CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101978_p0 (2125)

Formula C₂₃H₂₃N₅O

MW 385.47

InChIKey SBIMUGAYTIMITB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

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 2.26

logP 3.19658

PSA 73.95

MR 114.436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.06836

PM7_Total_Energy_ev -4360.08471

PM7_Electronic_Energy_ev -35105.34741

PM7_Dipole_Debye 6.30814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 426.81

PM7_COSMO_Volue_cubic_ang 480.49

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 3.2731833462883793

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2CCNC3C(=O)N(CC3)c4ccccc4

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CCN[C@@H]1CCN(C1=O)c1ccccc1

InChI 1/C23H23N5O/c24-14-18-6-8-19(9-7-18)16-27-17-25-15-21(27)10-12-26-22-11-13-28(23(22)29)20-4-2-1-3-5-20/h1-9,15,17,22,26H,10-13,16H2

InChI_3D 1S/C23H23N5O/c24-14-18-6-8-19(9-7-18)16-27-17-25-15-21(27)10-12-26-22-11-13-28(23(22)29)20-4-2-1-3-5-20/h1-9,15,17,22,26H,10-13,16H2/t22-/m1/s1

AuxInfo 1/0/N:2,3,4,9,10,5,6,7,8,22,18,23,19,1,11,21,12,13,14,15,16,20,17,24,25,28,26,27,29/E:(2,3)(4,5)(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;;;s1s5d6;s7d8;d9s10;d11;;;s18;s17s18;s14;s16;s22;t1;s11d12;s12s16s21;s15s17s19;s20s23;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s28;/rC:.493,6.553,0;-8.4323,-1.5734,0;-8.5425,-.5794,0;-7.5188,-1.9802,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-7.7309,.0137,0;-6.7072,-1.3871,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.8092,-.3872,0;-.3065,.9519,0;-5.0489,-.1018,0;-5.0498,1.5159,0;-6.0027,1.2075,0;-4.4601,.7064,0;.4992,2.5426,0;-1.2577,1.2606,0;-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;-8.836,-1.8684,0;-9.0001,-.378,0;-7.4659,-2.4774,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-7.7861,.5106,0;-6.2505,-1.5906,0;-.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;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-3.2642,2.3669,0;

Duplicates CHEMBL101978_p0;CHEMBL418982_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101978_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101978_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101978_p0.sdf

Formula	C₂₃H₂₃N₅O
MW	385.47
InChIKey	SBIMUGAYTIMITB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
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	2.26
logP	3.19658
PSA	73.95
MR	114.436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.06836
PM7_Total_Energy_ev	-4360.08471
PM7_Electronic_Energy_ev	-35105.34741
PM7_Dipole_Debye	6.30814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	426.81
PM7_COSMO_Volue_cubic_ang	480.49
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	3.2731833462883793
OPENEYE_Name	4-[[5-[2-[[(3~{R})-2-oxo-1-phenyl-pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CCNC3C(=O)N(CC3)c4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CCN[C@@H]1CCN(C1=O)c1ccccc1
InChI	1/C23H23N5O/c24-14-18-6-8-19(9-7-18)16-27-17-25-15-21(27)10-12-26-22-11-13-28(23(22)29)20-4-2-1-3-5-20/h1-9,15,17,22,26H,10-13,16H2
InChI_3D	1S/C23H23N5O/c24-14-18-6-8-19(9-7-18)16-27-17-25-15-21(27)10-12-26-22-11-13-28(23(22)29)20-4-2-1-3-5-20/h1-9,15,17,22,26H,10-13,16H2/t22-/m1/s1
AuxInfo	1/0/N:2,3,4,9,10,5,6,7,8,22,18,23,19,1,11,21,12,13,14,15,16,20,17,24,25,28,26,27,29/E:(2,3)(4,5)(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;;;s1s5d6;s7d8;d9s10;d11;;;s18;s17s18;s14;s16;s22;t1;s11d12;s12s16s21;s15s17s19;s20s23;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s28;/rC:.493,6.553,0;-8.4323,-1.5734,0;-8.5425,-.5794,0;-7.5188,-1.9802,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-7.7309,.0137,0;-6.7072,-1.3871,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.8092,-.3872,0;-.3065,.9519,0;-5.0489,-.1018,0;-5.0498,1.5159,0;-6.0027,1.2075,0;-4.4601,.7064,0;.4992,2.5426,0;-1.2577,1.2606,0;-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;-8.836,-1.8684,0;-9.0001,-.378,0;-7.4659,-2.4774,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-7.7861,.5106,0;-6.2505,-1.5906,0;-.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;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-3.2642,2.3669,0;
Duplicates	CHEMBL101978_p0;CHEMBL418982_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101978_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101978_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101978_p0.sdf