CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196896_p0 (2539744)

Formula C₂₅H₂₉F₂N₃O₂

MW 441.52

InChIKey AAYUZSVKGJTWLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.43

logP 4.9766

PSA 58.36

MR 122.973

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.58864

PM7_Total_Energy_ev -5541.4689

PM7_Electronic_Energy_ev -50138.53143

PM7_Dipole_Debye 2.87033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 412.92

PM7_COSMO_Volue_cubic_ang 553.94

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 3.180646407416946

OPENEYE_Name 2-[6-[ethyl-[(3-fluorophenyl)methyl]amino]hexyl]-6-(5-fluoro-2-hydroxy-phenyl)pyridazin-3-one

SMILES c1cc(cc(c1)F)CN(CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)F

Canonical_SMILES CCN(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

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

AuxInfo 1/0/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/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.467,10.0077,0;-2.5988,9.5114,0;3.4677,-.0035,0;-3.4685,11.0129,0;3.4678,-1.0087,0;1.7328,-1.0088,0;-1.7335,11.0154,0;1.7327,-.0036,0;-1.732,10.0102,0;2.6002,.494,0;2.6003,-1.5164,0;-2.6017,11.5218,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7321,10.0102,0;-.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;.866,9.5102,0;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;-2.6032,12.5218,0;-3.8993,9.7564,0;-2.5981,9.0114,0;3.9004,.2472,0;-3.9026,11.261,0;3.9016,-1.2574,0;1.2991,-1.2575,0;-1.3001,11.2647,0;0,-.5,0;-1.3001,.247,0;1.4821,10.4432,0;1.9821,9.5772,0;2.1651,10.2602,0;-.616,9.9432,0;-1.116,9.0772,0;.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;1.116,9.0772,0;.616,9.9432,0;-.5,8.0102,0;.5,8.0102,0;2.1671,1.7439,0;

Duplicates CHEMBL5196896_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196896_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196896_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196896_p0.sdf

Formula	C₂₅H₂₉F₂N₃O₂
MW	441.52
InChIKey	AAYUZSVKGJTWLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.43
logP	4.9766
PSA	58.36
MR	122.973
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.58864
PM7_Total_Energy_ev	-5541.4689
PM7_Electronic_Energy_ev	-50138.53143
PM7_Dipole_Debye	2.87033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	412.92
PM7_COSMO_Volue_cubic_ang	553.94
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	3.180646407416946
OPENEYE_Name	2-[6-[ethyl-[(3-fluorophenyl)methyl]amino]hexyl]-6-(5-fluoro-2-hydroxy-phenyl)pyridazin-3-one
SMILES	c1cc(cc(c1)F)CN(CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)F
Canonical_SMILES	CCN(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
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
AuxInfo	1/0/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/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.467,10.0077,0;-2.5988,9.5114,0;3.4677,-.0035,0;-3.4685,11.0129,0;3.4678,-1.0087,0;1.7328,-1.0088,0;-1.7335,11.0154,0;1.7327,-.0036,0;-1.732,10.0102,0;2.6002,.494,0;2.6003,-1.5164,0;-2.6017,11.5218,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7321,10.0102,0;-.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;.866,9.5102,0;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;-2.6032,12.5218,0;-3.8993,9.7564,0;-2.5981,9.0114,0;3.9004,.2472,0;-3.9026,11.261,0;3.9016,-1.2574,0;1.2991,-1.2575,0;-1.3001,11.2647,0;0,-.5,0;-1.3001,.247,0;1.4821,10.4432,0;1.9821,9.5772,0;2.1651,10.2602,0;-.616,9.9432,0;-1.116,9.0772,0;.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;1.116,9.0772,0;.616,9.9432,0;-.5,8.0102,0;.5,8.0102,0;2.1671,1.7439,0;
Duplicates	CHEMBL5196896_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196896_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196896_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196896_p0.sdf