CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16294 (12980)

Formula C₃₁H₃₃FN₆O₃

MW 556.64

InChIKey LNMRSSIMGCDUTP-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.51

logP 6.5372

PSA 106.23

MR 156.786

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.37482

PM7_Total_Energy_ev -6719.36096

PM7_Electronic_Energy_ev -72246.00139

PM7_Dipole_Debye 6.17547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 487.6

PM7_COSMO_Volue_cubic_ang 684.54

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 2.492145190505934

OPENEYE_Name 1-[5-~{tert}-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxy-phenyl]methyl]urea

SMILES c1cc(ccc1C)n2c(cc(n2)C(C)(C)C)NC(=O)NCc3cc(ccc3Oc4ccc5c(c4)cnn5CCO)F

Canonical_SMILES OCCn1ncc2c1ccc(c2)Oc1ccc(cc1CNC(=O)Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)F

InChI 1/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)/f/h33,35H

InChI_3D 1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)

AuxInfo 1/1/N:24,25,26,27,1,2,8,4,5,6,3,7,29,30,10,9,11,28,12,14,13,15,20,17,18,16,19,21,22,23,31,41,37,32,36,33,34,35,39,38,40/E:(2,3,4)(5,6)(8,9)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;d7;;;;;s9s12;s1d2;s10;s3d13;s4d5;s6d9;s7d15;s8d10;s11;d11;;s14;;;;s15;;s29;s21s25s26s27;d12;d21;s16s29s32;s17s22s33;s22s23;s23s28;d23;s30;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s39;/rC:-7.2976,1.1712,0;-8.9947,.8109,0;.868,1.5137,0;-7.0888,.1879,0;-8.786,-.1724,0;0,1.0058,0;-.6447,-2.3734,0;-.6433,-3.3786,0;.868,-.4979,0;-2.3783,-3.381,0;-6.8134,-2.8718,0;2.6938,-.3126,0;1.736,-.0013,0;-8.2495,1.4777,0;-2.3797,-2.3758,0;1.736,1.0058,0;-7.832,-.4889,0;;-1.5129,-1.8771,0;-1.5101,-3.8875,0;-7.7917,-3.0782,0;-6.7098,-1.8756,0;-4.9778,-1.8757,0;-8.4571,2.4559,0;-7.5868,-5.0833,0;-9.4152,-4.2727,0;-8.9063,-5.5922,0;-3.2457,-1.8758,0;3.0029,2.2678,0;3.3119,3.2189,0;-8.501,-4.678,0;3.2858,.5022,0;-8.2959,-2.2142,0;2.6938,1.3168,0;-7.6243,-1.4671,0;-5.8438,-1.3757,0;-4.1117,-1.3758,0;-4.9778,-2.8757,0;3.621,4.1699,0;-1.5143,-.8771,0;-1.5087,-4.8875,0;-6.9264,1.5062,0;-9.47,.9662,0;.868,2.0137,0;-6.6129,.0347,0;-9.1586,-.5058,0;-.4337,1.2545,0;-.2124,-2.1222,0;-.2092,-3.6267,0;.8677,-.9979,0;-2.8117,-3.6304,0;-6.4418,-3.2064,0;2.8483,-.7881,0;-8.9462,2.352,0;-7.968,2.5597,0;-8.561,2.945,0;-7.3842,-4.6263,0;-7.7895,-5.5404,0;-7.1297,-5.286,0;-9.6179,-4.7298,0;-9.2125,-3.8156,0;-9.8723,-4.0701,0;-8.4492,-5.7949,0;-9.3634,-5.3896,0;-9.109,-6.0493,0;-2.9957,-1.4428,0;-3.4957,-2.3088,0;3.4784,2.1133,0;2.5273,2.4224,0;2.8364,3.3734,0;3.7874,3.0644,0;-5.8437,-.8757,0;-4.1117,-.8758,0;3.2864,4.5415,0;

Duplicates DB16294

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16294.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16294.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16294.sdf

