CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196821_s0_p0_t0 (2539655)

Formula C₂₄H₃₁N₅O₂

MW 421.54

InChIKey KOUGGXCEOBMYMS-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 4.8235

PSA 95.69

MR 121.837

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.22189

PM7_Total_Energy_ev -4885.6621

PM7_Electronic_Energy_ev -45253.00095

PM7_Dipole_Debye 2.72325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 437.18

PM7_COSMO_Volue_cubic_ang 554.37

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 2.9610796162471966

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-(1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)-1-[4-[(2~{R})-2-methylpentoxy]phenyl]ethyl]-2-phenyl-propanamide

SMILES c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC(C)CCC)Cc3[n-]n[nH+]n3)C

Canonical_SMILES CCC[C@H](COc1ccc(cc1)[C@H](Cc1[nH]n[nH]n1)NC(=O)[C@H](c1ccccc1)C)C

InChI 1/C24H31N5O2/c1-4-8-17(2)16-31-21-13-11-20(12-14-21)22(15-23-26-28-29-27-23)25-24(30)18(3)19-9-6-5-7-10-19/h5-7,9-14,17-18,22H,4,8,15-16H2,1-3H3,(H2,25,26,27,28,29,30)/f/h25,28H

InChI_3D 1S/C24H32N5O2/c1-4-8-17(2)16-31-21-13-11-20(12-14-21)22(15-23-26-28-29-27-23)25-24(30)18(3)19-9-6-5-7-10-19/h5-7,9-14,17-18,22,28H,4,8,15-16H2,1-3H3,(H,25,30)(H,26,27,29)/t17-,18+,22+/m1/s1

AuxInfo 1/6/N:15,17,16,19,1,2,3,20,4,5,6,7,8,9,18,21,24,22,10,11,12,23,13,14,29,25,26,27,28,30,31/E:(6,7)(9,10)(11,12)(13,14)(26,27)(28,29)/F:15,17,16,19,1,2,3,20,4,5,6,7,8,9,18,21,24,22,10,11,12,23,13,14,29,26,25,28,27,30,31/E:(6,7)(9,10)(11,12)(13,14)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s13;s15;s19;;s10s14s16;s11s18;s17s20s21;s13;d13;s25;s26d27;s14s23;d14;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;s29;/rC:-3.0106,-5.6049,0;-2.0319,-5.3994,0;-3.6822,-4.864,0;-1.7217,-4.4432,0;-3.372,-3.9078,0;-4.3079,.4856,0;-3.7725,2.1359,0;-5.264,.7958,0;-4.7286,2.4462,0;-2.3902,-3.6926,0;-3.567,1.1573,0;-5.4792,1.7777,0;;-1.5415,-1.0768,0;-10.1447,-1.261,0;-.8989,-2.3366,0;-7.2467,.0045,0;-.9512,.3086,0;-9.4018,-.5915,0;-8.659,.0779,0;-7.1733,1.4168,0;-1.8501,-2.028,0;-1.9024,.6172,0;-7.9161,.7474,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-2.211,-.334,0;-.5635,-.8685,0;-6.4304,2.0863,0;-3.1649,-6.0805,0;-1.6977,-5.7713,0;-4.1711,-4.9688,0;-1.2324,-4.3405,0;-3.7078,-3.5374,0;-4.203,-.0032,0;-3.4006,2.4701,0;-5.6345,.46,0;-4.8313,2.9355,0;-9.81,-1.6324,0;-10.4794,-.8896,0;-10.5161,-1.5957,0;-1.0532,-2.8122,0;-.7446,-1.861,0;-.4233,-2.4909,0;-6.8753,.3392,0;-7.6181,-.3302,0;-6.912,-.3669,0;-1.1055,-.167,0;-.7969,.7842,0;-9.7366,-.2201,0;-9.0671,-.963,0;-8.9937,.4493,0;-8.3243,-.2935,0;-7.508,1.7882,0;-6.8386,1.0454,0;-2.3257,-1.8737,0;-1.7481,1.0928,0;-8.2509,1.1188,0;2.0955,.1538,0;-2.7,-.4382,0;

Duplicates CHEMBL5196821_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196821_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196821_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196821_s0_p0_t0.sdf

