CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196896_p7 (2539745)

Formula C₂₅H₃₀F₂N₃O₂

MW 442.53

InChIKey AAYUZSVKGJTWLP-UCMGFWBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.43

logP 3.5595

PSA 59.56

MR 124.231

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.70389

PM7_Total_Energy_ev -5549.02458

PM7_Electronic_Energy_ev -50310.99992

PM7_Dipole_Debye 17.85003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.148

PM7_LUMO_Energy_ev -3.976

PM7_COSMO_Area_square_ang 418.1

PM7_COSMO_Volue_cubic_ang 559.46

PM7_Electron_Affinity_ev 3.976

PM7_Ionization_Energy_ev 11.148

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -7.562

PM7_Electronigativity_ev 7.562

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 7.973207473508087

OPENEYE_Name (~{S})-ethyl-[6-[3-(5-fluoro-2-hydroxy-phenyl)-6-oxo-pyridazin-1-yl]hexyl]-[(3-fluorophenyl)methyl]ammonium

SMILES c1cc(cc(c1)F)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)F

Canonical_SMILES CC[N@H+](Cc1cccc(c1)F)CCCCCCn1nc(ccc1=O)c1cc(F)ccc1O

InChI 1/C25H29F2N3O2/c1-2-29(18-19-8-7-9-20(26)16-19)14-5-3-4-6-15-30-25(32)13-11-23(28-30)22-17-21(27)10-12-24(22)31/h7-13,16-17,31H,2-6,14-15,18H2,1H3/p+1/fC25H30F2N3O2/h29H/q+1

InChI_3D 1S/C25H29F2N3O2/c1-2-29(18-19-8-7-9-20(26)16-19)14-5-3-4-6-15-30-25(32)13-11-23(28-30)22-17-21(27)10-12-24(22)31/h7-13,16-17,31H,2-6,14-15,18H2,1H3/p+1

AuxInfo 1/1/N:17,24,20,19,22,21,1,2,4,5,13,3,14,25,23,7,6,18,9,12,11,8,15,10,16,32,31,26,28,27,30,29/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d8;s5d6;d4s7;;d13;s8s13;s14;;s9;;s19;s19;s20;s21;s17;s22;d15;s16s23s26;s18s24s25;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s28;/rC:3.5013,9.8799,0;2.5013,9.8755,0;3.4677,-.0035,0;4.0052,9.0101,0;3.4678,-1.0087,0;1.7328,-1.0088,0;2.5039,8.1404,0;1.7327,-.0036,0;2,9.0102,0;2.6002,.494,0;2.6003,-1.5164,0;3.509,8.1359,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;0,11.0102,0;1,9.0102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;0,10.0102,0;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;0,9.0102,0;-1.7349,2.0002,0;2.6001,1.494,0;2.6004,-2.5164,0;4.0103,7.2706,0;3.75,10.3136,0;2.2506,10.3082,0;3.9004,.2472,0;4.5052,9.0123,0;3.9016,-1.2574,0;1.2991,-1.2575,0;2.2532,7.7078,0;0,-.5,0;-1.3001,.247,0;.5,11.0102,0;-.5,11.0102,0;0,11.5102,0;1,8.5102,0;1,9.5102,0;-.5,5.0102,0;.5,5.0102,0;.5,6.0102,0;-.5,6.0102,0;-.5,4.0102,0;.5,4.0102,0;.5,7.0102,0;-.5,7.0102,0;.5,3.0102,0;-.5,3.0102,0;-.5,10.0102,0;.5,10.0102,0;.5,8.0102,0;-.5,8.0102,0;2.1671,1.7439,0;-.5,9.0102,0;

Duplicates CHEMBL5196896_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196896_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196896_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196896_p7.sdf

Formula	C₂₅H₃₀F₂N₃O₂
MW	442.53
InChIKey	AAYUZSVKGJTWLP-UCMGFWBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.43
logP	3.5595
PSA	59.56
MR	124.231
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.70389
PM7_Total_Energy_ev	-5549.02458
PM7_Electronic_Energy_ev	-50310.99992
PM7_Dipole_Debye	17.85003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.148
PM7_LUMO_Energy_ev	-3.976
PM7_COSMO_Area_square_ang	418.1
PM7_COSMO_Volue_cubic_ang	559.46
PM7_Electron_Affinity_ev	3.976
PM7_Ionization_Energy_ev	11.148
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-7.562
PM7_Electronigativity_ev	7.562
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	7.973207473508087
OPENEYE_Name	(~{S})-ethyl-[6-[3-(5-fluoro-2-hydroxy-phenyl)-6-oxo-pyridazin-1-yl]hexyl]-[(3-fluorophenyl)methyl]ammonium
SMILES	c1cc(cc(c1)F)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)F
Canonical_SMILES	CC[N@H+](Cc1cccc(c1)F)CCCCCCn1nc(ccc1=O)c1cc(F)ccc1O
InChI	1/C25H29F2N3O2/c1-2-29(18-19-8-7-9-20(26)16-19)14-5-3-4-6-15-30-25(32)13-11-23(28-30)22-17-21(27)10-12-24(22)31/h7-13,16-17,31H,2-6,14-15,18H2,1H3/p+1/fC25H30F2N3O2/h29H/q+1
InChI_3D	1S/C25H29F2N3O2/c1-2-29(18-19-8-7-9-20(26)16-19)14-5-3-4-6-15-30-25(32)13-11-23(28-30)22-17-21(27)10-12-24(22)31/h7-13,16-17,31H,2-6,14-15,18H2,1H3/p+1
AuxInfo	1/1/N:17,24,20,19,22,21,1,2,4,5,13,3,14,25,23,7,6,18,9,12,11,8,15,10,16,32,31,26,28,27,30,29/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d8;s5d6;d4s7;;d13;s8s13;s14;;s9;;s19;s19;s20;s21;s17;s22;d15;s16s23s26;s18s24s25;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s28;/rC:3.5013,9.8799,0;2.5013,9.8755,0;3.4677,-.0035,0;4.0052,9.0101,0;3.4678,-1.0087,0;1.7328,-1.0088,0;2.5039,8.1404,0;1.7327,-.0036,0;2,9.0102,0;2.6002,.494,0;2.6003,-1.5164,0;3.509,8.1359,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;0,11.0102,0;1,9.0102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;0,10.0102,0;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;0,9.0102,0;-1.7349,2.0002,0;2.6001,1.494,0;2.6004,-2.5164,0;4.0103,7.2706,0;3.75,10.3136,0;2.2506,10.3082,0;3.9004,.2472,0;4.5052,9.0123,0;3.9016,-1.2574,0;1.2991,-1.2575,0;2.2532,7.7078,0;0,-.5,0;-1.3001,.247,0;.5,11.0102,0;-.5,11.0102,0;0,11.5102,0;1,8.5102,0;1,9.5102,0;-.5,5.0102,0;.5,5.0102,0;.5,6.0102,0;-.5,6.0102,0;-.5,4.0102,0;.5,4.0102,0;.5,7.0102,0;-.5,7.0102,0;.5,3.0102,0;-.5,3.0102,0;-.5,10.0102,0;.5,10.0102,0;.5,8.0102,0;-.5,8.0102,0;2.1671,1.7439,0;-.5,9.0102,0;
Duplicates	CHEMBL5196896_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196896_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196896_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196896_p7.sdf