CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102295_p7 (2443)

Formula C₂₄H₃₇N₅O₅S

MW 507.65

InChIKey SWMJHZDPPZYMMV-SLSKDPHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 74

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 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.28

logP 0.7394

PSA 211.23

MR 140.3

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.87486

PM7_Total_Energy_ev -6031.14695

PM7_Electronic_Energy_ev -62624.48272

PM7_Dipole_Debye 24.32761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.111

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 465.34

PM7_COSMO_Volue_cubic_ang 622.3

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 8.111

PM7_Energy_Gap_ev 6.785

PM7_Global_Hardness_ev 3.3925

PM7_Global_Softness_ev 0.2947678703021371

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -0.848125

PM7_Electrophilicity_ev 3.2813916359616804

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

SMILES c1ccc2c(c1)CC(N(C2)C(=O)C(C(C)(C)C)[NH2+]CC(CS)N)C(=O)NC(C(=O)[O-])CCC(=O)N

Canonical_SMILES SC[C@@H](C[NH2+][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/h27-28H,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)/p+1/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:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s29;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;5.2055,.2877,0;5.005,1.8683,0;9.787,.1926,0;6.9985,-1.2988,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.8776,3.0904,0;5.5096,2.7317,0;7.2363,1.7224,0;8.8014,.024,0;7.8157,-.1445,0;4.8591,-.363,0;3.8499,-2.0897,0;5.8683,1.3637,0;6.83,-.3131,0;4.3545,-1.2263,0;6.3729,2.227,0;3.4848,1.0014,0;10.1339,1.1305,0;5.2178,-1.731,0;5.8443,-.4817,0;5.3637,.5003,0;5.5523,1.2256,0;5.0103,2.8683,0;10.4259,-.5768,0;7.9365,-1.6457,0;6.2292,-1.9376,0;3.3453,-2.953,0;-.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;7.3092,2.8381,0;6.4459,3.3427,0;7.1299,3.5221,0;5.7619,3.1633,0;5.2573,2.3,0;5.0779,2.984,0;6.984,1.2908,0;7.4886,2.1541,0;7.668,1.4701,0;8.7171,.5169,0;8.8856,-.4688,0;7.7314,.3483,0;7.8999,-.6374,0;4.4274,-.1107,0;5.2908,-.6153,0;4.2816,-2.342,0;3.4182,-1.8374,0;6.3,1.1114,0;6.7457,.1797,0;3.9228,-.974,0;9.8145,1.5152,0;10.6268,1.2148,0;5.6522,-1.4833,0;5.2152,-2.231,0;5.6709,-.9506,0;4.9321,.7527,0;3.593,-3.3874,0;5.7954,.248,0;

Duplicates CHEMBL102295_p7;CHEMBL312598_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102295_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102295_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102295_p7.sdf

Formula	C₂₄H₃₇N₅O₅S
MW	507.65
InChIKey	SWMJHZDPPZYMMV-SLSKDPHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	74
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	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.28
logP	0.7394
PSA	211.23
MR	140.3
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.87486
PM7_Total_Energy_ev	-6031.14695
PM7_Electronic_Energy_ev	-62624.48272
PM7_Dipole_Debye	24.32761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.111
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	465.34
PM7_COSMO_Volue_cubic_ang	622.3
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	8.111
PM7_Energy_Gap_ev	6.785
PM7_Global_Hardness_ev	3.3925
PM7_Global_Softness_ev	0.2947678703021371
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-0.848125
PM7_Electrophilicity_ev	3.2813916359616804
OPENEYE_Name	(2~{S})-5-amino-2-[[(3~{S})-2-[(2~{S})-2-[[(2~{R})-2-amino-3-sulfanyl-propyl]ammonio]-3,3-dimethyl-butanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carbonyl]amino]-5-oxo-pentanoate
SMILES	c1ccc2c(c1)CC(N(C2)C(=O)C(C(C)(C)C)[NH2+]CC(CS)N)C(=O)NC(C(=O)[O-])CCC(=O)N
Canonical_SMILES	SC[C@@H](C[NH2+][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/h27-28H,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)/p+1/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:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s29;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;5.2055,.2877,0;5.005,1.8683,0;9.787,.1926,0;6.9985,-1.2988,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.8776,3.0904,0;5.5096,2.7317,0;7.2363,1.7224,0;8.8014,.024,0;7.8157,-.1445,0;4.8591,-.363,0;3.8499,-2.0897,0;5.8683,1.3637,0;6.83,-.3131,0;4.3545,-1.2263,0;6.3729,2.227,0;3.4848,1.0014,0;10.1339,1.1305,0;5.2178,-1.731,0;5.8443,-.4817,0;5.3637,.5003,0;5.5523,1.2256,0;5.0103,2.8683,0;10.4259,-.5768,0;7.9365,-1.6457,0;6.2292,-1.9376,0;3.3453,-2.953,0;-.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;7.3092,2.8381,0;6.4459,3.3427,0;7.1299,3.5221,0;5.7619,3.1633,0;5.2573,2.3,0;5.0779,2.984,0;6.984,1.2908,0;7.4886,2.1541,0;7.668,1.4701,0;8.7171,.5169,0;8.8856,-.4688,0;7.7314,.3483,0;7.8999,-.6374,0;4.4274,-.1107,0;5.2908,-.6153,0;4.2816,-2.342,0;3.4182,-1.8374,0;6.3,1.1114,0;6.7457,.1797,0;3.9228,-.974,0;9.8145,1.5152,0;10.6268,1.2148,0;5.6522,-1.4833,0;5.2152,-2.231,0;5.6709,-.9506,0;4.9321,.7527,0;3.593,-3.3874,0;5.7954,.248,0;
Duplicates	CHEMBL102295_p7;CHEMBL312598_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102295_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102295_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102295_p7.sdf