CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16308_s0 (12994)

Formula C₂₂H₂₃FN₄

MW 362.45

InChIKey LECZXZOBEZITCL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 5.2378

PSA 41.05

MR 110.754

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.14382

PM7_Total_Energy_ev -4222.8725

PM7_Electronic_Energy_ev -35947.59312

PM7_Dipole_Debye 4.314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -0.302

PM7_COSMO_Area_square_ang 362.96

PM7_COSMO_Volue_cubic_ang 446.9

PM7_Electron_Affinity_ev 0.302

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 2.335276458951533

OPENEYE_Name ~{N}-(4-fluorophenyl)-4,5-dimethyl-6-[(1~{R},2~{R})-1-methyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]pyrimidin-2-amine

SMILES c1ccc2c(c1)CCN(C2C)c3c(c(nc(n3)Nc4ccc(cc4)F)C)C

Canonical_SMILES Fc1ccc(cc1)Nc1nc(c(c(n1)C)C)N1CCc2c([C@H]1C)cccc2

InChI 1/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)/t16-/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,7,8,5,6,17,18,11,14,19,9,13,12,10,15,16,27,23,26,24,25/E:(8,9)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;;s5d6;s7d8;d11;s11;;s9;s17;s10;s11;s14;s19;s14d16;d15s16;s15s18s19;s12s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;8.4571,-.1525,0;6.7221,-.1382,0;8.4488,-1.1576,0;6.7139,-1.1434,0;1.7371,0,0;1.7414,1.0089,0;5.0076,2.8683,0;7.5937,.3521,0;7.5772,-1.6582,0;5.8807,3.3662,0;5.005,1.8683,0;6.74,1.8592,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.1435,3.3717,0;5.8831,4.3662,0;1.9711,2.2797,0;6.7512,2.8641,0;5.8669,1.3613,0;3.4848,1.0014,0;7.6019,1.3521,0;7.5689,-2.6582,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;8.8918,.0946,0;6.2916,.116,0;8.8805,-1.4099,0;6.2781,-1.3885,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;4.3952,3.8037,0;3.8918,2.9397,0;3.7115,3.6234,0;5.3831,4.3674,0;6.3831,4.365,0;5.8843,4.8662,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;8.037,1.5985,0;

Duplicates DB16308_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16308_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16308_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16308_s0.sdf

Formula	C₂₂H₂₃FN₄
MW	362.45
InChIKey	LECZXZOBEZITCL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	5.2378
PSA	41.05
MR	110.754
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.14382
PM7_Total_Energy_ev	-4222.8725
PM7_Electronic_Energy_ev	-35947.59312
PM7_Dipole_Debye	4.314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-0.302
PM7_COSMO_Area_square_ang	362.96
PM7_COSMO_Volue_cubic_ang	446.9
PM7_Electron_Affinity_ev	0.302
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	2.335276458951533
OPENEYE_Name	~{N}-(4-fluorophenyl)-4,5-dimethyl-6-[(1~{R},2~{R})-1-methyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]pyrimidin-2-amine
SMILES	c1ccc2c(c1)CCN(C2C)c3c(c(nc(n3)Nc4ccc(cc4)F)C)C
Canonical_SMILES	Fc1ccc(cc1)Nc1nc(c(c(n1)C)C)N1CCc2c([C@H]1C)cccc2
InChI	1/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)/t16-/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,7,8,5,6,17,18,11,14,19,9,13,12,10,15,16,27,23,26,24,25/E:(8,9)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;;s5d6;s7d8;d11;s11;;s9;s17;s10;s11;s14;s19;s14d16;d15s16;s15s18s19;s12s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;8.4571,-.1525,0;6.7221,-.1382,0;8.4488,-1.1576,0;6.7139,-1.1434,0;1.7371,0,0;1.7414,1.0089,0;5.0076,2.8683,0;7.5937,.3521,0;7.5772,-1.6582,0;5.8807,3.3662,0;5.005,1.8683,0;6.74,1.8592,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.1435,3.3717,0;5.8831,4.3662,0;1.9711,2.2797,0;6.7512,2.8641,0;5.8669,1.3613,0;3.4848,1.0014,0;7.6019,1.3521,0;7.5689,-2.6582,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;8.8918,.0946,0;6.2916,.116,0;8.8805,-1.4099,0;6.2781,-1.3885,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;4.3952,3.8037,0;3.8918,2.9397,0;3.7115,3.6234,0;5.3831,4.3674,0;6.3831,4.365,0;5.8843,4.8662,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;8.037,1.5985,0;
Duplicates	DB16308_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16308_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16308_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16308_s0.sdf