CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187067_p7 (2528951)

Formula C₂₄H₃₃FN₅O₂

MW 442.56

InChIKey TVDHNIVPPBTXIA-BKYYIAOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.6188

PSA 53.35

MR 135.766

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.96796

PM7_Total_Energy_ev -5373.73472

PM7_Electronic_Energy_ev -51423.24137

PM7_Dipole_Debye 7.76598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.454

PM7_LUMO_Energy_ev -3.411

PM7_COSMO_Area_square_ang 427.44

PM7_COSMO_Volue_cubic_ang 542.06

PM7_Electron_Affinity_ev 3.411

PM7_Ionization_Energy_ev 10.454

PM7_Energy_Gap_ev 7.043

PM7_Global_Hardness_ev 3.5215

PM7_Global_Softness_ev 0.28396989919068577

PM7_Chemical_Potential_ev -6.9325

PM7_Electronigativity_ev 6.9325

PM7_Back_Donation_Energy_ev -0.880375

PM7_Electrophilicity_ev 6.823733671730796

OPENEYE_Name ~{N}-(6-fluoro-2-pyridyl)-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidine-1-carboxamide

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCN(c3cccc(n3)F)C(=O)N4CCCCC4)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCN(C(=O)N1CCCCC1)c1cccc(n1)F

InChI 1/C24H32FN5O2/c1-32-21-9-4-3-8-20(21)28-17-14-27(15-18-28)16-19-30(23-11-7-10-22(25)26-23)24(31)29-12-5-2-6-13-29/h3-4,7-11H,2,5-6,12-19H2,1H3/p+1/fC24H33FN5O2/h27H/q+1

InChI_3D 1S/C24H32FN5O2/c1-32-21-9-4-3-8-20(21)28-17-14-27(15-18-28)16-19-30(23-11-7-10-22(25)26-23)24(31)29-12-5-2-6-13-29/h3-4,7-11H,2,5-6,12-19H2,1H3/p+1

AuxInfo 1/1/N:22,13,1,2,14,15,3,4,5,7,6,16,17,20,21,23,18,19,24,8,9,11,10,12,32,25,28,26,27,29,30,31/E:(5,6)(12,13)(14,15)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;;;s13;s13;s14;s15;;;s18;s19;;;s23;d10s11;s8s18s19;s12s16s17;s20s21s23;s10s12s24;d12;s9s22;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:-9.269,1.7532,0;-9.9155,.9902,0;;-8.284,1.5805,0;-9.5736,.045,0;-.8675,.4975,0;.8675,.4975,0;-7.942,.6352,0;-8.5851,-.1373,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7379,3.0001,0;-5.0001,4.8707,0;-5,3.8707,0;-4.137,5.3758,0;-4.128,3.3707,0;-3.265,4.8758,0;-6.3172,1.2311,0;-6.6167,-.4777,0;-5.3272,1.0576,0;-5.6267,-.6512,0;-8.8891,-1.8425,0;-3.4641,.995,0;-2.5995,1.4976,0;0,2.0104,0;-6.9571,.4626,0;-3.2561,3.8707,0;-4.977,.1156,0;-1.735,2.0001,0;-.8734,3.5027,0;-8.2449,-1.0776,0;1.735,2.0001,0;-9.4391,2.2234,0;-10.4076,1.0787,0;0,-.5,0;-7.9625,1.9634,0;-9.8968,-.3365,0;-1.3001,.2469,0;1.3001,.2469,0;-5.1729,5.3399,0;-5.4923,4.7829,0;-5.4925,3.957,0;-5.1701,3.4005,0;-3.8171,5.7601,0;-4.4602,5.7572,0;-4.449,2.9873,0;-3.807,2.9873,0;-2.772,4.7923,0;-3.0963,5.3465,0;-6.7509,1.4798,0;-6.1471,1.7013,0;-6.6166,-.9777,0;-7.1092,-.5641,0;-5.3287,1.5576,0;-4.8352,1.1468,0;-5.1944,-.9024,0;-5.7981,-1.1209,0;-9.2715,-1.5203,0;-8.5067,-2.1646,0;-9.2113,-2.2249,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-4.656,-.2677,0;

Duplicates CHEMBL5187067_p7;CHEMBL5198403_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187067_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187067_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187067_p7.sdf

