CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11747_p0_t1 (9454)

Formula C₂₆H₃₀FN₇O₆P

MW 586.54

InChIKey GBJVVSCPOBPEIT-IYBJQESPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.44

logP 2.3458

PSA 185.83

MR 151.545

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.32303

PM7_Total_Energy_ev -7316.35968

PM7_Electronic_Energy_ev -72922.5642

PM7_Dipole_Debye 10.92636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.006

PM7_LUMO_Energy_ev 1.859

PM7_COSMO_Area_square_ang 499.74

PM7_COSMO_Volue_cubic_ang 644.57

PM7_Electron_Affinity_ev -1.859

PM7_Ionization_Energy_ev 5.006

PM7_Energy_Gap_ev 6.865

PM7_Global_Hardness_ev 3.4325

PM7_Global_Softness_ev 0.29133284777858703

PM7_Chemical_Potential_ev -1.5735

PM7_Electronigativity_ev 1.5735

PM7_Back_Donation_Energy_ev -0.858125

PM7_Electrophilicity_ev 0.36065582665695556

OPENEYE_Name 2-[(~{R})-ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxo-ethyl]-1~{H}-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]ammonio]ethyl phosphate

SMILES c1cc(cc(c1)F)NC(=O)Cc2cc(n[nH]2)Nc3c4ccc(cc4ncn3)OCCC[NH+](CC)CCOP(=O)([O-])[O-]

Canonical_SMILES CC[N@@H+](CCOP(=O)(O)O)CCCOc1ccc2c(c1)ncnc2Nc1n[nH]c(c1)CC(=O)Nc1cccc(c1)F

InChI 1/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)/p-1/fC26H30FN7O6P/h30-32,34H/q-1

InChI_3D 1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)/p+1

AuxInfo 1/1/N:19,22,1,21,5,3,4,2,23,24,25,26,7,8,20,6,9,14,12,15,13,10,11,16,18,17,40,27,28,31,32,30,29,33,36,34,35,37,38,39,41/E:(36,37,38)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-O-OOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;s2;s6d10;s3d7;s4d6;d5s7;d8;s8;s10;;;s15s18;;s19;s21;;s21;s24;d9s11;s9d17;d16;s15s29;s12s18;s16s17;s22s23s24;;;d18;;s13s25;s26;s14;s34s35d37s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;/rC:6.5738,-7.7763,0;.8679,-.4977,0;6.1726,-6.8603,0;;7.5731,-7.8845,0;.8679,1.5135,0;7.7599,-6.1596,0;3.5711,-2.9937,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;6.7606,-6.0514,0;0,1.0056,0;8.1713,-7.0767,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;5.361,-5.0309,0;1.1208,5.5089,0;4.9558,-4.1167,0;-.8734,3.503,0;.1208,5.506,0;-.8763,4.503,0;-.8822,6.503,0;-.8704,2.5031,0;-.8851,7.503,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;6.3554,-5.1371,0;2.6037,-1.4989,0;-.8792,5.503,0;-.8939,10.503,0;.109,9.506,0;4.7719,-5.8389,0;-1.891,9.5001,0;-.8675,1.5031,0;-.888,8.503,0;9.1655,-7.1843,0;-.891,9.503,0;6.278,-8.1794,0;.8677,-.9977,0;5.6755,-6.8064,0;-.4326,-.2506,0;7.7737,-8.3425,0;.8679,2.0135,0;8.0539,-5.7551,0;3.199,-3.3276,0;3.9064,1.258,0;1.1193,6.0089,0;1.1222,5.0089,0;1.6208,5.5104,0;5.413,-3.9141,0;4.4987,-4.3193,0;-.3734,3.5045,0;-1.3734,3.5016,0;.1222,5.006,0;.1193,6.006,0;-1.3763,4.5016,0;-.3763,4.5045,0;-.3822,6.5045,0;-1.3822,6.5016,0;-.3704,2.5045,0;-1.3704,2.5016,0;-1.3851,7.5016,0;-.3851,7.5045,0;5.5513,-2.2852,0;6.65,-4.7331,0;2.1707,-1.7489,0;-1.3792,5.5016,0;

Duplicates DB11747_p0_t1;DB11747_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11747_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11747_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11747_p0_t1.sdf

