CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15233_p0 (12327)

Formula C₂₆H₂₇FN₁₀

MW 498.57

InChIKey DWYRIWUZIJHQKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.438

PSA 106.29

MR 144.366

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.64729

PM7_Total_Energy_ev -5881.64373

PM7_Electronic_Energy_ev -52454.90069

PM7_Dipole_Debye 3.59904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 501.34

PM7_COSMO_Volue_cubic_ang 578.57

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 2.551096538991113

OPENEYE_Name (1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

SMILES c1cc(ccc1C(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)(C)N)F

Canonical_SMILES Fc1ccc(cc1)[C@@](c1cnc(nc1)N1CCN(CC1)c1ncnn2c1cc(c2)c1cnn(c1)C)(N)C

InChI 1/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3

InChI_3D 1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1

AuxInfo 1/0/N:24,25,1,2,3,4,22,23,20,21,5,6,7,8,10,9,18,11,12,13,14,15,16,19,17,26,37,36,27,28,31,29,30,33,35,34,32/E:(3,4)(5,6)(7,8)(9,10)(13,14)(29,30)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;;s5d9;s6d10s11;s1d2;d7s8;s3d4;d5;;;s16;;;s20;s21;;;s13s14s24;s7d17;d8s17;d6;d18;s18d19;s9s16s30;s10s25s29;s17s20s21;s19s22s23;s26;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s36;s36;/rC:1.7614,11.5226,0;.0264,11.53,0;1.7657,12.5278,0;.0307,12.5352,0;2.6938,1.3168,0;4.8747,-.3059,0;.0049,7.0288,0;1.74,7.0239,0;2.6938,-.3126,0;4.8755,1.3117,0;3.2858,.5022,0;4.2858,.5023,0;.8918,11.0288,0;.8768,7.5288,0;.9004,13.0392,0;1.736,1.0058,0;.868,5.5239,0;;.868,1.5137,0;1.7354,4.0263,0;.0006,4.0263,0;1.7354,3.0212,0;.0006,3.0212,0;-.1157,9.2831,0;6.6373,1.5913,0;.8843,9.2788,0;-.0038,6.0239,0;1.7399,6.0239,0;5.8275,-.0012,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;5.8284,1.0034,0;.868,4.5239,0;.868,2.5137,0;1.8843,9.2745,0;.9047,14.0392,0;2.193,11.2701,0;-.4073,11.2812,0;2.2005,12.7746,0;-.402,12.7857,0;2.8483,1.7923,0;4.7194,-.7812,0;-.4266,7.2813,0;2.1738,7.2727,0;2.8483,-.7881,0;4.721,1.7873,0;-.4327,-.2506,0;1.9055,4.4965,0;2.2279,3.9399,0;-.4919,3.9399,0;-.1695,4.4965,0;2.2276,3.109,0;1.9082,2.552,0;-.1722,2.552,0;-.4916,3.109,0;-.1135,9.7831,0;-.1178,8.7831,0;-.6157,9.2852,0;6.9313,1.1868,0;6.3434,1.9957,0;7.0418,1.8852,0;2.1325,8.8404,0;2.1362,9.7065,0;

Duplicates DB15233_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15233_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15233_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15233_p0.sdf

Formula	C₂₆H₂₇FN₁₀
MW	498.57
InChIKey	DWYRIWUZIJHQKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.438
PSA	106.29
MR	144.366
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.64729
PM7_Total_Energy_ev	-5881.64373
PM7_Electronic_Energy_ev	-52454.90069
PM7_Dipole_Debye	3.59904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	501.34
PM7_COSMO_Volue_cubic_ang	578.57
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	2.551096538991113
OPENEYE_Name	(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILES	c1cc(ccc1C(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)(C)N)F
Canonical_SMILES	Fc1ccc(cc1)[C@@](c1cnc(nc1)N1CCN(CC1)c1ncnn2c1cc(c2)c1cnn(c1)C)(N)C
InChI	1/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3
InChI_3D	1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1
AuxInfo	1/0/N:24,25,1,2,3,4,22,23,20,21,5,6,7,8,10,9,18,11,12,13,14,15,16,19,17,26,37,36,27,28,31,29,30,33,35,34,32/E:(3,4)(5,6)(7,8)(9,10)(13,14)(29,30)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;;s5d9;s6d10s11;s1d2;d7s8;s3d4;d5;;;s16;;;s20;s21;;;s13s14s24;s7d17;d8s17;d6;d18;s18d19;s9s16s30;s10s25s29;s17s20s21;s19s22s23;s26;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s36;s36;/rC:1.7614,11.5226,0;.0264,11.53,0;1.7657,12.5278,0;.0307,12.5352,0;2.6938,1.3168,0;4.8747,-.3059,0;.0049,7.0288,0;1.74,7.0239,0;2.6938,-.3126,0;4.8755,1.3117,0;3.2858,.5022,0;4.2858,.5023,0;.8918,11.0288,0;.8768,7.5288,0;.9004,13.0392,0;1.736,1.0058,0;.868,5.5239,0;;.868,1.5137,0;1.7354,4.0263,0;.0006,4.0263,0;1.7354,3.0212,0;.0006,3.0212,0;-.1157,9.2831,0;6.6373,1.5913,0;.8843,9.2788,0;-.0038,6.0239,0;1.7399,6.0239,0;5.8275,-.0012,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;5.8284,1.0034,0;.868,4.5239,0;.868,2.5137,0;1.8843,9.2745,0;.9047,14.0392,0;2.193,11.2701,0;-.4073,11.2812,0;2.2005,12.7746,0;-.402,12.7857,0;2.8483,1.7923,0;4.7194,-.7812,0;-.4266,7.2813,0;2.1738,7.2727,0;2.8483,-.7881,0;4.721,1.7873,0;-.4327,-.2506,0;1.9055,4.4965,0;2.2279,3.9399,0;-.4919,3.9399,0;-.1695,4.4965,0;2.2276,3.109,0;1.9082,2.552,0;-.1722,2.552,0;-.4916,3.109,0;-.1135,9.7831,0;-.1178,8.7831,0;-.6157,9.2852,0;6.9313,1.1868,0;6.3434,1.9957,0;7.0418,1.8852,0;2.1325,8.8404,0;2.1362,9.7065,0;
Duplicates	DB15233_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15233_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15233_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15233_p0.sdf