CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103619_s0_t1 (3730)

Formula C₂₅H₂₇N₅O₃

MW 445.52

InChIKey CKYFDMJODMIUGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.86708

PSA 105.62

MR 131.388

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.43686

PM7_Total_Energy_ev -5250.0076

PM7_Electronic_Energy_ev -50583.39962

PM7_Dipole_Debye 7.92683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 416.02

PM7_COSMO_Volue_cubic_ang 545.1

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 2.4893167136631633

OPENEYE_Name (2~{S})-2-[4-[(3~{S})-3-(2,5-dihydroxypyrrol-1-yl)-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)n4c(ccc4O)O

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](n1c(O)ccc1O)c1ccccc1

InChI 1/C25H27N5O3/c1-18-20(8-5-11-27-18)22(17-26)28-12-14-29(15-13-28)25(33)16-21(19-6-3-2-4-7-19)30-23(31)9-10-24(30)32/h2-11,21-22,31-32H,12-16H2,1H3

InChI_3D 1S/C25H27N5O3/c1-18-20(8-5-11-27-18)22(17-26)28-12-14-29(15-13-28)25(33)16-21(19-6-3-2-4-7-19)30-23(31)9-10-24(30)32/h2-11,21-22,31-32H,12-16H2,1H3/t21-,22+/m0/s1

AuxInfo 1/0/N:22,2,3,4,5,6,7,8,16,17,9,20,21,18,19,23,1,12,10,11,25,24,13,14,15,26,27,30,29,28,31,32,33/E:(3,4)(6,7)(9,10)(12,13)(14,15)(23,24)(31,32)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;d13;d14s16;;;s18;s19;s12;s15;s1s11;s10s23;t1;d9s12;s13s14s25;s15s18s19;s20s21s24;s13;s14;d15;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s25;s31;s32;/rC:1.2315,-.8691,0;2.0885,-4.3844,0;2.5873,-3.5176,0;2.5847,-5.2526,0;-.8675,.4975,0;3.5925,-3.5191,0;3.5899,-5.2541,0;;-.8675,1.5027,0;4.0989,-4.3873,0;.8675,.4975,0;.8675,1.5027,0;8.1873,-5.2014,0;8.1921,-3.5816,0;5.8518,-2.3898,0;9.14,-4.8978,0;9.143,-3.8963,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;.7303,-1.7344,0;0,2.0104,0;7.5989,-4.3924,0;4.3375,-1.5126,0;2.5981,-.505,0;7.8758,-6.1517,0;7.8873,-2.6292,0;6.7185,-1.8911,0;1.5885,-4.3837,0;2.3373,-3.0846,0;2.3335,-5.6849,0;-1.3001,.2469,0;3.8418,-3.0857,0;3.838,-5.6882,0;0,-.5,0;-1.3012,1.7514,0;9.5432,-5.1934,0;9.5487,-3.6041,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.3503,-3.3906,0;5.3503,-3.3891,0;1.9834,.4289,0;5.8482,-4.8898,0;8.2094,-6.5241,0;8.2235,-2.2591,0;

Duplicates CHEMBL103619_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103619_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103619_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103619_s0_t1.sdf

Formula	C₂₅H₂₇N₅O₃
MW	445.52
InChIKey	CKYFDMJODMIUGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.86708
PSA	105.62
MR	131.388
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.43686
PM7_Total_Energy_ev	-5250.0076
PM7_Electronic_Energy_ev	-50583.39962
PM7_Dipole_Debye	7.92683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	416.02
PM7_COSMO_Volue_cubic_ang	545.1
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	2.4893167136631633
OPENEYE_Name	(2~{S})-2-[4-[(3~{S})-3-(2,5-dihydroxypyrrol-1-yl)-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)n4c(ccc4O)O
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](n1c(O)ccc1O)c1ccccc1
InChI	1/C25H27N5O3/c1-18-20(8-5-11-27-18)22(17-26)28-12-14-29(15-13-28)25(33)16-21(19-6-3-2-4-7-19)30-23(31)9-10-24(30)32/h2-11,21-22,31-32H,12-16H2,1H3
InChI_3D	1S/C25H27N5O3/c1-18-20(8-5-11-27-18)22(17-26)28-12-14-29(15-13-28)25(33)16-21(19-6-3-2-4-7-19)30-23(31)9-10-24(30)32/h2-11,21-22,31-32H,12-16H2,1H3/t21-,22+/m0/s1
AuxInfo	1/0/N:22,2,3,4,5,6,7,8,16,17,9,20,21,18,19,23,1,12,10,11,25,24,13,14,15,26,27,30,29,28,31,32,33/E:(3,4)(6,7)(9,10)(12,13)(14,15)(23,24)(31,32)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;d13;d14s16;;;s18;s19;s12;s15;s1s11;s10s23;t1;d9s12;s13s14s25;s15s18s19;s20s21s24;s13;s14;d15;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s25;s31;s32;/rC:1.2315,-.8691,0;2.0885,-4.3844,0;2.5873,-3.5176,0;2.5847,-5.2526,0;-.8675,.4975,0;3.5925,-3.5191,0;3.5899,-5.2541,0;;-.8675,1.5027,0;4.0989,-4.3873,0;.8675,.4975,0;.8675,1.5027,0;8.1873,-5.2014,0;8.1921,-3.5816,0;5.8518,-2.3898,0;9.14,-4.8978,0;9.143,-3.8963,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;.7303,-1.7344,0;0,2.0104,0;7.5989,-4.3924,0;4.3375,-1.5126,0;2.5981,-.505,0;7.8758,-6.1517,0;7.8873,-2.6292,0;6.7185,-1.8911,0;1.5885,-4.3837,0;2.3373,-3.0846,0;2.3335,-5.6849,0;-1.3001,.2469,0;3.8418,-3.0857,0;3.838,-5.6882,0;0,-.5,0;-1.3012,1.7514,0;9.5432,-5.1934,0;9.5487,-3.6041,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.3503,-3.3906,0;5.3503,-3.3891,0;1.9834,.4289,0;5.8482,-4.8898,0;8.2094,-6.5241,0;8.2235,-2.2591,0;
Duplicates	CHEMBL103619_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103619_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103619_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103619_s0_t1.sdf