CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102107_p7 (2273)

Formula C₂₅H₂₈N₅O

MW 414.53

InChIKey ZFIIDVFVNVOHRN-KAGTXQLGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 1.69048

PSA 78.53

MR 124.749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.98249

PM7_Total_Energy_ev -4667.09951

PM7_Electronic_Energy_ev -45145.95651

PM7_Dipole_Debye 11.741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.48

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 394.17

PM7_COSMO_Volue_cubic_ang 535.25

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 12.48

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -8.235

PM7_Electronigativity_ev 8.235

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 7.987659010600707

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2CC[NH2+]C3C(=O)N(CC3)CCc4ccccc4

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CC[NH2+][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/p+1/fC25H28N5O/h28H/q+1

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/p+1/t24-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.493,6.553,0;-8.5166,-3.0184,0;-9.0222,-2.1556,0;-7.5165,-3.0176,0;1.3628,5.0568,0;-.3722,5.0542,0;-8.5228,-1.2833,0;-7.0171,-2.1453,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;-7.5177,-1.2737,0;.4976,3.5426,0;-.3065,.9519,0;-5.033,1.44,0;-5.693,2.9169,0;-6.4375,2.2469,0;-4.8246,2.418,0;-7.0209,-.4058,0;.4992,2.5426,0;-1.2577,1.2606,0;-6.5241,.462,0;-2.2089,1.5692,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-6.0273,1.3299,0;-3.16,1.8779,0;-4.3619,.6986,0;-8.765,-3.4523,0;-9.5222,-2.1582,0;-7.2656,-3.4501,0;1.7951,5.3081,0;-.8052,5.3041,0;-8.7757,-.8519,0;-6.5171,-2.1449,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.0647,3.2513,0;-5.3996,3.3218,0;-6.8702,1.9964,0;-6.7315,2.6513,0;-4.6218,2.875,0;-7.4548,-.1574,0;-6.587,-.6542,0;.9992,2.5434,0;-.0008,2.5418,0;-1.412,.785,0;-1.1034,1.7361,0;-6.958,.7104,0;-6.0902,.2136,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.0057,2.3534,0;-3.3144,1.4023,0;

Duplicates CHEMBL102107_p7;CHEMBL317747_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102107_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102107_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102107_p7.sdf

Formula	C₂₅H₂₈N₅O
MW	414.53
InChIKey	ZFIIDVFVNVOHRN-KAGTXQLGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	1.69048
PSA	78.53
MR	124.749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.98249
PM7_Total_Energy_ev	-4667.09951
PM7_Electronic_Energy_ev	-45145.95651
PM7_Dipole_Debye	11.741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.48
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	394.17
PM7_COSMO_Volue_cubic_ang	535.25
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	12.48
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-8.235
PM7_Electronigativity_ev	8.235
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	7.987659010600707
OPENEYE_Name	2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(3~{S})-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CC[NH2+]C3C(=O)N(CC3)CCc4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CC[NH2+][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/p+1/fC25H28N5O/h28H/q+1
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/p+1/t24-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.493,6.553,0;-8.5166,-3.0184,0;-9.0222,-2.1556,0;-7.5165,-3.0176,0;1.3628,5.0568,0;-.3722,5.0542,0;-8.5228,-1.2833,0;-7.0171,-2.1453,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;-7.5177,-1.2737,0;.4976,3.5426,0;-.3065,.9519,0;-5.033,1.44,0;-5.693,2.9169,0;-6.4375,2.2469,0;-4.8246,2.418,0;-7.0209,-.4058,0;.4992,2.5426,0;-1.2577,1.2606,0;-6.5241,.462,0;-2.2089,1.5692,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-6.0273,1.3299,0;-3.16,1.8779,0;-4.3619,.6986,0;-8.765,-3.4523,0;-9.5222,-2.1582,0;-7.2656,-3.4501,0;1.7951,5.3081,0;-.8052,5.3041,0;-8.7757,-.8519,0;-6.5171,-2.1449,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.0647,3.2513,0;-5.3996,3.3218,0;-6.8702,1.9964,0;-6.7315,2.6513,0;-4.6218,2.875,0;-7.4548,-.1574,0;-6.587,-.6542,0;.9992,2.5434,0;-.0008,2.5418,0;-1.412,.785,0;-1.1034,1.7361,0;-6.958,.7104,0;-6.0902,.2136,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.0057,2.3534,0;-3.3144,1.4023,0;
Duplicates	CHEMBL102107_p7;CHEMBL317747_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102107_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102107_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102107_p7.sdf