBL111043_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111043_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111043_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111043_s0_p0.sdf