CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15399 (12438)

Formula C₂₃H₂₄FN₉O

MW 461.5

InChIKey LQVXSNNAFNGRAH-OWVQZIOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.8161

PSA 116.13

MR 128.216

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.83484

PM7_Total_Energy_ev -5581.46706

PM7_Electronic_Energy_ev -50501.63352

PM7_Dipole_Debye 11.91233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 449.09

PM7_COSMO_Volue_cubic_ang 532.07

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -4.44

PM7_Electronigativity_ev 4.44

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 2.4890909090909092

OPENEYE_Name (2~{S})-1-[4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-~{N}-(6-fluoro-3-pyridyl)-2-methyl-pyrrolidine-2-carboxamide

SMILES c1cc2c(nc(nn2c1)N3CCCC3(C(=O)Nc4ccc(nc4)F)C)Nc5cc([nH]n5)C6CC6

Canonical_SMILES Fc1ccc(cn1)NC(=O)[C@]1(C)CCCN1c1nc(Nc2n[nH]c(c2)C2CC2)c2n(n1)ccc2

InChI 1/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/f/h26-27,29H

InChI_3D 1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1

AuxInfo 1/1/N:23,1,16,3,17,18,2,4,19,20,7,5,6,21,8,10,9,12,11,13,15,14,22,34,24,31,32,26,28,25,27,30,29,33/E:(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;;d1;s2d6;d3;d5;s5;s4;s9;;;;;s17;s16;s16;s10s17s18;s15s19;s22;s6d12;d11;d13s14;d14;s10s25;s7s9s27;s14s20s22;s8s15;s11s13;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s28;s31;s32;/rC:3.2858,.5022,0;-2.3079,-5.4095,0;2.6938,1.3168,0;-2.2095,-6.4046,0;-.0995,4.0085,0;-.5817,-5.2339,0;2.6938,-.3126,0;-1.4986,-4.822,0;1.736,1.0058,0;-1.0791,4.2171,0;.002,3.0137,0;-1.2926,-6.8165,0;.868,1.5137,0;;-.7912,-3.241,0;-2.4517,-.8386,0;-.6532,5.6908,0;-1.5511,6.131,0;-1.9511,-1.706,0;-1.7806,-.0974,0;-1.4843,5.1313,0;-.9708,-1.5002,0;.0292,-1.5014,0;-.474,-6.2332,0;-.9107,2.604,0;0,1.0058,0;.868,-.4979,0;-1.5823,3.3511,0;1.736,-.0013,0;-.8653,-.5012,0;-1.6013,-3.8273,0;.868,2.5137,0;.1216,-3.6494,0;-1.1943,-7.8117,0;3.7858,.5022,0;-2.764,-5.2046,0;2.8483,1.7923,0;-2.6155,-6.6966,0;.2726,4.3424,0;-.1771,-4.9401,0;2.8483,-.7881,0;-2.8565,-1.1321,0;-2.7856,-.4664,0;-.3587,6.0948,0;-.3063,5.3307,0;-2.0483,6.1846,0;-1.4122,6.6113,0;-1.7974,-2.1818,0;-2.408,-1.9089,0;-2.1849,.1968,0;-1.5311,.336,0;-1.9697,5.0115,0;.0286,-2.0014,0;.0297,-1.0014,0;.5292,-1.502,0;-2.0796,3.2998,0;-2.0577,-3.6231,0;1.301,2.7637,0;

Duplicates DB15399

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15399.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15399.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15399.sdf

Formula	C₂₃H₂₄FN₉O
MW	461.5
InChIKey	LQVXSNNAFNGRAH-OWVQZIOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.8161
PSA	116.13
MR	128.216
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.83484
PM7_Total_Energy_ev	-5581.46706
PM7_Electronic_Energy_ev	-50501.63352
PM7_Dipole_Debye	11.91233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	449.09
PM7_COSMO_Volue_cubic_ang	532.07
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-4.44
PM7_Electronigativity_ev	4.44
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	2.4890909090909092
OPENEYE_Name	(2~{S})-1-[4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-~{N}-(6-fluoro-3-pyridyl)-2-methyl-pyrrolidine-2-carboxamide
SMILES	c1cc2c(nc(nn2c1)N3CCCC3(C(=O)Nc4ccc(nc4)F)C)Nc5cc([nH]n5)C6CC6
Canonical_SMILES	Fc1ccc(cn1)NC(=O)[C@]1(C)CCCN1c1nc(Nc2n[nH]c(c2)C2CC2)c2n(n1)ccc2
InChI	1/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/f/h26-27,29H
InChI_3D	1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
AuxInfo	1/1/N:23,1,16,3,17,18,2,4,19,20,7,5,6,21,8,10,9,12,11,13,15,14,22,34,24,31,32,26,28,25,27,30,29,33/E:(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;;d1;s2d6;d3;d5;s5;s4;s9;;;;;s17;s16;s16;s10s17s18;s15s19;s22;s6d12;d11;d13s14;d14;s10s25;s7s9s27;s14s20s22;s8s15;s11s13;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s28;s31;s32;/rC:3.2858,.5022,0;-2.3079,-5.4095,0;2.6938,1.3168,0;-2.2095,-6.4046,0;-.0995,4.0085,0;-.5817,-5.2339,0;2.6938,-.3126,0;-1.4986,-4.822,0;1.736,1.0058,0;-1.0791,4.2171,0;.002,3.0137,0;-1.2926,-6.8165,0;.868,1.5137,0;;-.7912,-3.241,0;-2.4517,-.8386,0;-.6532,5.6908,0;-1.5511,6.131,0;-1.9511,-1.706,0;-1.7806,-.0974,0;-1.4843,5.1313,0;-.9708,-1.5002,0;.0292,-1.5014,0;-.474,-6.2332,0;-.9107,2.604,0;0,1.0058,0;.868,-.4979,0;-1.5823,3.3511,0;1.736,-.0013,0;-.8653,-.5012,0;-1.6013,-3.8273,0;.868,2.5137,0;.1216,-3.6494,0;-1.1943,-7.8117,0;3.7858,.5022,0;-2.764,-5.2046,0;2.8483,1.7923,0;-2.6155,-6.6966,0;.2726,4.3424,0;-.1771,-4.9401,0;2.8483,-.7881,0;-2.8565,-1.1321,0;-2.7856,-.4664,0;-.3587,6.0948,0;-.3063,5.3307,0;-2.0483,6.1846,0;-1.4122,6.6113,0;-1.7974,-2.1818,0;-2.408,-1.9089,0;-2.1849,.1968,0;-1.5311,.336,0;-1.9697,5.0115,0;.0286,-2.0014,0;.0297,-1.0014,0;.5292,-1.502,0;-2.0796,3.2998,0;-2.0577,-3.6231,0;1.301,2.7637,0;
Duplicates	DB15399
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15399.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15399.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15399.sdf