CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108451_s0_p0 (9041)

Formula C₂₇H₃₅N₇O₅S

MW 569.68

InChIKey XEOCVMPMWBFVIV-OFPJRCRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.86

logP 2.3747

PSA 201.55

MR 157.288

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.43634

PM7_Total_Energy_ev -6744.96757

PM7_Electronic_Energy_ev -65644.57578

PM7_Dipole_Debye 3.47847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 571.55

PM7_COSMO_Volue_cubic_ang 680.25

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 3.2728082361613726

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

SMILES c1cc(ccc1CCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCN=C(N)N)OC

Canonical_SMILES COc1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@@H](N2C(=O)C1)C(=O)N[C@@H](C(=O)c1nccs1)CCCN=C(N)N

InChI 1/C27H35N7O5S/c1-39-19-8-4-17(5-9-19)6-11-22(35)33-15-18-7-10-21(34(18)23(36)16-33)25(38)32-20(3-2-12-31-27(28)29)24(37)26-30-13-14-40-26/h4-5,8-9,13-14,18,20-21H,2-3,6-7,10-12,15-16H2,1H3,(H,32,38)(H4,28,29,31)/f/h32H,28-29H2

InChI_3D 1S/C27H35N7O5S/c1-39-19-8-4-17(5-9-19)6-11-22(35)33-15-18-7-10-21(34(18)23(36)16-33)25(38)32-20(3-2-12-31-27(28)29)24(37)26-30-13-14-40-26/h4-5,8-9,13-14,18,20-21H,2-3,6-7,10-12,15-16H2,1H3,(H,32,38)(H4,28,29,31)/t18-,20+,21+/m0/s1

AuxInfo 1/1/N:21,24,25,1,2,22,17,3,4,16,23,26,5,6,18,15,7,20,8,27,19,13,10,11,12,9,14,32,33,28,29,34,31,30,38,35,36,37,39,40/E:(4,5)(8,9)(28,29)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s9;;;;s10;;s16;;s12s16;s17s18;;s7;s13s22;;s24;s24;s11s25;s5d9;d14s26;s10s19s20;s13s15s18;s14;s14;s12s27;d10;d11;d12;d13;s8s21;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;s33;s34;/rC:-1.7452,4.9982,0;-.0102,5.0033,0;-1.7481,6.0034,0;-.0131,6.0085,0;6.486,-3.6804,0;6.4847,-2.6803,0;-.8762,4.5033,0;-.8821,6.5137,0;4.9437,-3.1787,0;.868,-.4979,0;3.1937,-3.1786,0;3.5598,-.8126,0;-.8675,1.5033,0;-1.6365,-3.8124,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-1.7524,8.0111,0;-.8733,3.5033,0;-.8704,2.5033,0;.9616,-3.3125,0;1.8277,-2.8126,0;.0956,-3.8125,0;2.6937,-2.3126,0;5.5332,-3.9885,0;-.7704,-4.3125,0;1.736,-.0013,0;0,1.0058,0;-1.6364,-2.8124,0;-2.5025,-4.3124,0;3.5598,-1.8126,0;.8674,-1.4979,0;2.6937,-4.0447,0;4.4259,-.3127,0;-1.732,1.0008,0;-.885,7.5137,0;5.5349,-2.3667,0;-2.1771,4.7464,0;.4232,4.7539,0;-2.1825,6.2509,0;.4199,6.2585,0;6.8905,-3.9743,0;6.8897,-2.3871,0;-.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;-2.0012,7.5774,0;-1.5037,8.4449,0;-2.1862,8.2599,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;1.2116,-3.7456,0;.7117,-2.8795,0;1.5777,-2.3795,0;2.0777,-3.2456,0;.3456,-4.2455,0;-.1544,-3.3795,0;2.4437,-1.8796,0;-1.2034,-2.5625,0;-2.0694,-2.5624,0;-2.9355,-4.0624,0;-2.5025,-4.8124,0;3.9928,-2.0626,0;

Duplicates CHEMBL108451_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108451_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108451_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108451_s0_p0.sdf

