CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15295_t1 (12366)

Formula C₂₃H₁₈FN₅O₂

MW 415.43

InChIKey HDXDQPRPFRKGKZ-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.9016

PSA 96.7

MR 116.526

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.58253

PM7_Total_Energy_ev -5053.07233

PM7_Electronic_Energy_ev -42698.74616

PM7_Dipole_Debye 9.8434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 397.96

PM7_COSMO_Volue_cubic_ang 472.64

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 3.2500562268803947

OPENEYE_Name 3-(3-fluorophenyl)-2-[(1~{S})-1-(7~{H}-purin-6-ylamino)propyl]chromen-4-one

SMILES c1ccc2c(c1)c(=O)c(c(o2)C(CC)Nc3c4c(ncn3)nc[nH]4)c5cccc(c5)F

Canonical_SMILES CC[C@@H](c1oc2ccccc2c(=O)c1c1cccc(c1)F)Nc1ncnc2c1[nH]cn2

InChI 1/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/f/h25,29H

InChI_3D 1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,5,7,4,6,8,10,9,11,15,12,23,14,18,13,19,20,16,17,31,26,27,24,25,28,29,30/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;s5d8;d4;;d6s12;d7s8;d13;s13;s11;s12s18;d18;;s21;s20s22;d9s16;s9d17;s10s13;d10s16;s17s23;d19;s14s20;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s23;s26;s28;/rC:2.1377,5.7295,0;2.6426,4.8598,0;-4.122,3.119,0;1.1371,5.7243,0;-3.122,3.123,0;2.147,3.9846,0;-4.6256,3.989,0;-3.124,4.8582,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.6204,3.9882,0;.6357,4.8591,0;.868,-.5079,0;1.14,3.9876,0;-4.1291,4.863,0;.868,-1.515,0;;-.8704,3.9876,0;-.3658,4.8582,0;-.366,3.116,0;-1.866,.5179,0;-1.366,1.384,0;-.866,2.25,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1.75,0;-.8654,5.7244,0;.6431,3.115,0;-4.6301,5.7284,0;2.3861,6.1635,0;3.1426,4.8624,0;-4.3709,2.6854,0;.8863,6.1569,0;-2.8715,2.6903,0;2.3981,3.5522,0;-5.1256,3.987,0;-2.8732,5.2907,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.433,.2679,0;-2.299,.7679,0;-2.116,.0849,0;-.933,1.134,0;-1.799,1.634,0;-1.299,2.5,0;1.9803,.2786,0;.433,2,0;

Duplicates DB15295_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15295_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15295_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15295_t1.sdf

Formula	C₂₃H₁₈FN₅O₂
MW	415.43
InChIKey	HDXDQPRPFRKGKZ-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.9016
PSA	96.7
MR	116.526
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.58253
PM7_Total_Energy_ev	-5053.07233
PM7_Electronic_Energy_ev	-42698.74616
PM7_Dipole_Debye	9.8434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	397.96
PM7_COSMO_Volue_cubic_ang	472.64
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	3.2500562268803947
OPENEYE_Name	3-(3-fluorophenyl)-2-[(1~{S})-1-(7~{H}-purin-6-ylamino)propyl]chromen-4-one
SMILES	c1ccc2c(c1)c(=O)c(c(o2)C(CC)Nc3c4c(ncn3)nc[nH]4)c5cccc(c5)F
Canonical_SMILES	CC[C@@H](c1oc2ccccc2c(=O)c1c1cccc(c1)F)Nc1ncnc2c1[nH]cn2
InChI	1/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/f/h25,29H
InChI_3D	1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,5,7,4,6,8,10,9,11,15,12,23,14,18,13,19,20,16,17,31,26,27,24,25,28,29,30/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;s5d8;d4;;d6s12;d7s8;d13;s13;s11;s12s18;d18;;s21;s20s22;d9s16;s9d17;s10s13;d10s16;s17s23;d19;s14s20;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s23;s26;s28;/rC:2.1377,5.7295,0;2.6426,4.8598,0;-4.122,3.119,0;1.1371,5.7243,0;-3.122,3.123,0;2.147,3.9846,0;-4.6256,3.989,0;-3.124,4.8582,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.6204,3.9882,0;.6357,4.8591,0;.868,-.5079,0;1.14,3.9876,0;-4.1291,4.863,0;.868,-1.515,0;;-.8704,3.9876,0;-.3658,4.8582,0;-.366,3.116,0;-1.866,.5179,0;-1.366,1.384,0;-.866,2.25,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1.75,0;-.8654,5.7244,0;.6431,3.115,0;-4.6301,5.7284,0;2.3861,6.1635,0;3.1426,4.8624,0;-4.3709,2.6854,0;.8863,6.1569,0;-2.8715,2.6903,0;2.3981,3.5522,0;-5.1256,3.987,0;-2.8732,5.2907,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.433,.2679,0;-2.299,.7679,0;-2.116,.0849,0;-.933,1.134,0;-1.799,1.634,0;-1.299,2.5,0;1.9803,.2786,0;.433,2,0;
Duplicates	DB15295_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15295_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15295_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15295_t1.sdf