CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190451_p7 (2532675)

Formula C₃₃H₃₉FN₆O₂

MW 570.71

InChIKey MJLWAKYKFJPPAK-XXBPEIFKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.69

logP 4.81288

PSA 94.97

MR 171.965

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 302.76793

PM7_Total_Energy_ev -6738.18458

PM7_Electronic_Energy_ev -65153.25156

PM7_Dipole_Debye 15.15336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.29

PM7_LUMO_Energy_ev -5.513

PM7_COSMO_Area_square_ang 592.55

PM7_COSMO_Volue_cubic_ang 712.75

PM7_Electron_Affinity_ev 5.513

PM7_Ionization_Energy_ev 14.29

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -9.9015

PM7_Electronigativity_ev 9.9015

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 11.170069756180927

OPENEYE_Name ~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]-5-[4-[1-(4-fluorophenyl)-1-methyl-ethyl]piperazin-4-ium-1-carbonyl]pyridine-2-carboxamide

SMILES C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CC[NH+](CC4)C(c5ccc(cc5)F)(C)C

Canonical_SMILES N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(cn1)C(=O)N1CC[N@H+](CC1)C(c1ccc(cc1)F)(C)C

InChI 1/C33H37FN6O2/c1-33(2,27-8-10-28(34)11-9-27)40-19-17-39(18-20-40)32(42)26-7-12-30(36-22-26)31(41)37-29-13-15-38(16-14-29)23-25-5-3-24(21-35)4-6-25/h3-12,22,29H,13-20,23H2,1-2H3,(H,37,41)/p+2/fC33H39FN6O2/h37-38,40H/q+2

InChI_3D 1S/C33H37FN6O2/c1-33(2,27-8-10-28(34)11-9-27)40-19-17-39(18-20-40)32(42)26-7-12-30(36-22-26)31(41)37-29-13-15-38(16-14-29)23-25-5-3-24(21-35)4-6-25/h3-12,22,29H,13-20,23H2,1-2H3,(H,37,41)/p+2

AuxInfo 1/1/N:30,31,2,3,5,6,4,7,8,9,10,11,21,22,23,24,25,26,27,28,1,12,32,13,15,14,16,17,29,18,20,19,33,42,34,35,39,37,36,38,41,40/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;;;d7;s8;d4;;s1s2d3;s4d12;s5d6;s7d8;s9d10;s11;s14;s18;;;s21;s22;;;s25;s26;s21s22;;;s15;s16s30s31;t1;s12d18;s19s25s26;s23s24s32;s27s28s33;s20s29;d19;d20;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s39;s37;s38;/rC:-11.0855,4.8952,0;-10.2224,3.3952,0;-9.3549,4.8978,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;-.8651,-5.8836,0;.4602,-7.0033,0;-1.5138,-6.6514,0;-.1885,-7.7712,0;-.8675,.4975,0;.8675,1.5027,0;-10.2195,4.3952,0;.8675,.4975,0;-8.4784,3.3901,0;.1186,-6.0634,0;-1.1788,-7.5991,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-4.7598,3.1348,0;-4.4551,1.4267,0;-5.7493,2.9583,0;-5.4447,1.2502,0;1.5122,-1.876,0;3.247,-1.8786,0;1.5107,-2.8811,0;3.2455,-2.8837,0;-4.1177,2.3681,0;2.0119,-5.372,0;.4841,-4.0813,0;-7.6124,2.8901,0;1.248,-4.7267,0;-11.9516,5.3952,0;0,2.0104,0;2.3803,-1.3797,0;-6.0968,2.0151,0;2.3774,-3.3899,0;-2.5995,1.4976,0;3.2485,.119,0;-1.7379,3.0001,0;-1.8242,-8.363,0;-10.6557,3.1458,0;-9.3556,5.3978,0;0,-.5,0;-9.3533,2.3926,0;-8.0521,4.6465,0;-1.0339,-5.4129,0;.9524,-7.0911,0;-2.0057,-6.5615,0;-.0177,-8.2411,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;1.3427,-1.4056,0;1.0196,-1.9617,0;3.7394,-1.9656,0;3.4178,-1.4086,0;1.0186,-2.7927,0;1.3372,-3.3501,0;3.4177,-3.3531,0;3.7379,-2.7966,0;-3.7967,2.7515,0;1.6892,-5.754,0;2.3346,-4.9901,0;2.3938,-5.6947,0;.8068,-3.6994,0;.1615,-4.4632,0;.1022,-3.7586,0;-7.8624,2.457,0;-7.3624,3.3231,0;-2.5981,.9976,0;-6.4167,1.6308,0;2.699,-3.7728,0;

Duplicates CHEMBL5190451_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190451_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190451_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190451_p7.sdf

