CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187140_p0 (2529033)

Formula C₂₅H₃₁N₅O₂

MW 433.55

InChIKey MEVVUPMKXFUAFJ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.6681

PSA 95.06

MR 123.767

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.56217

PM7_Total_Energy_ev -5008.57208

PM7_Electronic_Energy_ev -46405.86921

PM7_Dipole_Debye 9.94848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 456.77

PM7_COSMO_Volue_cubic_ang 571.72

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 2.420329600044688

OPENEYE_Name (2~{S})-~{N}-[(1~{R})-2-[4-(aminomethyl)triazol-1-yl]-1-[4-(cyclobutylmethoxy)phenyl]ethyl]-2-phenyl-propanamide

SMILES c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC3CCC3)Cn4cc(nn4)CN)C

Canonical_SMILES NCc1nnn(c1)C[C@@H](c1ccc(cc1)OCC1CCC1)NC(=O)[C@H](c1ccccc1)C

InChI 1/C25H31N5O2/c1-18(20-8-3-2-4-9-20)25(31)27-24(16-30-15-22(14-26)28-29-30)21-10-12-23(13-11-21)32-17-19-6-5-7-19/h2-4,8-13,15,18-19,24H,5-7,14,16-17,26H2,1H3,(H,27,31)/f/h27H

InChI_3D 1S/C25H31N5O2/c1-18(20-8-3-2-4-9-20)25(31)27-24(16-30-15-22(14-26)28-29-30)21-10-12-23(13-11-21)32-17-19-6-5-7-19/h2-4,8-13,15,18-19,24H,5-7,14,16-17,26H2,1H3,(H,27,31)/t18-,24-/m0/s1

AuxInfo 1/1/N:20,1,2,3,16,17,18,4,5,6,7,8,9,21,10,23,22,24,19,11,12,14,13,25,15,29,30,26,27,28,31,32/E:(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;s16;s16;s17s18;;s14;s19;;s11s15s20;s12s23;s14;d26;s10s23s27;s21;s15s25;d15;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s29;s30;/rC:-5.456,2.4652,0;-4.9598,3.3335,0;-4.9571,1.5985,0;-3.9546,3.335,0;-3.9519,1.6,0;1.6672,5.5896,0;-.0678,5.587,0;1.6656,6.5948,0;-.0694,6.5922,0;;-3.4456,2.4683,0;.8004,5.0908,0;.7973,7.1012,0;.3065,-.9518,0;-.6956,2.4725,0;3.5392,10.8464,0;2.674,10.3451,0;4.0405,9.9812,0;3.1753,9.4798,0;-1.694,1.471,0;-.2823,-1.76,0;1.6611,8.6025,0;.8046,2.3408,0;-1.6956,2.471,0;.8031,3.3408,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-.1969,3.3393,0;-.1943,1.6072,0;.7958,8.1012,0;-5.956,2.4644,0;-5.2111,3.7657,0;-5.2071,1.1654,0;-3.7065,3.7691,0;-3.7026,1.1666,0;2.1002,5.3397,0;-.5001,5.3357,0;2.099,6.8442,0;-.5035,6.8402,0;-.4756,.1543,0;3.9719,11.0971,0;3.2886,11.279,0;2.4233,10.7777,0;2.2413,10.0944,0;4.2912,9.5485,0;4.4732,10.2318,0;3.4259,9.0472,0;-1.194,1.4717,0;-2.194,1.4702,0;-1.6933,.971,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.4104,9.0351,0;1.9117,8.1699,0;1.3046,2.3416,0;.3046,2.34,0;-1.6963,2.971,0;1.3031,3.3416,0;-.6684,-3.0253,0;-1.3684,-2.5154,0;-.4476,3.7719,0;

Duplicates CHEMBL5187140_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187140_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187140_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187140_p0.sdf

Formula	C₂₅H₃₁N₅O₂
MW	433.55
InChIKey	MEVVUPMKXFUAFJ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.6681
PSA	95.06
MR	123.767
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.56217
PM7_Total_Energy_ev	-5008.57208
PM7_Electronic_Energy_ev	-46405.86921
PM7_Dipole_Debye	9.94848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	456.77
PM7_COSMO_Volue_cubic_ang	571.72
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	2.420329600044688
OPENEYE_Name	(2~{S})-~{N}-[(1~{R})-2-[4-(aminomethyl)triazol-1-yl]-1-[4-(cyclobutylmethoxy)phenyl]ethyl]-2-phenyl-propanamide
SMILES	c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC3CCC3)Cn4cc(nn4)CN)C
Canonical_SMILES	NCc1nnn(c1)C[C@@H](c1ccc(cc1)OCC1CCC1)NC(=O)[C@H](c1ccccc1)C
InChI	1/C25H31N5O2/c1-18(20-8-3-2-4-9-20)25(31)27-24(16-30-15-22(14-26)28-29-30)21-10-12-23(13-11-21)32-17-19-6-5-7-19/h2-4,8-13,15,18-19,24H,5-7,14,16-17,26H2,1H3,(H,27,31)/f/h27H
InChI_3D	1S/C25H31N5O2/c1-18(20-8-3-2-4-9-20)25(31)27-24(16-30-15-22(14-26)28-29-30)21-10-12-23(13-11-21)32-17-19-6-5-7-19/h2-4,8-13,15,18-19,24H,5-7,14,16-17,26H2,1H3,(H,27,31)/t18-,24-/m0/s1
AuxInfo	1/1/N:20,1,2,3,16,17,18,4,5,6,7,8,9,21,10,23,22,24,19,11,12,14,13,25,15,29,30,26,27,28,31,32/E:(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;s16;s16;s17s18;;s14;s19;;s11s15s20;s12s23;s14;d26;s10s23s27;s21;s15s25;d15;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s29;s30;/rC:-5.456,2.4652,0;-4.9598,3.3335,0;-4.9571,1.5985,0;-3.9546,3.335,0;-3.9519,1.6,0;1.6672,5.5896,0;-.0678,5.587,0;1.6656,6.5948,0;-.0694,6.5922,0;;-3.4456,2.4683,0;.8004,5.0908,0;.7973,7.1012,0;.3065,-.9518,0;-.6956,2.4725,0;3.5392,10.8464,0;2.674,10.3451,0;4.0405,9.9812,0;3.1753,9.4798,0;-1.694,1.471,0;-.2823,-1.76,0;1.6611,8.6025,0;.8046,2.3408,0;-1.6956,2.471,0;.8031,3.3408,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-.1969,3.3393,0;-.1943,1.6072,0;.7958,8.1012,0;-5.956,2.4644,0;-5.2111,3.7657,0;-5.2071,1.1654,0;-3.7065,3.7691,0;-3.7026,1.1666,0;2.1002,5.3397,0;-.5001,5.3357,0;2.099,6.8442,0;-.5035,6.8402,0;-.4756,.1543,0;3.9719,11.0971,0;3.2886,11.279,0;2.4233,10.7777,0;2.2413,10.0944,0;4.2912,9.5485,0;4.4732,10.2318,0;3.4259,9.0472,0;-1.194,1.4717,0;-2.194,1.4702,0;-1.6933,.971,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.4104,9.0351,0;1.9117,8.1699,0;1.3046,2.3416,0;.3046,2.34,0;-1.6963,2.971,0;1.3031,3.3416,0;-.6684,-3.0253,0;-1.3684,-2.5154,0;-.4476,3.7719,0;
Duplicates	CHEMBL5187140_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187140_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187140_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187140_p0.sdf