CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188135_p0_t0 (2530084)

Formula C₂₅H₂₉FN₄O₄

MW 468.53

InChIKey NCXQHNBQBRMVCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 5.1603

PSA 108.02

MR 130.257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.14029

PM7_Total_Energy_ev -5849.75971

PM7_Electronic_Energy_ev -54586.5203

PM7_Dipole_Debye 6.43173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 433.24

PM7_COSMO_Volue_cubic_ang 577.44

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 3.4814478784704033

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

SMILES c1cc(cc(c1)F)CN(CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)[N+](=O)[O-]

Canonical_SMILES CCN(Cc1cccc(c1)F)CCCCCCn1nc(ccc1=O)c1cc(ccc1O)[N](=O)O

InChI 1/C25H29FN4O4/c1-2-28(18-19-8-7-9-20(26)16-19)14-5-3-4-6-15-29-25(32)13-11-23(27-29)22-17-21(30(33)34)10-12-24(22)31/h7-13,16-17,31H,2-6,14-15,18H2,1H3

InChI_3D 1S/C25H30FN4O4/c1-2-28(18-19-8-7-9-20(26)16-19)14-5-3-4-6-15-29-25(32)13-11-23(27-29)22-17-21(30(33)34)10-12-24(22)31/h7-13,16-17,31H,2-6,14-15,18H2,1H3,(H,33,34)

AuxInfo 1/0/N:17,24,20,19,22,21,1,2,5,3,13,4,14,25,23,7,6,18,9,12,10,8,15,11,16,34,26,28,27,29,33,31,30,32/E:(33,34)/CRV:30.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s2d7;s3d6;s4d8;d5s7;;d13;s8s13;s14;;s9;;s19;s19;s20;s21;s17;s22;d15;s16s23s26;s18s24s25;s10;s29;d16;d29;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;s33;/rC:-3.467,10.0077,0;-2.5988,9.5114,0;3.4723,-1.0008,0;2.6026,-1.5048,0;-3.4685,11.0129,0;2.6025,.5004,0;-1.7335,11.0154,0;1.7327,-.0036,0;-1.732,10.0102,0;3.4679,-.0008,0;1.7284,-1.0087,0;-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;4.3331,.5006,0;4.3315,1.5006,0;-1.7349,2.0002,0;5.1999,.0019,0;.8631,-1.5101,0;-2.6032,12.5218,0;-3.8993,9.7564,0;-2.5981,9.0114,0;3.9061,-1.2495,0;2.6048,-2.0048,0;-3.9026,11.261,0;2.6024,1.0004,0;-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;.8639,-2.0101,0;

Duplicates CHEMBL5188135_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188135_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188135_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188135_p0_t0.sdf

Formula	C₂₅H₂₉FN₄O₄
MW	468.53
InChIKey	NCXQHNBQBRMVCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	5.1603
PSA	108.02
MR	130.257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.14029
PM7_Total_Energy_ev	-5849.75971
PM7_Electronic_Energy_ev	-54586.5203
PM7_Dipole_Debye	6.43173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	433.24
PM7_COSMO_Volue_cubic_ang	577.44
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	3.4814478784704033
OPENEYE_Name	2-[6-[ethyl-[(3-fluorophenyl)methyl]amino]hexyl]-6-(2-hydroxy-5-nitro-phenyl)pyridazin-3-one
SMILES	c1cc(cc(c1)F)CN(CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)[N+](=O)[O-]
Canonical_SMILES	CCN(Cc1cccc(c1)F)CCCCCCn1nc(ccc1=O)c1cc(ccc1O)[N](=O)O
InChI	1/C25H29FN4O4/c1-2-28(18-19-8-7-9-20(26)16-19)14-5-3-4-6-15-29-25(32)13-11-23(27-29)22-17-21(30(33)34)10-12-24(22)31/h7-13,16-17,31H,2-6,14-15,18H2,1H3
InChI_3D	1S/C25H30FN4O4/c1-2-28(18-19-8-7-9-20(26)16-19)14-5-3-4-6-15-29-25(32)13-11-23(27-29)22-17-21(30(33)34)10-12-24(22)31/h7-13,16-17,31H,2-6,14-15,18H2,1H3,(H,33,34)
AuxInfo	1/0/N:17,24,20,19,22,21,1,2,5,3,13,4,14,25,23,7,6,18,9,12,10,8,15,11,16,34,26,28,27,29,33,31,30,32/E:(33,34)/CRV:30.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s2d7;s3d6;s4d8;d5s7;;d13;s8s13;s14;;s9;;s19;s19;s20;s21;s17;s22;d15;s16s23s26;s18s24s25;s10;s29;d16;d29;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;s33;/rC:-3.467,10.0077,0;-2.5988,9.5114,0;3.4723,-1.0008,0;2.6026,-1.5048,0;-3.4685,11.0129,0;2.6025,.5004,0;-1.7335,11.0154,0;1.7327,-.0036,0;-1.732,10.0102,0;3.4679,-.0008,0;1.7284,-1.0087,0;-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;4.3331,.5006,0;4.3315,1.5006,0;-1.7349,2.0002,0;5.1999,.0019,0;.8631,-1.5101,0;-2.6032,12.5218,0;-3.8993,9.7564,0;-2.5981,9.0114,0;3.9061,-1.2495,0;2.6048,-2.0048,0;-3.9026,11.261,0;2.6024,1.0004,0;-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;.8639,-2.0101,0;
Duplicates	CHEMBL5188135_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188135_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188135_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188135_p0_t0.sdf