Formula	C₂₇H₃₅N₇O₅S
MW	569.68
InChIKey	XEOCVMPMWBFVIV-OFPJRCRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.86
logP	2.3747
PSA	201.55
MR	157.288
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.43634
PM7_Total_Energy_ev	-6744.96757
PM7_Electronic_Energy_ev	-65644.57578
PM7_Dipole_Debye	3.47847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	571.55
PM7_COSMO_Volue_cubic_ang	680.25
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	3.2728082361613726
OPENEYE_Name	(6~{R},8~{a}~{S})-~{N}-[(1~{R})-4-guanidino-1-(thiazole-2-carbonyl)butyl]-2-[3-(4-methoxyphenyl)propanoyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES	c1cc(ccc1CCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCN=C(N)N)OC
Canonical_SMILES	COc1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@@H](N2C(=O)C1)C(=O)N[C@@H](C(=O)c1nccs1)CCCN=C(N)N
InChI	1/C27H35N7O5S/c1-39-19-8-4-17(5-9-19)6-11-22(35)33-15-18-7-10-21(34(18)23(36)16-33)25(38)32-20(3-2-12-31-27(28)29)24(37)26-30-13-14-40-26/h4-5,8-9,13-14,18,20-21H,2-3,6-7,10-12,15-16H2,1H3,(H,32,38)(H4,28,29,31)/f/h32H,28-29H2
InChI_3D	1S/C27H35N7O5S/c1-39-19-8-4-17(5-9-19)6-11-22(35)33-15-18-7-10-21(34(18)23(36)16-33)25(38)32-20(3-2-12-31-27(28)29)24(37)26-30-13-14-40-26/h4-5,8-9,13-14,18,20-21H,2-3,6-7,10-12,15-16H2,1H3,(H,32,38)(H4,28,29,31)/t18-,20+,21+/m0/s1
AuxInfo	1/1/N:21,24,25,1,2,22,17,3,4,16,23,26,5,6,18,15,7,20,8,27,19,13,10,11,12,9,14,32,33,28,29,34,31,30,38,35,36,37,39,40/E:(4,5)(8,9)(28,29)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s9;;;;s10;;s16;;s12s16;s17s18;;s7;s13s22;;s24;s24;s11s25;s5d9;d14s26;s10s19s20;s13s15s18;s14;s14;s12s27;d10;d11;d12;d13;s8s21;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;s33;s34;/rC:-1.7452,4.9982,0;-.0102,5.0033,0;-1.7481,6.0034,0;-.0131,6.0085,0;6.486,-3.6804,0;6.4847,-2.6803,0;-.8762,4.5033,0;-.8821,6.5137,0;4.9437,-3.1787,0;.868,-.4979,0;3.1937,-3.1786,0;3.5598,-.8126,0;-.8675,1.5033,0;-1.6365,-3.8124,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-1.7524,8.0111,0;-.8733,3.5033,0;-.8704,2.5033,0;.9616,-3.3125,0;1.8277,-2.8126,0;.0956,-3.8125,0;2.6937,-2.3126,0;5.5332,-3.9885,0;-.7704,-4.3125,0;1.736,-.0013,0;0,1.0058,0;-1.6364,-2.8124,0;-2.5025,-4.3124,0;3.5598,-1.8126,0;.8674,-1.4979,0;2.6937,-4.0447,0;4.4259,-.3127,0;-1.732,1.0008,0;-.885,7.5137,0;5.5349,-2.3667,0;-2.1771,4.7464,0;.4232,4.7539,0;-2.1825,6.2509,0;.4199,6.2585,0;6.8905,-3.9743,0;6.8897,-2.3871,0;-.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;-2.0012,7.5774,0;-1.5037,8.4449,0;-2.1862,8.2599,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;1.2116,-3.7456,0;.7117,-2.8795,0;1.5777,-2.3795,0;2.0777,-3.2456,0;.3456,-4.2455,0;-.1544,-3.3795,0;2.4437,-1.8796,0;-1.2034,-2.5625,0;-2.0694,-2.5624,0;-2.9355,-4.0624,0;-2.5025,-4.8124,0;3.9928,-2.0626,0;
Duplicates	CHEMBL108451_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108451_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108451_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108451_s0_p0.sdf