CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101978_p7 (2126)

Formula C₂₃H₂₄N₅O

MW 386.48

InChIKey SBIMUGAYTIMITB-OEJGUNQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

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 2.26

logP 1.77948

PSA 78.53

MR 115.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.41561

PM7_Total_Energy_ev -4366.99987

PM7_Electronic_Energy_ev -36148.70754

PM7_Dipole_Debye 7.3939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.812

PM7_LUMO_Energy_ev -4.123

PM7_COSMO_Area_square_ang 424.65

PM7_COSMO_Volue_cubic_ang 483.07

PM7_Electron_Affinity_ev 4.123

PM7_Ionization_Energy_ev 11.812

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -7.9675

PM7_Electronigativity_ev 7.9675

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 8.25608743009494

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2CC[NH2+]C3C(=O)N(CC3)c4ccccc4

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CC[NH2+][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/p+1/fC23H24N5O/h26H/q+1

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/p+1/t22-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:.493,6.553,0;-7.5229,-1.2827,0;-8.0286,-.4199,0;-6.5229,-1.2819,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-7.5292,.4524,0;-6.0235,-.4096,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.5241,.462,0;-.3065,.9519,0;-5.033,1.44,0;-5.693,2.9169,0;-6.4375,2.2469,0;-4.8246,2.418,0;.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;-6.0273,1.3299,0;-3.16,1.8779,0;-4.3619,.6986,0;-7.7713,-1.7166,0;-8.5286,-.4225,0;-6.2719,-1.7144,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-7.7821,.8838,0;-5.5235,-.4092,0;-.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;.9992,2.5434,0;-.0008,2.5418,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.0057,2.3534,0;-3.3144,1.4023,0;

Duplicates CHEMBL101978_p7;CHEMBL418982_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101978_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101978_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101978_p7.sdf

Formula	C₂₃H₂₄N₅O
MW	386.48
InChIKey	SBIMUGAYTIMITB-OEJGUNQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
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	2.26
logP	1.77948
PSA	78.53
MR	115.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.41561
PM7_Total_Energy_ev	-4366.99987
PM7_Electronic_Energy_ev	-36148.70754
PM7_Dipole_Debye	7.3939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.812
PM7_LUMO_Energy_ev	-4.123
PM7_COSMO_Area_square_ang	424.65
PM7_COSMO_Volue_cubic_ang	483.07
PM7_Electron_Affinity_ev	4.123
PM7_Ionization_Energy_ev	11.812
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-7.9675
PM7_Electronigativity_ev	7.9675
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	8.25608743009494
OPENEYE_Name	2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl-[(3~{R})-2-oxo-1-phenyl-pyrrolidin-3-yl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CC[NH2+]C3C(=O)N(CC3)c4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CC[NH2+][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/p+1/fC23H24N5O/h26H/q+1
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/p+1/t22-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:.493,6.553,0;-7.5229,-1.2827,0;-8.0286,-.4199,0;-6.5229,-1.2819,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-7.5292,.4524,0;-6.0235,-.4096,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.5241,.462,0;-.3065,.9519,0;-5.033,1.44,0;-5.693,2.9169,0;-6.4375,2.2469,0;-4.8246,2.418,0;.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;-6.0273,1.3299,0;-3.16,1.8779,0;-4.3619,.6986,0;-7.7713,-1.7166,0;-8.5286,-.4225,0;-6.2719,-1.7144,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-7.7821,.8838,0;-5.5235,-.4092,0;-.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;.9992,2.5434,0;-.0008,2.5418,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.0057,2.3534,0;-3.3144,1.4023,0;
Duplicates	CHEMBL101978_p7;CHEMBL418982_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101978_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101978_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101978_p7.sdf