CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102107_p0 (2272)

Formula C₂₅H₂₇N₅O

MW 413.52

InChIKey ZFIIDVFVNVOHRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.10758

PSA 73.95

MR 123.492

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.77083

PM7_Total_Energy_ev -4659.79569

PM7_Electronic_Energy_ev -44235.45714

PM7_Dipole_Debye 7.92894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 396.15

PM7_COSMO_Volue_cubic_ang 539.56

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 3.280602364475202

OPENEYE_Name 4-[[5-[2-[[(3~{S})-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2cncc2CCNC3C(=O)N(CC3)CCc4ccccc4

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CCN[C@H]1CCN(C1=O)CCc1ccccc1

InChI 1/C25H27N5O/c26-16-21-6-8-22(9-7-21)18-30-19-27-17-23(30)10-13-28-24-12-15-29(25(24)31)14-11-20-4-2-1-3-5-20/h1-9,17,19,24,28H,10-15,18H2

InChI_3D 1S/C25H27N5O/c26-16-21-6-8-22(9-7-21)18-30-19-27-17-23(30)10-13-28-24-12-15-29(25(24)31)14-11-20-4-2-1-3-5-20/h1-9,17,19,24,28H,10-15,18H2/t24-/m0/s1

AuxInfo 1/0/N:2,3,4,7,8,5,6,9,10,23,21,18,25,24,19,1,11,22,12,14,13,15,16,20,17,26,27,30,29,28,31/E:(2,3)(4,5)(6,7)(8,9)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;d7s8;s9d10;d11;;;s18;s17s18;s14;s15;s16;s21;s23;t1;s11d12;s12s16s22;s17s19s24;s20s25;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:.493,6.553,0;-10.0471,-2.7535,0;-10.1573,-1.7595,0;-9.1335,-3.1603,0;1.3628,5.0568,0;-.3722,5.0542,0;-9.3457,-1.1664,0;-8.322,-2.5672,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;-8.4239,-1.5673,0;.4976,3.5426,0;-.3065,.9519,0;-5.0489,-.1018,0;-5.0498,1.5159,0;-6.0027,1.2075,0;-4.4601,.7064,0;-7.6165,-.9772,0;.4992,2.5426,0;-1.2577,1.2606,0;-6.8092,-.3872,0;-2.2089,1.5692,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-6.0018,.2029,0;-3.16,1.8779,0;-4.7383,-1.0523,0;-10.4508,-3.0485,0;-10.6149,-1.5581,0;-9.0806,-3.6575,0;1.7951,5.3081,0;-.8052,5.3041,0;-9.4008,-.6695,0;-7.8652,-2.7707,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.253,1.9727,0;-4.6169,1.7661,0;-6.4999,1.1551,0;-6.1064,1.6966,0;-4.0887,.3716,0;-7.9116,-.5735,0;-7.3215,-1.3809,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-7.1042,.0165,0;-6.5142,-.7909,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-3.2642,2.3669,0;

Duplicates CHEMBL102107_p0;CHEMBL317747_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102107_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102107_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102107_p0.sdf

Formula	C₂₅H₂₇N₅O
MW	413.52
InChIKey	ZFIIDVFVNVOHRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.10758
PSA	73.95
MR	123.492
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.77083
PM7_Total_Energy_ev	-4659.79569
PM7_Electronic_Energy_ev	-44235.45714
PM7_Dipole_Debye	7.92894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	396.15
PM7_COSMO_Volue_cubic_ang	539.56
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	3.280602364475202
OPENEYE_Name	4-[[5-[2-[[(3~{S})-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CCNC3C(=O)N(CC3)CCc4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CCN[C@H]1CCN(C1=O)CCc1ccccc1
InChI	1/C25H27N5O/c26-16-21-6-8-22(9-7-21)18-30-19-27-17-23(30)10-13-28-24-12-15-29(25(24)31)14-11-20-4-2-1-3-5-20/h1-9,17,19,24,28H,10-15,18H2
InChI_3D	1S/C25H27N5O/c26-16-21-6-8-22(9-7-21)18-30-19-27-17-23(30)10-13-28-24-12-15-29(25(24)31)14-11-20-4-2-1-3-5-20/h1-9,17,19,24,28H,10-15,18H2/t24-/m0/s1
AuxInfo	1/0/N:2,3,4,7,8,5,6,9,10,23,21,18,25,24,19,1,11,22,12,14,13,15,16,20,17,26,27,30,29,28,31/E:(2,3)(4,5)(6,7)(8,9)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;d7s8;s9d10;d11;;;s18;s17s18;s14;s15;s16;s21;s23;t1;s11d12;s12s16s22;s17s19s24;s20s25;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:.493,6.553,0;-10.0471,-2.7535,0;-10.1573,-1.7595,0;-9.1335,-3.1603,0;1.3628,5.0568,0;-.3722,5.0542,0;-9.3457,-1.1664,0;-8.322,-2.5672,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;-8.4239,-1.5673,0;.4976,3.5426,0;-.3065,.9519,0;-5.0489,-.1018,0;-5.0498,1.5159,0;-6.0027,1.2075,0;-4.4601,.7064,0;-7.6165,-.9772,0;.4992,2.5426,0;-1.2577,1.2606,0;-6.8092,-.3872,0;-2.2089,1.5692,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-6.0018,.2029,0;-3.16,1.8779,0;-4.7383,-1.0523,0;-10.4508,-3.0485,0;-10.6149,-1.5581,0;-9.0806,-3.6575,0;1.7951,5.3081,0;-.8052,5.3041,0;-9.4008,-.6695,0;-7.8652,-2.7707,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.253,1.9727,0;-4.6169,1.7661,0;-6.4999,1.1551,0;-6.1064,1.6966,0;-4.0887,.3716,0;-7.9116,-.5735,0;-7.3215,-1.3809,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-7.1042,.0165,0;-6.5142,-.7909,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-3.2642,2.3669,0;
Duplicates	CHEMBL102107_p0;CHEMBL317747_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102107_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102107_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102107_p0.sdf