CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187475 (2529395)

Formula C₂₃H₂₄FN₅O

MW 405.48

InChIKey NLSJUVOHWRQBOE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.40508

PSA 74.07

MR 118.47

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.99202

PM7_Total_Energy_ev -4839.00767

PM7_Electronic_Energy_ev -40972.13504

PM7_Dipole_Debye 8.53265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 421.56

PM7_COSMO_Volue_cubic_ang 486.44

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 3.112003859816915

OPENEYE_Name 3-[(1~{R})-1-[(6-fluoro-4-methyl-7-morpholino-phthalazin-1-yl)amino]ethyl]-2-methyl-benzonitrile

SMILES C(#N)c1cccc(c1C)C(C)Nc2c3cc(c(cc3c(nn2)C)F)N4CCOCC4

Canonical_SMILES N#Cc1cccc(c1C)[C@H](Nc1nnc(c2c1cc(N1CCOCC1)c(c2)F)C)C

InChI 1/C23H24FN5O/c1-14-17(13-25)5-4-6-18(14)15(2)26-23-20-12-22(29-7-9-30-10-8-29)21(24)11-19(20)16(3)27-28-23/h4-6,11-12,15H,7-10H2,1-3H3,(H,26,28)/f/h26H

InChI_3D 1S/C23H24FN5O/c1-14-17(13-25)5-4-6-18(14)15(2)26-23-20-12-22(29-7-9-30-10-8-29)21(24)11-19(20)16(3)27-28-23/h4-6,11-12,15H,7-10H2,1-3H3,(H,26,28)/t15-/m1/s1

AuxInfo 1/1/N:20,22,21,2,3,4,16,17,18,19,6,5,1,11,23,14,7,10,9,8,13,12,15,30,24,28,25,26,27,29/E:(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1s3;d5;d6s8;d4;d7s10;s5;s6d12;s9;s8;;;s16;s17;s11;s14;;s10s22;t1;d14;d15s25;s12s16s17;s15s23;s18s19;s13;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s28;/rC:7.5817,2.4053,0;5.8355,4.3956,0;6.7057,3.903,0;4.9708,3.8932,0;.8679,.5078,0;.8679,-1.5035,0;6.7114,2.8978,0;1.7358,0,0;1.7371,-1.0057,0;4.9764,2.8881,0;5.8468,2.3852,0;;0,-1.0057,0;2.6038,-1.5046,0;2.6012,.5067,0;-1.7306,-.0075,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7394,1.9976,0;5.8524,1.3853,0;2.6037,-2.5046,0;2.9609,2.8737,0;3.4632,2.009,0;8.4519,1.9127,0;3.4748,-1.0035,0;3.4735,.0022,0;-.8675,.4975,0;2.5985,1.5067,0;-2.6114,1.4977,0;-.8653,-1.5069,0;5.8326,4.8956,0;7.137,4.1561,0;4.5367,4.1414,0;.8679,1.0078,0;.8677,-2.0035,0;-1.4074,-.389,0;-2.0505,-.3918,0;-.6974,1.9677,0;-.375,1.4112,0;-2.7713,.0219,0;-3.0956,.576,0;-2.0604,2.381,0;-1.4184,2.3809,0;5.3524,1.3824,0;6.3524,1.3881,0;5.8552,.8853,0;3.1037,-2.5047,0;2.1037,-2.5045,0;2.6036,-3.0046,0;2.5286,2.6225,0;3.3932,3.1249,0;2.7097,3.306,0;3.7144,1.5767,0;2.1648,1.7555,0;

Duplicates CHEMBL5187475

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187475.sdf

Formula	C₂₃H₂₄FN₅O
MW	405.48
InChIKey	NLSJUVOHWRQBOE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.40508
PSA	74.07
MR	118.47
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.99202
PM7_Total_Energy_ev	-4839.00767
PM7_Electronic_Energy_ev	-40972.13504
PM7_Dipole_Debye	8.53265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	421.56
PM7_COSMO_Volue_cubic_ang	486.44
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	3.112003859816915
OPENEYE_Name	3-[(1~{R})-1-[(6-fluoro-4-methyl-7-morpholino-phthalazin-1-yl)amino]ethyl]-2-methyl-benzonitrile
SMILES	C(#N)c1cccc(c1C)C(C)Nc2c3cc(c(cc3c(nn2)C)F)N4CCOCC4
Canonical_SMILES	N#Cc1cccc(c1C)[C@H](Nc1nnc(c2c1cc(N1CCOCC1)c(c2)F)C)C
InChI	1/C23H24FN5O/c1-14-17(13-25)5-4-6-18(14)15(2)26-23-20-12-22(29-7-9-30-10-8-29)21(24)11-19(20)16(3)27-28-23/h4-6,11-12,15H,7-10H2,1-3H3,(H,26,28)/f/h26H
InChI_3D	1S/C23H24FN5O/c1-14-17(13-25)5-4-6-18(14)15(2)26-23-20-12-22(29-7-9-30-10-8-29)21(24)11-19(20)16(3)27-28-23/h4-6,11-12,15H,7-10H2,1-3H3,(H,26,28)/t15-/m1/s1
AuxInfo	1/1/N:20,22,21,2,3,4,16,17,18,19,6,5,1,11,23,14,7,10,9,8,13,12,15,30,24,28,25,26,27,29/E:(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1s3;d5;d6s8;d4;d7s10;s5;s6d12;s9;s8;;;s16;s17;s11;s14;;s10s22;t1;d14;d15s25;s12s16s17;s15s23;s18s19;s13;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s28;/rC:7.5817,2.4053,0;5.8355,4.3956,0;6.7057,3.903,0;4.9708,3.8932,0;.8679,.5078,0;.8679,-1.5035,0;6.7114,2.8978,0;1.7358,0,0;1.7371,-1.0057,0;4.9764,2.8881,0;5.8468,2.3852,0;;0,-1.0057,0;2.6038,-1.5046,0;2.6012,.5067,0;-1.7306,-.0075,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7394,1.9976,0;5.8524,1.3853,0;2.6037,-2.5046,0;2.9609,2.8737,0;3.4632,2.009,0;8.4519,1.9127,0;3.4748,-1.0035,0;3.4735,.0022,0;-.8675,.4975,0;2.5985,1.5067,0;-2.6114,1.4977,0;-.8653,-1.5069,0;5.8326,4.8956,0;7.137,4.1561,0;4.5367,4.1414,0;.8679,1.0078,0;.8677,-2.0035,0;-1.4074,-.389,0;-2.0505,-.3918,0;-.6974,1.9677,0;-.375,1.4112,0;-2.7713,.0219,0;-3.0956,.576,0;-2.0604,2.381,0;-1.4184,2.3809,0;5.3524,1.3824,0;6.3524,1.3881,0;5.8552,.8853,0;3.1037,-2.5047,0;2.1037,-2.5045,0;2.6036,-3.0046,0;2.5286,2.6225,0;3.3932,3.1249,0;2.7097,3.306,0;3.7144,1.5767,0;2.1648,1.7555,0;
Duplicates	CHEMBL5187475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187475.sdf