Formula	C₂₄H₃₃FN₅O₂
MW	442.56
InChIKey	TVDHNIVPPBTXIA-BKYYIAOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.6188
PSA	53.35
MR	135.766
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.96796
PM7_Total_Energy_ev	-5373.73472
PM7_Electronic_Energy_ev	-51423.24137
PM7_Dipole_Debye	7.76598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.454
PM7_LUMO_Energy_ev	-3.411
PM7_COSMO_Area_square_ang	427.44
PM7_COSMO_Volue_cubic_ang	542.06
PM7_Electron_Affinity_ev	3.411
PM7_Ionization_Energy_ev	10.454
PM7_Energy_Gap_ev	7.043
PM7_Global_Hardness_ev	3.5215
PM7_Global_Softness_ev	0.28396989919068577
PM7_Chemical_Potential_ev	-6.9325
PM7_Electronigativity_ev	6.9325
PM7_Back_Donation_Energy_ev	-0.880375
PM7_Electrophilicity_ev	6.823733671730796
OPENEYE_Name	~{N}-(6-fluoro-2-pyridyl)-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]piperidine-1-carboxamide
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCN(c3cccc(n3)F)C(=O)N4CCCCC4)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCN(C(=O)N1CCCCC1)c1cccc(n1)F
InChI	1/C24H32FN5O2/c1-32-21-9-4-3-8-20(21)28-17-14-27(15-18-28)16-19-30(23-11-7-10-22(25)26-23)24(31)29-12-5-2-6-13-29/h3-4,7-11H,2,5-6,12-19H2,1H3/p+1/fC24H33FN5O2/h27H/q+1
InChI_3D	1S/C24H32FN5O2/c1-32-21-9-4-3-8-20(21)28-17-14-27(15-18-28)16-19-30(23-11-7-10-22(25)26-23)24(31)29-12-5-2-6-13-29/h3-4,7-11H,2,5-6,12-19H2,1H3/p+1
AuxInfo	1/1/N:22,13,1,2,14,15,3,4,5,7,6,16,17,20,21,23,18,19,24,8,9,11,10,12,32,25,28,26,27,29,30,31/E:(5,6)(12,13)(14,15)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;;;s13;s13;s14;s15;;;s18;s19;;;s23;d10s11;s8s18s19;s12s16s17;s20s21s23;s10s12s24;d12;s9s22;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:-9.269,1.7532,0;-9.9155,.9902,0;;-8.284,1.5805,0;-9.5736,.045,0;-.8675,.4975,0;.8675,.4975,0;-7.942,.6352,0;-8.5851,-.1373,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7379,3.0001,0;-5.0001,4.8707,0;-5,3.8707,0;-4.137,5.3758,0;-4.128,3.3707,0;-3.265,4.8758,0;-6.3172,1.2311,0;-6.6167,-.4777,0;-5.3272,1.0576,0;-5.6267,-.6512,0;-8.8891,-1.8425,0;-3.4641,.995,0;-2.5995,1.4976,0;0,2.0104,0;-6.9571,.4626,0;-3.2561,3.8707,0;-4.977,.1156,0;-1.735,2.0001,0;-.8734,3.5027,0;-8.2449,-1.0776,0;1.735,2.0001,0;-9.4391,2.2234,0;-10.4076,1.0787,0;0,-.5,0;-7.9625,1.9634,0;-9.8968,-.3365,0;-1.3001,.2469,0;1.3001,.2469,0;-5.1729,5.3399,0;-5.4923,4.7829,0;-5.4925,3.957,0;-5.1701,3.4005,0;-3.8171,5.7601,0;-4.4602,5.7572,0;-4.449,2.9873,0;-3.807,2.9873,0;-2.772,4.7923,0;-3.0963,5.3465,0;-6.7509,1.4798,0;-6.1471,1.7013,0;-6.6166,-.9777,0;-7.1092,-.5641,0;-5.3287,1.5576,0;-4.8352,1.1468,0;-5.1944,-.9024,0;-5.7981,-1.1209,0;-9.2715,-1.5203,0;-8.5067,-2.1646,0;-9.2113,-2.2249,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-4.656,-.2677,0;
Duplicates	CHEMBL5187067_p7;CHEMBL5198403_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187067_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187067_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187067_p7.sdf