CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11747_p7_t0 (9455)

Formula C₂₆H₃₀FN₇O₆P

MW 586.54

InChIKey GBJVVSCPOBPEIT-CYRBTOHPNA-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 0.78

logP 2.3458

PSA 185.83

MR 151.545

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.52757

PM7_Total_Energy_ev -7316.53351

PM7_Electronic_Energy_ev -65429.74784

PM7_Dipole_Debye 9.02899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.319

PM7_LUMO_Energy_ev 0.737

PM7_COSMO_Area_square_ang 550.01

PM7_COSMO_Volue_cubic_ang 642.14

PM7_Electron_Affinity_ev -0.737

PM7_Ionization_Energy_ev 4.319

PM7_Energy_Gap_ev 5.056

PM7_Global_Hardness_ev 2.528

PM7_Global_Softness_ev 0.39556962025316456

PM7_Chemical_Potential_ev -1.791

PM7_Electronigativity_ev 1.791

PM7_Back_Donation_Energy_ev -0.632

PM7_Electrophilicity_ev 0.6344305775316456

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

SMILES c1cc(cc(c1)F)NC(=O)Cc2cc([nH]n2)Nc3c4ccc(cc4ncn3)OCCC[NH+](CC)CCOP(=O)([O-])[O-]

Canonical_SMILES CC[N@@H+](CCOP(=O)(O)O)CCCOc1ccc2c(c1)ncnc2Nc1[nH]nc(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/h30-31,33-34H/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:19,22,1,21,5,3,4,2,23,24,25,26,7,8,20,6,9,14,12,15,13,10,11,17,18,16,40,27,28,31,32,29,30,33,34,35,36,37,38,39,41/E:(36,37,38)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOO-O-OOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;s2;s6d10;s3d7;s4d6;d5s7;s8;s10;d8;;;s15s18;;s19;s21;;s21;s24;d9s11;s9d16;d15;s17s29;s12s18;s16s17;s22s23s24;d18;;;;s13s25;s26;s14;d35s36s37s39;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:9.8411,-.0783,0;.8679,-.4977,0;8.8472,-.1887,0;;10.4344,-.8898,0;.8679,1.5135,0;9.0338,-1.9138,0;4.3842,-1.5906,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;8.4405,-1.1023,0;0,1.0056,0;10.0338,-1.8116,0;5.0521,-2.3347,0;2.6038,-.4989,0;3.4697,-1.999,0;7.0409,-2.1226,0;-3.3206,-2.2362,0;6.0465,-2.2286,0;-2.5966,.498,0;-3.8232,-1.3717,0;-3.4612,-.0046,0;-5.1903,-1.0096,0;-1.732,1.0005,0;-6.0548,-1.5122,0;2.6012,1.5123,0;3.4748,.0023,0;4.5559,-3.2033,0;3.5731,-2.9952,0;7.4462,-1.2084,0;2.6037,-1.4989,0;-4.3257,-.5071,0;7.6299,-2.9307,0;-8.6485,-3.0198,0;-7.2814,-3.3818,0;-8.2865,-1.6527,0;-.8675,1.5031,0;-6.9194,-2.0147,0;10.624,-2.6189,0;-7.7839,-2.5173,0;10.0425,.3794,0;.8677,-.9977,0;8.5521,.2149,0;-.4326,-.2506,0;10.9313,-.8345,0;.8679,2.0135,0;8.8305,-2.3706,0;4.4882,-1.1015,0;3.9064,1.258,0;-3.7529,-2.4875,0;-2.8883,-1.9849,0;-3.0694,-2.6685,0;5.9935,-1.7314,0;6.0995,-2.7258,0;-2.8479,.9303,0;-2.3453,.0657,0;-3.3909,-1.1204,0;-4.2554,-1.6229,0;-3.7124,.4277,0;-3.2099,-.4368,0;-4.939,-1.4419,0;-5.4415,-.5774,0;-1.9833,1.4328,0;-1.4808,.5682,0;-6.3061,-1.0799,0;-5.8035,-1.9445,0;3.2015,-3.3296,0;7.1517,-.8043,0;2.1707,-1.7489,0;-4.577,-.0748,0;

Duplicates DB11747_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11747_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11747_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11747_p7_t0.sdf