Formula	C₂₆H₃₀FN₇O₆P
MW	586.54
InChIKey	GBJVVSCPOBPEIT-IYBJQESPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.44
logP	2.3458
PSA	185.83
MR	151.545
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.32303
PM7_Total_Energy_ev	-7316.35968
PM7_Electronic_Energy_ev	-72922.5642
PM7_Dipole_Debye	10.92636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.006
PM7_LUMO_Energy_ev	1.859
PM7_COSMO_Area_square_ang	499.74
PM7_COSMO_Volue_cubic_ang	644.57
PM7_Electron_Affinity_ev	-1.859
PM7_Ionization_Energy_ev	5.006
PM7_Energy_Gap_ev	6.865
PM7_Global_Hardness_ev	3.4325
PM7_Global_Softness_ev	0.29133284777858703
PM7_Chemical_Potential_ev	-1.5735
PM7_Electronigativity_ev	1.5735
PM7_Back_Donation_Energy_ev	-0.858125
PM7_Electrophilicity_ev	0.36065582665695556
OPENEYE_Name	2-[(~{R})-ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxo-ethyl]-1~{H}-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]ammonio]ethyl phosphate
SMILES	c1cc(cc(c1)F)NC(=O)Cc2cc(n[nH]2)Nc3c4ccc(cc4ncn3)OCCC[NH+](CC)CCOP(=O)([O-])[O-]
Canonical_SMILES	CC[N@@H+](CCOP(=O)(O)O)CCCOc1ccc2c(c1)ncnc2Nc1n[nH]c(c1)CC(=O)Nc1cccc(c1)F
InChI	1/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)/p-1/fC26H30FN7O6P/h30-32,34H/q-1
InChI_3D	1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)/p+1
AuxInfo	1/1/N:19,22,1,21,5,3,4,2,23,24,25,26,7,8,20,6,9,14,12,15,13,10,11,16,18,17,40,27,28,31,32,30,29,33,36,34,35,37,38,39,41/E:(36,37,38)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-O-OOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;s2;s6d10;s3d7;s4d6;d5s7;d8;s8;s10;;;s15s18;;s19;s21;;s21;s24;d9s11;s9d17;d16;s15s29;s12s18;s16s17;s22s23s24;;;d18;;s13s25;s26;s14;s34s35d37s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;/rC:6.5738,-7.7763,0;.8679,-.4977,0;6.1726,-6.8603,0;;7.5731,-7.8845,0;.8679,1.5135,0;7.7599,-6.1596,0;3.5711,-2.9937,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;6.7606,-6.0514,0;0,1.0056,0;8.1713,-7.0767,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;5.361,-5.0309,0;1.1208,5.5089,0;4.9558,-4.1167,0;-.8734,3.503,0;.1208,5.506,0;-.8763,4.503,0;-.8822,6.503,0;-.8704,2.5031,0;-.8851,7.503,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;6.3554,-5.1371,0;2.6037,-1.4989,0;-.8792,5.503,0;-.8939,10.503,0;.109,9.506,0;4.7719,-5.8389,0;-1.891,9.5001,0;-.8675,1.5031,0;-.888,8.503,0;9.1655,-7.1843,0;-.891,9.503,0;6.278,-8.1794,0;.8677,-.9977,0;5.6755,-6.8064,0;-.4326,-.2506,0;7.7737,-8.3425,0;.8679,2.0135,0;8.0539,-5.7551,0;3.199,-3.3276,0;3.9064,1.258,0;1.1193,6.0089,0;1.1222,5.0089,0;1.6208,5.5104,0;5.413,-3.9141,0;4.4987,-4.3193,0;-.3734,3.5045,0;-1.3734,3.5016,0;.1222,5.006,0;.1193,6.006,0;-1.3763,4.5016,0;-.3763,4.5045,0;-.3822,6.5045,0;-1.3822,6.5016,0;-.3704,2.5045,0;-1.3704,2.5016,0;-1.3851,7.5016,0;-.3851,7.5045,0;5.5513,-2.2852,0;6.65,-4.7331,0;2.1707,-1.7489,0;-1.3792,5.5016,0;
Duplicates	DB11747_p0_t1;DB11747_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11747_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11747_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11747_p0_t1.sdf