CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108488_s0_p0 (9086)

Formula C₃₀H₃₅N₇O₄S

MW 589.71

InChIKey SKLKMLRTJWBZRP-AVODHGRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

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 1.02

logP 3.5193

PSA 189.82

MR 168.302

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.26904

PM7_Total_Energy_ev -6817.98913

PM7_Electronic_Energy_ev -78288.99713

PM7_Dipole_Debye 7.51856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.17

PM7_LUMO_Energy_ev -1.434

PM7_COSMO_Area_square_ang 474.8

PM7_COSMO_Volue_cubic_ang 713.76

PM7_Electron_Affinity_ev 1.434

PM7_Ionization_Energy_ev 8.17

PM7_Energy_Gap_ev 6.736

PM7_Global_Hardness_ev 3.368

PM7_Global_Softness_ev 0.29691211401425177

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.842

PM7_Electrophilicity_ev 3.4232785035629454

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

SMILES c1ccc2cc(ccc2c1)CCC(=O)N3CC(=O)N4C(CCC4C3)C(=O)NC(C(=O)c5nccs5)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)CCc1ccc2c(c1)cccc2

InChI 1/C30H35N7O4S/c31-30(32)34-13-3-6-23(27(40)29-33-14-15-42-29)35-28(41)24-11-10-22-17-36(18-26(39)37(22)24)25(38)12-8-19-7-9-20-4-1-2-5-21(20)16-19/h1-2,4-5,7,9,14-16,22-24H,3,6,8,10-13,17-18H2,(H,35,41)(H4,31,32,34)/f/h31,34-35H,32H2

InChI_3D 1S/C30H35N7O4S/c31-30(32)34-13-3-6-23(27(40)29-33-14-15-42-29)35-28(41)24-11-10-22-17-36(18-26(39)37(22)24)25(38)12-8-19-7-9-20-4-1-2-5-21(20)16-19/h1-2,4-5,7,9,14-16,22-24H,3,6,8,10-13,17-18H2,(H,35,41)(H4,31,32,34)/t22-,23+,24+/m0/s1

AuxInfo 1/1/N:1,2,27,3,4,28,6,25,5,21,20,26,29,8,9,7,22,19,12,10,11,24,30,23,17,14,15,16,13,18,32,35,31,37,36,34,33,41,38,39,40,42/E:(31,32)/F:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d8;d3s5;d4s7s10;s6d7;;;s13;;;;s14;;s20;;s16s20;s21s22;s12;s17s25;;s27;s27;s15s28;s8d13;w18;s14s23s24;s17s19s22;s18;s16s30;s18s29;d14;d15;d16;d17;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s35;s35;s36;s37;/rC:-.0216,8.0176,0;.8507,7.5171,0;-.8853,7.5126,0;.8592,6.5116,0;-1.7503,6.0075,0;-1.7491,5.0027,0;-.0045,5.0088,0;7.1355,-4.0554,0;7.1342,-3.0553,0;-.8862,6.511,0;-.0132,6.0115,0;-.8762,4.5033,0;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;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;-.8704,2.5033,0;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;-.0236,8.5176,0;1.2823,7.7695,0;-1.3189,7.7616,0;1.2928,6.2627,0;-2.1839,6.2565,0;-2.1815,4.7516,0;.4299,4.7611,0;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;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;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 CHEMBL108488_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108488_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108488_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108488_s0_p0.sdf

Formula	C₃₀H₃₅N₇O₄S
MW	589.71
InChIKey	SKLKMLRTJWBZRP-AVODHGRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
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	1.02
logP	3.5193
PSA	189.82
MR	168.302
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.26904
PM7_Total_Energy_ev	-6817.98913
PM7_Electronic_Energy_ev	-78288.99713
PM7_Dipole_Debye	7.51856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.17
PM7_LUMO_Energy_ev	-1.434
PM7_COSMO_Area_square_ang	474.8
PM7_COSMO_Volue_cubic_ang	713.76
PM7_Electron_Affinity_ev	1.434
PM7_Ionization_Energy_ev	8.17
PM7_Energy_Gap_ev	6.736
PM7_Global_Hardness_ev	3.368
PM7_Global_Softness_ev	0.29691211401425177
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.842
PM7_Electrophilicity_ev	3.4232785035629454
OPENEYE_Name	(6~{R},8~{a}~{S})-~{N}-[(1~{R})-4-guanidino-1-(thiazole-2-carbonyl)butyl]-2-[3-(2-naphthyl)propanoyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES	c1ccc2cc(ccc2c1)CCC(=O)N3CC(=O)N4C(CCC4C3)C(=O)NC(C(=O)c5nccs5)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)CCc1ccc2c(c1)cccc2
InChI	1/C30H35N7O4S/c31-30(32)34-13-3-6-23(27(40)29-33-14-15-42-29)35-28(41)24-11-10-22-17-36(18-26(39)37(22)24)25(38)12-8-19-7-9-20-4-1-2-5-21(20)16-19/h1-2,4-5,7,9,14-16,22-24H,3,6,8,10-13,17-18H2,(H,35,41)(H4,31,32,34)/f/h31,34-35H,32H2
InChI_3D	1S/C30H35N7O4S/c31-30(32)34-13-3-6-23(27(40)29-33-14-15-42-29)35-28(41)24-11-10-22-17-36(18-26(39)37(22)24)25(38)12-8-19-7-9-20-4-1-2-5-21(20)16-19/h1-2,4-5,7,9,14-16,22-24H,3,6,8,10-13,17-18H2,(H,35,41)(H4,31,32,34)/t22-,23+,24+/m0/s1
AuxInfo	1/1/N:1,2,27,3,4,28,6,25,5,21,20,26,29,8,9,7,22,19,12,10,11,24,30,23,17,14,15,16,13,18,32,35,31,37,36,34,33,41,38,39,40,42/E:(31,32)/F:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d8;d3s5;d4s7s10;s6d7;;;s13;;;;s14;;s20;;s16s20;s21s22;s12;s17s25;;s27;s27;s15s28;s8d13;w18;s14s23s24;s17s19s22;s18;s16s30;s18s29;d14;d15;d16;d17;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s35;s35;s36;s37;/rC:-.0216,8.0176,0;.8507,7.5171,0;-.8853,7.5126,0;.8592,6.5116,0;-1.7503,6.0075,0;-1.7491,5.0027,0;-.0045,5.0088,0;7.1355,-4.0554,0;7.1342,-3.0553,0;-.8862,6.511,0;-.0132,6.0115,0;-.8762,4.5033,0;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;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;-.8704,2.5033,0;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;-.0236,8.5176,0;1.2823,7.7695,0;-1.3189,7.7616,0;1.2928,6.2627,0;-2.1839,6.2565,0;-2.1815,4.7516,0;.4299,4.7611,0;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;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;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	CHEMBL108488_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108488_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108488_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108488_s0_p0.sdf