CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102295_p0 (2442)

Formula C₂₄H₃₇N₅O₅S

MW 507.65

InChIKey SWMJHZDPPZYMMV-CXAAHDPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.99

logP 2.1565

PSA 206.65

MR 139.042

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.9898

PM7_Total_Energy_ev -6033.12929

PM7_Electronic_Energy_ev -62117.53404

PM7_Dipole_Debye 7.88995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 477.71

PM7_COSMO_Volue_cubic_ang 636.68

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 2.553255185621685

OPENEYE_Name (2~{S})-5-amino-2-[[(3~{S})-2-[(2~{S})-2-[[(2~{R})-2-amino-3-sulfanyl-propyl]amino]-3,3-dimethyl-butanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carbonyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc2c(c1)CC(N(C2)C(=O)C(C(C)(C)C)NCC(CS)N)C(=O)NC(C(=O)O)CCC(=O)N

Canonical_SMILES SC[C@@H](CN[C@@H](C(C)(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)N)N

InChI 1/C24H37N5O5S/c1-24(2,3)20(27-11-16(25)13-35)22(32)29-12-15-7-5-4-6-14(15)10-18(29)21(31)28-17(23(33)34)8-9-19(26)30/h4-7,16-18,20,27,35H,8-13,25H2,1-3H3,(H2,26,30)(H,28,31)(H,33,34)/f/h28,33H,26H2

InChI_3D 1S/C24H37N5O5S/c1-24(2,3)20(27-11-16(25)13-35)22(32)29-12-15-7-5-4-6-14(15)10-18(29)21(31)28-17(23(33)34)8-9-19(26)30/h4-7,16-18,20,27,35H,8-13,25H2,1-3H3,(H2,26,30)(H,28,31)(H,33,34)/t16-,17+,18+,20-/m1/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,18,17,11,19,12,20,5,6,23,22,13,9,21,7,8,10,24,27,26,29,28,25,32,30,31,33,34,35/E:(1,2,3)(33,34)/F:14,15,16,1,2,3,4,18,17,11,19,12,20,5,6,23,22,13,9,21,7,8,10,24,27,26,29,28,25,32,30,31,34,33,35/E:(1,2,3)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5;s6;s7s11;;;;s9;s17;;;s8;s10s18;s19s20;s14s15s16s21;s8s12s13;s9;s23;s7s22;s19s21;d7;d8;d9;d10;s10;s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s27;s27;s28;s29;s34;s35;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.4662,.1613,0;5.005,1.8683,0;7.5719,-2.5866,0;4.4113,-2.4839,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.021,4.8683,0;6.0156,3.8629,0;4.0157,3.8736,0;6.634,-2.2397,0;5.6961,-1.8929,0;6.5057,1.9943,0;7.4964,.2569,0;5.0103,2.8683,0;4.7581,-1.546,0;7.0011,1.1256,0;5.0157,3.8683,0;3.4848,1.0014,0;7.7405,-3.5723,0;7.8697,1.621,0;5.105,-.6081,0;6.0103,2.863,0;4.8131,1.0992,0;5.8683,1.3637,0;8.3412,-1.9478,0;5.0501,-3.2533,0;3.4256,-2.6525,0;7.9918,-.6118,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;4.521,4.8709,0;5.521,4.8656,0;5.0237,5.3683,0;6.0183,4.3629,0;6.013,3.3629,0;6.5156,3.8603,0;4.013,3.3736,0;4.0183,4.3736,0;3.5157,3.8763,0;6.8074,-1.7708,0;6.4605,-2.7087,0;5.5226,-2.3618,0;5.8695,-1.4239,0;6.94,2.242,0;6.0713,1.7466,0;7.9308,.5046,0;7.0621,.0092,0;4.5103,2.871,0;4.2892,-1.3726,0;6.5667,.8779,0;7.3558,-3.8917,0;8.2094,-3.7457,0;7.8724,2.121,0;8.3014,1.3687,0;5.5979,-.5238,0;6.2626,3.2946,0;3.1062,-2.2678,0;8.4918,-.6144,0;

Duplicates CHEMBL102295_p0;CHEMBL312598_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102295_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102295_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102295_p0.sdf