Formula	C₂₄H₃₁N₅O₂
MW	421.54
InChIKey	KOUGGXCEOBMYMS-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	4.8235
PSA	95.69
MR	121.837
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.22189
PM7_Total_Energy_ev	-4885.6621
PM7_Electronic_Energy_ev	-45253.00095
PM7_Dipole_Debye	2.72325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	437.18
PM7_COSMO_Volue_cubic_ang	554.37
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	2.9610796162471966
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-(1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)-1-[4-[(2~{R})-2-methylpentoxy]phenyl]ethyl]-2-phenyl-propanamide
SMILES	c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC(C)CCC)Cc3[n-]n[nH+]n3)C
Canonical_SMILES	CCC[C@H](COc1ccc(cc1)[C@H](Cc1[nH]n[nH]n1)NC(=O)[C@H](c1ccccc1)C)C
InChI	1/C24H31N5O2/c1-4-8-17(2)16-31-21-13-11-20(12-14-21)22(15-23-26-28-29-27-23)25-24(30)18(3)19-9-6-5-7-10-19/h5-7,9-14,17-18,22H,4,8,15-16H2,1-3H3,(H2,25,26,27,28,29,30)/f/h25,28H
InChI_3D	1S/C24H32N5O2/c1-4-8-17(2)16-31-21-13-11-20(12-14-21)22(15-23-26-28-29-27-23)25-24(30)18(3)19-9-6-5-7-10-19/h5-7,9-14,17-18,22,28H,4,8,15-16H2,1-3H3,(H,25,30)(H,26,27,29)/t17-,18+,22+/m1/s1
AuxInfo	1/6/N:15,17,16,19,1,2,3,20,4,5,6,7,8,9,18,21,24,22,10,11,12,23,13,14,29,25,26,27,28,30,31/E:(6,7)(9,10)(11,12)(13,14)(26,27)(28,29)/F:15,17,16,19,1,2,3,20,4,5,6,7,8,9,18,21,24,22,10,11,12,23,13,14,29,26,25,28,27,30,31/E:(6,7)(9,10)(11,12)(13,14)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s13;s15;s19;;s10s14s16;s11s18;s17s20s21;s13;d13;s25;s26d27;s14s23;d14;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;s29;/rC:-3.0106,-5.6049,0;-2.0319,-5.3994,0;-3.6822,-4.864,0;-1.7217,-4.4432,0;-3.372,-3.9078,0;-4.3079,.4856,0;-3.7725,2.1359,0;-5.264,.7958,0;-4.7286,2.4462,0;-2.3902,-3.6926,0;-3.567,1.1573,0;-5.4792,1.7777,0;;-1.5415,-1.0768,0;-10.1447,-1.261,0;-.8989,-2.3366,0;-7.2467,.0045,0;-.9512,.3086,0;-9.4018,-.5915,0;-8.659,.0779,0;-7.1733,1.4168,0;-1.8501,-2.028,0;-1.9024,.6172,0;-7.9161,.7474,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-2.211,-.334,0;-.5635,-.8685,0;-6.4304,2.0863,0;-3.1649,-6.0805,0;-1.6977,-5.7713,0;-4.1711,-4.9688,0;-1.2324,-4.3405,0;-3.7078,-3.5374,0;-4.203,-.0032,0;-3.4006,2.4701,0;-5.6345,.46,0;-4.8313,2.9355,0;-9.81,-1.6324,0;-10.4794,-.8896,0;-10.5161,-1.5957,0;-1.0532,-2.8122,0;-.7446,-1.861,0;-.4233,-2.4909,0;-6.8753,.3392,0;-7.6181,-.3302,0;-6.912,-.3669,0;-1.1055,-.167,0;-.7969,.7842,0;-9.7366,-.2201,0;-9.0671,-.963,0;-8.9937,.4493,0;-8.3243,-.2935,0;-7.508,1.7882,0;-6.8386,1.0454,0;-2.3257,-1.8737,0;-1.7481,1.0928,0;-8.2509,1.1188,0;2.0955,.1538,0;-2.7,-.4382,0;
Duplicates	CHEMBL5196821_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196821_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196821_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196821_s0_p0_t0.sdf