CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197338_p7 (2540208)

Formula C₂₈H₃₃FN₅O

MW 474.6

InChIKey XHJDDZYVLYPMCM-WIHHIPQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 5.7398

PSA 69.54

MR 144.631

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.25125

PM7_Total_Energy_ev -5569.2508

PM7_Electronic_Energy_ev -53995.74166

PM7_Dipole_Debye 10.86769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.161

PM7_LUMO_Energy_ev -3.236

PM7_COSMO_Area_square_ang 472.04

PM7_COSMO_Volue_cubic_ang 588.61

PM7_Electron_Affinity_ev 3.236

PM7_Ionization_Energy_ev 10.161

PM7_Energy_Gap_ev 6.925

PM7_Global_Hardness_ev 3.4625

PM7_Global_Softness_ev 0.2888086642599278

PM7_Chemical_Potential_ev -6.6985

PM7_Electronigativity_ev 6.6985

PM7_Back_Donation_Energy_ev -0.865625

PM7_Electrophilicity_ev 6.479408267148014

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-~{N}2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]benzimidazole-2,4-diamine

SMILES c1cc2c(c(c1)N)nc(n2Cc3ccc(cc3)F)NC4CC[NH+](CC4)CCc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)CC[N@@H+]1CC[C@@H](CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2N

InChI 1/C28H32FN5O/c1-35-24-11-7-20(8-12-24)13-16-33-17-14-23(15-18-33)31-28-32-27-25(30)3-2-4-26(27)34(28)19-21-5-9-22(29)10-6-21/h2-12,23H,13-19,30H2,1H3,(H,31,32)/p+1/fC28H33FN5O/h31,33H/q+1

InChI_3D 1S/C28H32FN5O/c1-35-24-11-7-20(8-12-24)13-16-33-17-14-23(15-18-33)31-28-32-27-25(30)3-2-4-26(27)34(28)19-21-5-9-22(29)10-6-21/h2-12,23H,13-19,30H2,1H3,(H,31,32)/p+1

AuxInfo 1/1/N:25,1,7,6,4,5,2,3,10,11,8,9,26,20,21,28,22,23,27,12,13,18,24,17,16,15,14,19,35,32,33,29,31,30,34/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2;s3;d4;s5;s2d3;s4d5;;s6d14;d7s14;s8d9;s10d11;;;;s20;s21;s20s21;;s12;s13;s26;s14d19;s15s19s27;s22s23s28;s16;s19s24;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s32;s33;s31;/rC:;9.9151,-5.9613,0;8.4101,-6.8245,0;2.6406,2.9543,0;4.2907,2.4181,0;.868,.5079,0;0,-1.0058,0;10.4152,-6.8333,0;8.9102,-7.6964,0;2.9513,3.9103,0;4.6013,3.3741,0;8.9151,-5.9613,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;9.9153,-7.7053,0;3.9332,4.1251,0;3.2858,-.5036,0;5.3308,-3.0045,0;5.9257,-1.3747,0;6.2751,-3.3492,0;6.8699,-1.7194,0;5.1609,-2.019,0;11.4128,-8.5756,0;8.4176,-5.0939,0;3.0029,1.262,0;7.9201,-4.2264,0;2.6938,-1.3184,0;2.6938,.311,0;7.0494,-2.7084,0;.8674,-2.5037,0;4.2858,-.5035,0;10.4128,-8.5727,0;4.2423,5.0761,0;-.4337,.2487,0;10.1657,-5.5286,0;7.9101,-6.8223,0;2.1517,2.8497,0;4.6247,2.0461,0;.868,1.0079,0;-.4327,-1.2564,0;10.9152,-6.8332,0;8.6576,-8.128,0;2.6156,4.2809,0;5.0907,3.4766,0;4.8308,-3.0031,0;5.243,-3.4968,0;6.1756,-.9417,0;5.5423,-1.0537,0;6.0238,-3.7815,0;6.6565,-3.6724,0;7.3699,-1.7178,0;6.9562,-1.2269,0;4.6907,-2.1892,0;11.4142,-8.0756,0;11.4113,-9.0756,0;11.9128,-8.577,0;8.8513,-4.8451,0;7.9838,-5.3426,0;3.4784,1.1075,0;2.5273,1.4166,0;8.3538,-3.9777,0;7.4863,-4.4752,0;1.3003,-2.7539,0;.4343,-2.7535,0;4.5358,-.0705,0;7.5191,-2.5368,0;

Duplicates CHEMBL5197338_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197338_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197338_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197338_p7.sdf

