CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199630_p7 (2542610)

Formula C₂₄H₃₈N₅O₆

MW 492.59

InChIKey XDPZIFKCURPXCJ-ONCAROMINA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.64

logP -0.3749

PSA 183.38

MR 131.749

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.47749

PM7_Total_Energy_ev -6157.84485

PM7_Electronic_Energy_ev -60352.49259

PM7_Dipole_Debye 18.68752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev -3.566

PM7_COSMO_Area_square_ang 495.18

PM7_COSMO_Volue_cubic_ang 613.57

PM7_Electron_Affinity_ev 3.566

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 6.501

PM7_Global_Hardness_ev 3.2505

PM7_Global_Softness_ev 0.3076449776957391

PM7_Chemical_Potential_ev -6.8165

PM7_Electronigativity_ev 6.8165

PM7_Back_Donation_Energy_ev -0.812625

PM7_Electrophilicity_ev 7.147311528995539

OPENEYE_Name [(2~{R},3~{S})-2-amino-3-hydroxy-4-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butyl]-(2-hydroxyethyl)ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(C[NH2+]CCO)N)O

Canonical_SMILES OCC[NH2+]C[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)CC(C)C)O)N

InChI 1/C24H37N5O6/c1-14(2)10-19(28-23(33)21(31)17(25)13-26-8-9-30)22(32)29-20(24(34)35-3)11-15-12-27-18-7-5-4-6-16(15)18/h4-7,12,14,17,19-21,26-27,30-31H,8-11,13,25H2,1-3H3,(H,28,33)(H,29,32)/p+1/fC24H38N5O6/h26,28-29H/q+1

InChI_3D 1S/C24H37N5O6/c1-14(2)10-19(28-23(33)21(31)17(25)13-26-8-9-30)22(32)29-20(24(34)35-3)11-15-12-27-18-7-5-4-6-16(15)18/h4-7,12,14,17,19-21,26-27,30-31H,8-11,13,25H2,1-3H3,(H,28,33)(H,29,32)/p+1/t17-,19+,20+,21+/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,3,4,17,19,16,15,5,18,23,7,6,24,8,20,22,21,9,10,11,26,29,25,27,28,33,34,30,31,32,35/E:(1,2)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s7;;;;s17;s9s16;s10;s11s15;s12s13s16;s18s21;s5s8;s24;s10s20;s9s22;s17s18;d9;d10;d11;s19;s21;s11s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s28;s29;s33;s34;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;5.268,-2.6306,0;3.0028,-1.2636,0;3.6389,-4.8401,0;-2.3931,-2.7725,0;-.9069,-4.1108,0;-3.1362,-2.1033,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.1638,-4.78,0;2.6938,1.3169,0;-.8329,-5.5231,0;2.2267,-4.914,0;2.3607,-2.5236,0;-1.65,-3.4417,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;-3.8793,-1.4342,0;1.3225,-6.1183,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-2.7277,-3.1441,0;-2.0585,-2.401,0;-.5723,-3.7393,0;-1.2415,-4.4824,0;-2.8016,-1.7318,0;-3.4708,-2.4749,0;3.2304,-3.7994,0;.2448,-5.8207,0;3.7873,-2.0602,0;4.7166,-5.1377,0;.1708,-4.4085,0;2.8483,1.7924,0;-1.322,-5.4191,0;-.6784,-5.9987,0;2.3811,-5.3896,0;1.9891,-2.189,0;-1.9846,-3.8132,0;-3.7753,-.9451,0;1.2185,-6.6074,0;-1.3154,-3.0701,0;

Duplicates CHEMBL5199630_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p7.sdf

Formula	C₂₄H₃₈N₅O₆
MW	492.59
InChIKey	XDPZIFKCURPXCJ-ONCAROMINA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.64
logP	-0.3749
PSA	183.38
MR	131.749
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.47749
PM7_Total_Energy_ev	-6157.84485
PM7_Electronic_Energy_ev	-60352.49259
PM7_Dipole_Debye	18.68752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	-3.566
PM7_COSMO_Area_square_ang	495.18
PM7_COSMO_Volue_cubic_ang	613.57
PM7_Electron_Affinity_ev	3.566
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	6.501
PM7_Global_Hardness_ev	3.2505
PM7_Global_Softness_ev	0.3076449776957391
PM7_Chemical_Potential_ev	-6.8165
PM7_Electronigativity_ev	6.8165
PM7_Back_Donation_Energy_ev	-0.812625
PM7_Electrophilicity_ev	7.147311528995539
OPENEYE_Name	[(2~{R},3~{S})-2-amino-3-hydroxy-4-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butyl]-(2-hydroxyethyl)ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(C[NH2+]CCO)N)O
Canonical_SMILES	OCC[NH2+]C[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)CC(C)C)O)N
InChI	1/C24H37N5O6/c1-14(2)10-19(28-23(33)21(31)17(25)13-26-8-9-30)22(32)29-20(24(34)35-3)11-15-12-27-18-7-5-4-6-16(15)18/h4-7,12,14,17,19-21,26-27,30-31H,8-11,13,25H2,1-3H3,(H,28,33)(H,29,32)/p+1/fC24H38N5O6/h26,28-29H/q+1
InChI_3D	1S/C24H37N5O6/c1-14(2)10-19(28-23(33)21(31)17(25)13-26-8-9-30)22(32)29-20(24(34)35-3)11-15-12-27-18-7-5-4-6-16(15)18/h4-7,12,14,17,19-21,26-27,30-31H,8-11,13,25H2,1-3H3,(H,28,33)(H,29,32)/p+1/t17-,19+,20+,21+/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,3,4,17,19,16,15,5,18,23,7,6,24,8,20,22,21,9,10,11,26,29,25,27,28,33,34,30,31,32,35/E:(1,2)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s7;;;;s17;s9s16;s10;s11s15;s12s13s16;s18s21;s5s8;s24;s10s20;s9s22;s17s18;d9;d10;d11;s19;s21;s11s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s28;s29;s33;s34;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;5.268,-2.6306,0;3.0028,-1.2636,0;3.6389,-4.8401,0;-2.3931,-2.7725,0;-.9069,-4.1108,0;-3.1362,-2.1033,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.1638,-4.78,0;2.6938,1.3169,0;-.8329,-5.5231,0;2.2267,-4.914,0;2.3607,-2.5236,0;-1.65,-3.4417,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;-3.8793,-1.4342,0;1.3225,-6.1183,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-2.7277,-3.1441,0;-2.0585,-2.401,0;-.5723,-3.7393,0;-1.2415,-4.4824,0;-2.8016,-1.7318,0;-3.4708,-2.4749,0;3.2304,-3.7994,0;.2448,-5.8207,0;3.7873,-2.0602,0;4.7166,-5.1377,0;.1708,-4.4085,0;2.8483,1.7924,0;-1.322,-5.4191,0;-.6784,-5.9987,0;2.3811,-5.3896,0;1.9891,-2.189,0;-1.9846,-3.8132,0;-3.7753,-.9451,0;1.2185,-6.6074,0;-1.3154,-3.0701,0;
Duplicates	CHEMBL5199630_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p7.sdf