CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100640_p7 (685)

Formula C₂₄H₂₆N₅O

MW 400.5

InChIKey CFMXTSHLOSTNDP-LFXBHNGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

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 2.32

logP 1.64798

PSA 78.53

MR 119.942

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.36186

PM7_Total_Energy_ev -4516.94255

PM7_Electronic_Energy_ev -42001.82168

PM7_Dipole_Debye 13.03607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.253

PM7_LUMO_Energy_ev -4.091

PM7_COSMO_Area_square_ang 387.78

PM7_COSMO_Volue_cubic_ang 523.96

PM7_Electron_Affinity_ev 4.091

PM7_Ionization_Energy_ev 12.253

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -8.172

PM7_Electronigativity_ev 8.172

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 8.182012251899044

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3C(=O)N(CC3)CCc4ccccc4

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[NH2+][C@@H]1CCN(C1=O)CCc1ccccc1

InChI 1/C24H25N5O/c25-14-20-6-8-21(9-7-20)17-29-18-26-15-22(29)16-27-23-11-13-28(24(23)30)12-10-19-4-2-1-3-5-19/h1-9,15,18,23,27H,10-13,16-17H2/p+1/fC24H26N5O/h27H/q+1

InChI_3D 1S/C24H25N5O/c25-14-20-6-8-21(9-7-20)17-29-18-26-15-22(29)16-27-23-11-13-28(24(23)30)12-10-19-4-2-1-3-5-19/h1-9,15,18,23,27H,10-13,16-17H2/p+1/t23-/m1/s1

AuxInfo 1/1/N:2,3,4,7,8,5,6,9,10,21,18,24,19,1,11,23,22,12,14,13,15,16,20,17,25,26,29,28,27,30/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;d7s8;s9d10;d11;;;s18;s17s18;s14;s15;s16;s21;t1;s11d12;s12s16s22;s17s19s24;s20s23;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;s29;s29;/rC:.493,6.553,0;-7.5654,-3.327,0;-8.0711,-2.4643,0;-6.5653,-3.3263,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.5717,-1.5919,0;-6.0659,-2.4539,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;-6.5666,-1.5823,0;.4976,3.5426,0;-.3065,.9519,0;-4.0818,1.1314,0;-4.7418,2.6082,0;-5.4863,1.9383,0;-3.8734,2.1093,0;-6.0697,-.7145,0;.4992,2.5426,0;-1.2577,1.2606,0;-5.5729,.1534,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0761,1.0212,0;-2.2089,1.5692,0;-3.4108,.3899,0;-7.8138,-3.761,0;-8.5711,-2.4669,0;-6.3144,-3.7587,0;1.7951,5.3081,0;-.8052,5.3041,0;-7.8245,-1.1606,0;-5.5659,-2.4536,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.1135,2.9426,0;-4.4484,3.0131,0;-5.919,1.6878,0;-5.7804,2.3427,0;-3.6706,2.5664,0;-6.5037,-.4661,0;-5.6358,-.9629,0;.9992,2.5434,0;-.0008,2.5418,0;-1.412,.785,0;-1.1034,1.7361,0;-6.0068,.4018,0;-5.139,-.095,0;-2.0545,2.0448,0;-2.3632,1.0936,0;

Duplicates CHEMBL100640_p7;CHEMBL420833_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100640_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100640_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100640_p7.sdf

Formula	C₂₄H₂₆N₅O
MW	400.5
InChIKey	CFMXTSHLOSTNDP-LFXBHNGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
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	2.32
logP	1.64798
PSA	78.53
MR	119.942
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.36186
PM7_Total_Energy_ev	-4516.94255
PM7_Electronic_Energy_ev	-42001.82168
PM7_Dipole_Debye	13.03607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.253
PM7_LUMO_Energy_ev	-4.091
PM7_COSMO_Area_square_ang	387.78
PM7_COSMO_Volue_cubic_ang	523.96
PM7_Electron_Affinity_ev	4.091
PM7_Ionization_Energy_ev	12.253
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-8.172
PM7_Electronigativity_ev	8.172
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	8.182012251899044
OPENEYE_Name	[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-[(3~{R})-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3C(=O)N(CC3)CCc4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[NH2+][C@@H]1CCN(C1=O)CCc1ccccc1
InChI	1/C24H25N5O/c25-14-20-6-8-21(9-7-20)17-29-18-26-15-22(29)16-27-23-11-13-28(24(23)30)12-10-19-4-2-1-3-5-19/h1-9,15,18,23,27H,10-13,16-17H2/p+1/fC24H26N5O/h27H/q+1
InChI_3D	1S/C24H25N5O/c25-14-20-6-8-21(9-7-20)17-29-18-26-15-22(29)16-27-23-11-13-28(24(23)30)12-10-19-4-2-1-3-5-19/h1-9,15,18,23,27H,10-13,16-17H2/p+1/t23-/m1/s1
AuxInfo	1/1/N:2,3,4,7,8,5,6,9,10,21,18,24,19,1,11,23,22,12,14,13,15,16,20,17,25,26,29,28,27,30/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;d7s8;s9d10;d11;;;s18;s17s18;s14;s15;s16;s21;t1;s11d12;s12s16s22;s17s19s24;s20s23;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;s29;s29;/rC:.493,6.553,0;-7.5654,-3.327,0;-8.0711,-2.4643,0;-6.5653,-3.3263,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.5717,-1.5919,0;-6.0659,-2.4539,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;-6.5666,-1.5823,0;.4976,3.5426,0;-.3065,.9519,0;-4.0818,1.1314,0;-4.7418,2.6082,0;-5.4863,1.9383,0;-3.8734,2.1093,0;-6.0697,-.7145,0;.4992,2.5426,0;-1.2577,1.2606,0;-5.5729,.1534,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0761,1.0212,0;-2.2089,1.5692,0;-3.4108,.3899,0;-7.8138,-3.761,0;-8.5711,-2.4669,0;-6.3144,-3.7587,0;1.7951,5.3081,0;-.8052,5.3041,0;-7.8245,-1.1606,0;-5.5659,-2.4536,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.1135,2.9426,0;-4.4484,3.0131,0;-5.919,1.6878,0;-5.7804,2.3427,0;-3.6706,2.5664,0;-6.5037,-.4661,0;-5.6358,-.9629,0;.9992,2.5434,0;-.0008,2.5418,0;-1.412,.785,0;-1.1034,1.7361,0;-6.0068,.4018,0;-5.139,-.095,0;-2.0545,2.0448,0;-2.3632,1.0936,0;
Duplicates	CHEMBL100640_p7;CHEMBL420833_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100640_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100640_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100640_p7.sdf