Formula	C₂₈H₃₃FN₅O
MW	474.6
InChIKey	XHJDDZYVLYPMCM-WIHHIPQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	5.7398
PSA	69.54
MR	144.631
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.25125
PM7_Total_Energy_ev	-5569.2508
PM7_Electronic_Energy_ev	-53995.74166
PM7_Dipole_Debye	10.86769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.161
PM7_LUMO_Energy_ev	-3.236
PM7_COSMO_Area_square_ang	472.04
PM7_COSMO_Volue_cubic_ang	588.61
PM7_Electron_Affinity_ev	3.236
PM7_Ionization_Energy_ev	10.161
PM7_Energy_Gap_ev	6.925
PM7_Global_Hardness_ev	3.4625
PM7_Global_Softness_ev	0.2888086642599278
PM7_Chemical_Potential_ev	-6.6985
PM7_Electronigativity_ev	6.6985
PM7_Back_Donation_Energy_ev	-0.865625
PM7_Electrophilicity_ev	6.479408267148014
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-~{N}2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]benzimidazole-2,4-diamine
SMILES	c1cc2c(c(c1)N)nc(n2Cc3ccc(cc3)F)NC4CC[NH+](CC4)CCc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)CC[N@@H+]1CC[C@@H](CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2N
InChI	1/C28H32FN5O/c1-35-24-11-7-20(8-12-24)13-16-33-17-14-23(15-18-33)31-28-32-27-25(30)3-2-4-26(27)34(28)19-21-5-9-22(29)10-6-21/h2-12,23H,13-19,30H2,1H3,(H,31,32)/p+1/fC28H33FN5O/h31,33H/q+1
InChI_3D	1S/C28H32FN5O/c1-35-24-11-7-20(8-12-24)13-16-33-17-14-23(15-18-33)31-28-32-27-25(30)3-2-4-26(27)34(28)19-21-5-9-22(29)10-6-21/h2-12,23H,13-19,30H2,1H3,(H,31,32)/p+1
AuxInfo	1/1/N:25,1,7,6,4,5,2,3,10,11,8,9,26,20,21,28,22,23,27,12,13,18,24,17,16,15,14,19,35,32,33,29,31,30,34/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2;s3;d4;s5;s2d3;s4d5;;s6d14;d7s14;s8d9;s10d11;;;;s20;s21;s20s21;;s12;s13;s26;s14d19;s15s19s27;s22s23s28;s16;s19s24;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s32;s33;s31;/rC:;9.9151,-5.9613,0;8.4101,-6.8245,0;2.6406,2.9543,0;4.2907,2.4181,0;.868,.5079,0;0,-1.0058,0;10.4152,-6.8333,0;8.9102,-7.6964,0;2.9513,3.9103,0;4.6013,3.3741,0;8.9151,-5.9613,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;9.9153,-7.7053,0;3.9332,4.1251,0;3.2858,-.5036,0;5.3308,-3.0045,0;5.9257,-1.3747,0;6.2751,-3.3492,0;6.8699,-1.7194,0;5.1609,-2.019,0;11.4128,-8.5756,0;8.4176,-5.0939,0;3.0029,1.262,0;7.9201,-4.2264,0;2.6938,-1.3184,0;2.6938,.311,0;7.0494,-2.7084,0;.8674,-2.5037,0;4.2858,-.5035,0;10.4128,-8.5727,0;4.2423,5.0761,0;-.4337,.2487,0;10.1657,-5.5286,0;7.9101,-6.8223,0;2.1517,2.8497,0;4.6247,2.0461,0;.868,1.0079,0;-.4327,-1.2564,0;10.9152,-6.8332,0;8.6576,-8.128,0;2.6156,4.2809,0;5.0907,3.4766,0;4.8308,-3.0031,0;5.243,-3.4968,0;6.1756,-.9417,0;5.5423,-1.0537,0;6.0238,-3.7815,0;6.6565,-3.6724,0;7.3699,-1.7178,0;6.9562,-1.2269,0;4.6907,-2.1892,0;11.4142,-8.0756,0;11.4113,-9.0756,0;11.9128,-8.577,0;8.8513,-4.8451,0;7.9838,-5.3426,0;3.4784,1.1075,0;2.5273,1.4166,0;8.3538,-3.9777,0;7.4863,-4.4752,0;1.3003,-2.7539,0;.4343,-2.7535,0;4.5358,-.0705,0;7.5191,-2.5368,0;
Duplicates	CHEMBL5197338_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197338_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197338_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197338_p7.sdf