Formula	C₂₆H₃₀FN₇O₆P
MW	586.54
InChIKey	GBJVVSCPOBPEIT-CYRBTOHPNA-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	0.78
logP	2.3458
PSA	185.83
MR	151.545
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.52757
PM7_Total_Energy_ev	-7316.53351
PM7_Electronic_Energy_ev	-65429.74784
PM7_Dipole_Debye	9.02899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.319
PM7_LUMO_Energy_ev	0.737
PM7_COSMO_Area_square_ang	550.01
PM7_COSMO_Volue_cubic_ang	642.14
PM7_Electron_Affinity_ev	-0.737
PM7_Ionization_Energy_ev	4.319
PM7_Energy_Gap_ev	5.056
PM7_Global_Hardness_ev	2.528
PM7_Global_Softness_ev	0.39556962025316456
PM7_Chemical_Potential_ev	-1.791
PM7_Electronigativity_ev	1.791
PM7_Back_Donation_Energy_ev	-0.632
PM7_Electrophilicity_ev	0.6344305775316456
OPENEYE_Name	2-[(~{R})-ethyl-[3-[4-[[3-[2-(3-fluoroanilino)-2-oxo-ethyl]-1~{H}-pyrazol-5-yl]amino]quinazolin-7-yl]oxypropyl]ammonio]ethyl phosphate
SMILES	c1cc(cc(c1)F)NC(=O)Cc2cc([nH]n2)Nc3c4ccc(cc4ncn3)OCCC[NH+](CC)CCOP(=O)([O-])[O-]
Canonical_SMILES	CC[N@@H+](CCOP(=O)(O)O)CCCOc1ccc2c(c1)ncnc2Nc1[nH]nc(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/h30-31,33-34H/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:19,22,1,21,5,3,4,2,23,24,25,26,7,8,20,6,9,14,12,15,13,10,11,17,18,16,40,27,28,31,32,29,30,33,34,35,36,37,38,39,41/E:(36,37,38)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOO-O-OOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;s2;s6d10;s3d7;s4d6;d5s7;s8;s10;d8;;;s15s18;;s19;s21;;s21;s24;d9s11;s9d16;d15;s17s29;s12s18;s16s17;s22s23s24;d18;;;;s13s25;s26;s14;d35s36s37s39;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:9.8411,-.0783,0;.8679,-.4977,0;8.8472,-.1887,0;;10.4344,-.8898,0;.8679,1.5135,0;9.0338,-1.9138,0;4.3842,-1.5906,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;8.4405,-1.1023,0;0,1.0056,0;10.0338,-1.8116,0;5.0521,-2.3347,0;2.6038,-.4989,0;3.4697,-1.999,0;7.0409,-2.1226,0;-3.3206,-2.2362,0;6.0465,-2.2286,0;-2.5966,.498,0;-3.8232,-1.3717,0;-3.4612,-.0046,0;-5.1903,-1.0096,0;-1.732,1.0005,0;-6.0548,-1.5122,0;2.6012,1.5123,0;3.4748,.0023,0;4.5559,-3.2033,0;3.5731,-2.9952,0;7.4462,-1.2084,0;2.6037,-1.4989,0;-4.3257,-.5071,0;7.6299,-2.9307,0;-8.6485,-3.0198,0;-7.2814,-3.3818,0;-8.2865,-1.6527,0;-.8675,1.5031,0;-6.9194,-2.0147,0;10.624,-2.6189,0;-7.7839,-2.5173,0;10.0425,.3794,0;.8677,-.9977,0;8.5521,.2149,0;-.4326,-.2506,0;10.9313,-.8345,0;.8679,2.0135,0;8.8305,-2.3706,0;4.4882,-1.1015,0;3.9064,1.258,0;-3.7529,-2.4875,0;-2.8883,-1.9849,0;-3.0694,-2.6685,0;5.9935,-1.7314,0;6.0995,-2.7258,0;-2.8479,.9303,0;-2.3453,.0657,0;-3.3909,-1.1204,0;-4.2554,-1.6229,0;-3.7124,.4277,0;-3.2099,-.4368,0;-4.939,-1.4419,0;-5.4415,-.5774,0;-1.9833,1.4328,0;-1.4808,.5682,0;-6.3061,-1.0799,0;-5.8035,-1.9445,0;3.2015,-3.3296,0;7.1517,-.8043,0;2.1707,-1.7489,0;-4.577,-.0748,0;
Duplicates	DB11747_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11747_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11747_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11747_p7_t0.sdf