Formula	C₃₃H₃₉FN₆O₂
MW	570.71
InChIKey	MJLWAKYKFJPPAK-XXBPEIFKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.69
logP	4.81288
PSA	94.97
MR	171.965
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	302.76793
PM7_Total_Energy_ev	-6738.18458
PM7_Electronic_Energy_ev	-65153.25156
PM7_Dipole_Debye	15.15336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.29
PM7_LUMO_Energy_ev	-5.513
PM7_COSMO_Area_square_ang	592.55
PM7_COSMO_Volue_cubic_ang	712.75
PM7_Electron_Affinity_ev	5.513
PM7_Ionization_Energy_ev	14.29
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-9.9015
PM7_Electronigativity_ev	9.9015
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	11.170069756180927
OPENEYE_Name	~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]-5-[4-[1-(4-fluorophenyl)-1-methyl-ethyl]piperazin-4-ium-1-carbonyl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CC[NH+](CC4)C(c5ccc(cc5)F)(C)C
Canonical_SMILES	N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(cn1)C(=O)N1CC[N@H+](CC1)C(c1ccc(cc1)F)(C)C
InChI	1/C33H37FN6O2/c1-33(2,27-8-10-28(34)11-9-27)40-19-17-39(18-20-40)32(42)26-7-12-30(36-22-26)31(41)37-29-13-15-38(16-14-29)23-25-5-3-24(21-35)4-6-25/h3-12,22,29H,13-20,23H2,1-2H3,(H,37,41)/p+2/fC33H39FN6O2/h37-38,40H/q+2
InChI_3D	1S/C33H37FN6O2/c1-33(2,27-8-10-28(34)11-9-27)40-19-17-39(18-20-40)32(42)26-7-12-30(36-22-26)31(41)37-29-13-15-38(16-14-29)23-25-5-3-24(21-35)4-6-25/h3-12,22,29H,13-20,23H2,1-2H3,(H,37,41)/p+2
AuxInfo	1/1/N:30,31,2,3,5,6,4,7,8,9,10,11,21,22,23,24,25,26,27,28,1,12,32,13,15,14,16,17,29,18,20,19,33,42,34,35,39,37,36,38,41,40/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;;;d7;s8;d4;;s1s2d3;s4d12;s5d6;s7d8;s9d10;s11;s14;s18;;;s21;s22;;;s25;s26;s21s22;;;s15;s16s30s31;t1;s12d18;s19s25s26;s23s24s32;s27s28s33;s20s29;d19;d20;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s39;s37;s38;/rC:-11.0855,4.8952,0;-10.2224,3.3952,0;-9.3549,4.8978,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;-.8651,-5.8836,0;.4602,-7.0033,0;-1.5138,-6.6514,0;-.1885,-7.7712,0;-.8675,.4975,0;.8675,1.5027,0;-10.2195,4.3952,0;.8675,.4975,0;-8.4784,3.3901,0;.1186,-6.0634,0;-1.1788,-7.5991,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-4.7598,3.1348,0;-4.4551,1.4267,0;-5.7493,2.9583,0;-5.4447,1.2502,0;1.5122,-1.876,0;3.247,-1.8786,0;1.5107,-2.8811,0;3.2455,-2.8837,0;-4.1177,2.3681,0;2.0119,-5.372,0;.4841,-4.0813,0;-7.6124,2.8901,0;1.248,-4.7267,0;-11.9516,5.3952,0;0,2.0104,0;2.3803,-1.3797,0;-6.0968,2.0151,0;2.3774,-3.3899,0;-2.5995,1.4976,0;3.2485,.119,0;-1.7379,3.0001,0;-1.8242,-8.363,0;-10.6557,3.1458,0;-9.3556,5.3978,0;0,-.5,0;-9.3533,2.3926,0;-8.0521,4.6465,0;-1.0339,-5.4129,0;.9524,-7.0911,0;-2.0057,-6.5615,0;-.0177,-8.2411,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;1.3427,-1.4056,0;1.0196,-1.9617,0;3.7394,-1.9656,0;3.4178,-1.4086,0;1.0186,-2.7927,0;1.3372,-3.3501,0;3.4177,-3.3531,0;3.7379,-2.7966,0;-3.7967,2.7515,0;1.6892,-5.754,0;2.3346,-4.9901,0;2.3938,-5.6947,0;.8068,-3.6994,0;.1615,-4.4632,0;.1022,-3.7586,0;-7.8624,2.457,0;-7.3624,3.3231,0;-2.5981,.9976,0;-6.4167,1.6308,0;2.699,-3.7728,0;
Duplicates	CHEMBL5190451_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190451_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190451_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190451_p7.sdf