CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194681_p0 (2537312)

Formula C₂₅H₂₉ClFN₃O₂

MW 457.98

InChIKey CVHQOWWZVAISNE-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 5.91

logP 5.4909

PSA 58.36

MR 128.025

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.69625

PM7_Total_Energy_ev -5342.82952

PM7_Electronic_Energy_ev -49772.16885

PM7_Dipole_Debye 3.20902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 424.6

PM7_COSMO_Volue_cubic_ang 567.06

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 3.1865888717156103

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

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

Canonical_SMILES CCN(Cc1cccc(c1)F)CCCCCCn1nc(ccc1=O)c1cc(Cl)ccc1O

InChI 1/C25H29ClFN3O2/c1-2-29(18-19-8-7-9-21(27)16-19)14-5-3-4-6-15-30-25(32)13-11-23(28-30)22-17-20(26)10-12-24(22)31/h7-13,16-17,31H,2-6,14-15,18H2,1H3

InChI_3D 1S/C25H29ClFN3O2/c1-2-29(18-19-8-7-9-21(27)16-19)14-5-3-4-6-15-30-25(32)13-11-23(28-30)22-17-20(26)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:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d8;d4s7;s5d6;;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;-2.6017,11.5218,0;2.6003,-1.5164,0;;-.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;-2.6032,12.5218,0;2.6004,-2.5164,0;-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 CHEMBL5194681_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194681_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194681_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194681_p0.sdf

Formula	C₂₅H₂₉ClFN₃O₂
MW	457.98
InChIKey	CVHQOWWZVAISNE-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	5.91
logP	5.4909
PSA	58.36
MR	128.025
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.69625
PM7_Total_Energy_ev	-5342.82952
PM7_Electronic_Energy_ev	-49772.16885
PM7_Dipole_Debye	3.20902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	424.6
PM7_COSMO_Volue_cubic_ang	567.06
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	3.1865888717156103
OPENEYE_Name	6-(5-chloro-2-hydroxy-phenyl)-2-[6-[ethyl-[(3-fluorophenyl)methyl]amino]hexyl]pyridazin-3-one
SMILES	c1cc(cc(c1)F)CN(CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)Cl
Canonical_SMILES	CCN(Cc1cccc(c1)F)CCCCCCn1nc(ccc1=O)c1cc(Cl)ccc1O
InChI	1/C25H29ClFN3O2/c1-2-29(18-19-8-7-9-21(27)16-19)14-5-3-4-6-15-30-25(32)13-11-23(28-30)22-17-20(26)10-12-24(22)31/h7-13,16-17,31H,2-6,14-15,18H2,1H3
InChI_3D	1S/C25H29ClFN3O2/c1-2-29(18-19-8-7-9-21(27)16-19)14-5-3-4-6-15-30-25(32)13-11-23(28-30)22-17-20(26)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:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d8;d4s7;s5d6;;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;-2.6017,11.5218,0;2.6003,-1.5164,0;;-.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;-2.6032,12.5218,0;2.6004,-2.5164,0;-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	CHEMBL5194681_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194681_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194681_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194681_p0.sdf