Formula	C₂₄H₃₇N₅O₅S
MW	507.65
InChIKey	SWMJHZDPPZYMMV-CXAAHDPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.99
logP	2.1565
PSA	206.65
MR	139.042
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.9898
PM7_Total_Energy_ev	-6033.12929
PM7_Electronic_Energy_ev	-62117.53404
PM7_Dipole_Debye	7.88995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	477.71
PM7_COSMO_Volue_cubic_ang	636.68
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	2.553255185621685
OPENEYE_Name	(2~{S})-5-amino-2-[[(3~{S})-2-[(2~{S})-2-[[(2~{R})-2-amino-3-sulfanyl-propyl]amino]-3,3-dimethyl-butanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carbonyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc2c(c1)CC(N(C2)C(=O)C(C(C)(C)C)NCC(CS)N)C(=O)NC(C(=O)O)CCC(=O)N
Canonical_SMILES	SC[C@@H](CN[C@@H](C(C)(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)N)N
InChI	1/C24H37N5O5S/c1-24(2,3)20(27-11-16(25)13-35)22(32)29-12-15-7-5-4-6-14(15)10-18(29)21(31)28-17(23(33)34)8-9-19(26)30/h4-7,16-18,20,27,35H,8-13,25H2,1-3H3,(H2,26,30)(H,28,31)(H,33,34)/f/h28,33H,26H2
InChI_3D	1S/C24H37N5O5S/c1-24(2,3)20(27-11-16(25)13-35)22(32)29-12-15-7-5-4-6-14(15)10-18(29)21(31)28-17(23(33)34)8-9-19(26)30/h4-7,16-18,20,27,35H,8-13,25H2,1-3H3,(H2,26,30)(H,28,31)(H,33,34)/t16-,17+,18+,20-/m1/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,18,17,11,19,12,20,5,6,23,22,13,9,21,7,8,10,24,27,26,29,28,25,32,30,31,33,34,35/E:(1,2,3)(33,34)/F:14,15,16,1,2,3,4,18,17,11,19,12,20,5,6,23,22,13,9,21,7,8,10,24,27,26,29,28,25,32,30,31,34,33,35/E:(1,2,3)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5;s6;s7s11;;;;s9;s17;;;s8;s10s18;s19s20;s14s15s16s21;s8s12s13;s9;s23;s7s22;s19s21;d7;d8;d9;d10;s10;s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s27;s27;s28;s29;s34;s35;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.4662,.1613,0;5.005,1.8683,0;7.5719,-2.5866,0;4.4113,-2.4839,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.021,4.8683,0;6.0156,3.8629,0;4.0157,3.8736,0;6.634,-2.2397,0;5.6961,-1.8929,0;6.5057,1.9943,0;7.4964,.2569,0;5.0103,2.8683,0;4.7581,-1.546,0;7.0011,1.1256,0;5.0157,3.8683,0;3.4848,1.0014,0;7.7405,-3.5723,0;7.8697,1.621,0;5.105,-.6081,0;6.0103,2.863,0;4.8131,1.0992,0;5.8683,1.3637,0;8.3412,-1.9478,0;5.0501,-3.2533,0;3.4256,-2.6525,0;7.9918,-.6118,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;4.521,4.8709,0;5.521,4.8656,0;5.0237,5.3683,0;6.0183,4.3629,0;6.013,3.3629,0;6.5156,3.8603,0;4.013,3.3736,0;4.0183,4.3736,0;3.5157,3.8763,0;6.8074,-1.7708,0;6.4605,-2.7087,0;5.5226,-2.3618,0;5.8695,-1.4239,0;6.94,2.242,0;6.0713,1.7466,0;7.9308,.5046,0;7.0621,.0092,0;4.5103,2.871,0;4.2892,-1.3726,0;6.5667,.8779,0;7.3558,-3.8917,0;8.2094,-3.7457,0;7.8724,2.121,0;8.3014,1.3687,0;5.5979,-.5238,0;6.2626,3.2946,0;3.1062,-2.2678,0;8.4918,-.6144,0;
Duplicates	CHEMBL102295_p0;CHEMBL312598_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102295_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102295_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102295_p0.sdf