Formula	C₃₁H₃₃FN₆O₃
MW	556.64
InChIKey	LNMRSSIMGCDUTP-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.51
logP	6.5372
PSA	106.23
MR	156.786
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.37482
PM7_Total_Energy_ev	-6719.36096
PM7_Electronic_Energy_ev	-72246.00139
PM7_Dipole_Debye	6.17547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	487.6
PM7_COSMO_Volue_cubic_ang	684.54
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	2.492145190505934
OPENEYE_Name	1-[5-~{tert}-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxy-phenyl]methyl]urea
SMILES	c1cc(ccc1C)n2c(cc(n2)C(C)(C)C)NC(=O)NCc3cc(ccc3Oc4ccc5c(c4)cnn5CCO)F
Canonical_SMILES	OCCn1ncc2c1ccc(c2)Oc1ccc(cc1CNC(=O)Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)F
InChI	1/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)/f/h33,35H
InChI_3D	1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)
AuxInfo	1/1/N:24,25,26,27,1,2,8,4,5,6,3,7,29,30,10,9,11,28,12,14,13,15,20,17,18,16,19,21,22,23,31,41,37,32,36,33,34,35,39,38,40/E:(2,3,4)(5,6)(8,9)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;d7;;;;;s9s12;s1d2;s10;s3d13;s4d5;s6d9;s7d15;s8d10;s11;d11;;s14;;;;s15;;s29;s21s25s26s27;d12;d21;s16s29s32;s17s22s33;s22s23;s23s28;d23;s30;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s39;/rC:-7.2976,1.1712,0;-8.9947,.8109,0;.868,1.5137,0;-7.0888,.1879,0;-8.786,-.1724,0;0,1.0058,0;-.6447,-2.3734,0;-.6433,-3.3786,0;.868,-.4979,0;-2.3783,-3.381,0;-6.8134,-2.8718,0;2.6938,-.3126,0;1.736,-.0013,0;-8.2495,1.4777,0;-2.3797,-2.3758,0;1.736,1.0058,0;-7.832,-.4889,0;;-1.5129,-1.8771,0;-1.5101,-3.8875,0;-7.7917,-3.0782,0;-6.7098,-1.8756,0;-4.9778,-1.8757,0;-8.4571,2.4559,0;-7.5868,-5.0833,0;-9.4152,-4.2727,0;-8.9063,-5.5922,0;-3.2457,-1.8758,0;3.0029,2.2678,0;3.3119,3.2189,0;-8.501,-4.678,0;3.2858,.5022,0;-8.2959,-2.2142,0;2.6938,1.3168,0;-7.6243,-1.4671,0;-5.8438,-1.3757,0;-4.1117,-1.3758,0;-4.9778,-2.8757,0;3.621,4.1699,0;-1.5143,-.8771,0;-1.5087,-4.8875,0;-6.9264,1.5062,0;-9.47,.9662,0;.868,2.0137,0;-6.6129,.0347,0;-9.1586,-.5058,0;-.4337,1.2545,0;-.2124,-2.1222,0;-.2092,-3.6267,0;.8677,-.9979,0;-2.8117,-3.6304,0;-6.4418,-3.2064,0;2.8483,-.7881,0;-8.9462,2.352,0;-7.968,2.5597,0;-8.561,2.945,0;-7.3842,-4.6263,0;-7.7895,-5.5404,0;-7.1297,-5.286,0;-9.6179,-4.7298,0;-9.2125,-3.8156,0;-9.8723,-4.0701,0;-8.4492,-5.7949,0;-9.3634,-5.3896,0;-9.109,-6.0493,0;-2.9957,-1.4428,0;-3.4957,-2.3088,0;3.4784,2.1133,0;2.5273,2.4224,0;2.8364,3.3734,0;3.7874,3.0644,0;-5.8437,-.8757,0;-4.1117,-.8758,0;3.2864,4.5415,0;
Duplicates	DB16294
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16294.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16294.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16294.sdf