CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185730_p7 (2527529)

Formula C₃₀H₃₂FN₆O₂

MW 527.62

InChIKey PDLOSQORPIBBLI-UQRYTDRJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.58

logP 3.9881

PSA 106.48

MR 156.592

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.63831

PM7_Total_Energy_ev -6283.08579

PM7_Electronic_Energy_ev -55794.76129

PM7_Dipole_Debye 45.98987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.408

PM7_LUMO_Energy_ev -4.172

PM7_COSMO_Area_square_ang 555.36

PM7_COSMO_Volue_cubic_ang 632.49

PM7_Electron_Affinity_ev 4.172

PM7_Ionization_Energy_ev 9.408

PM7_Energy_Gap_ev 5.236

PM7_Global_Hardness_ev 2.618

PM7_Global_Softness_ev 0.3819709702062643

PM7_Chemical_Potential_ev -6.79

PM7_Electronigativity_ev 6.79

PM7_Back_Donation_Energy_ev -0.6545

PM7_Electrophilicity_ev 8.805213903743315

OPENEYE_Name 3-[[(3~{E})-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylene]-7-fluoro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]propyl-dimethyl-ammonium

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C=C3c4nc5cc(c(cc5c(=O)n4CC3)F)NCCC[NH+](C)C

Canonical_SMILES C[NH+](CCCNc1cc2nc3/C(=C/c4ccc(cc4)C(=O)Nc4ccccc4N)/CCn3c(=O)c2cc1F)C

InChI 1/C30H31FN6O2/c1-36(2)14-5-13-33-27-18-26-22(17-23(27)31)30(39)37-15-12-21(28(37)34-26)16-19-8-10-20(11-9-19)29(38)35-25-7-4-3-6-24(25)32/h3-4,6-11,16-18,33H,5,12-15,32H2,1-2H3,(H,35,38)/p+1/fC30H32FN6O2/h35-36H/q+1

InChI_3D 1S/C30H31FN6O2/c1-36(2)14-5-13-33-27-18-26-22(17-23(27)31)30(39)37-15-12-21(28(37)34-26)16-19-8-10-20(11-9-19)29(38)35-25-7-4-3-6-24(25)32/h3-4,6-11,16-18,33H,5,12-15,32H2,1-2H3,(H,35,38)/p+1/b21-16+

AuxInfo 1/1/N:26,27,1,2,28,7,8,3,4,5,6,24,29,30,25,22,9,10,12,13,20,11,18,15,16,14,17,21,23,19,39,33,35,31,34,36,32,38,37/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;d9;s3d4;s5d6;d10s11;d7;d8s15;s10;s9d17;s11;;s20;s12w20;s13;s20;s24;;;;s28;s28;s14d21;s19s21s25;s15;s16s23;s17s29;s26s27s30;d19;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s33;s34;s35;s36;/rC:.3485,-7.4324,0;.037,-6.4821,0;4.3815,-2.9586,0;3.0925,-1.7972,0;3.7086,-3.7053,0;2.4196,-2.544,0;1.326,-7.6435,0;.7099,-5.7353,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;4.07,-2.0083,0;2.7243,-3.5018,0;1.7371,0,0;1.9988,-6.8967,0;1.6942,-5.9388,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.7394,-1.2654,0;2.0549,-4.2448,0;5.0234,.501,0;4.4313,1.3165,0;-4.831,.6271,0;-5.199,1.9926,0;-2.5988,.4963,0;-1.732,-.0025,0;-3.4655,.9951,0;2.6037,-.4989,0;3.4726,1.0054,0;2.9763,-7.1078,0;2.3636,-5.1959,0;-.8653,-.5012,0;-4.3323,1.4938,0;2.5999,2.5124,0;1.0768,-4.0365,0;-.8675,1.5032,0;.0138,-7.8038,0;-.4522,-6.3787,0;4.8707,-3.062,0;2.9389,-1.3214,0;3.8644,-4.1805,0;1.9309,-2.4384,0;1.4796,-8.1193,0;.5541,-5.2602,0;.8679,2.0135,0;.8677,-.9978,0;5.2284,-1.3695,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-4.3977,.3777,0;-5.2644,.8765,0;-5.0804,.1937,0;-5.4484,1.5592,0;-4.9496,2.426,0;-5.6324,2.242,0;-2.3494,.9297,0;-2.8482,.0629,0;-1.9814,-.4358,0;-1.4827,.4309,0;-3.7149,.5617,0;-3.2161,1.4284,0;3.3121,-6.7374,0;3.1292,-7.5839,0;2.8526,-5.3,0;-.8646,-1.0012,0;-4.0829,1.9272,0;

Duplicates CHEMBL5185730_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185730_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185730_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185730_p7.sdf

Formula	C₃₀H₃₂FN₆O₂
MW	527.62
InChIKey	PDLOSQORPIBBLI-UQRYTDRJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.58
logP	3.9881
PSA	106.48
MR	156.592
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.63831
PM7_Total_Energy_ev	-6283.08579
PM7_Electronic_Energy_ev	-55794.76129
PM7_Dipole_Debye	45.98987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.408
PM7_LUMO_Energy_ev	-4.172
PM7_COSMO_Area_square_ang	555.36
PM7_COSMO_Volue_cubic_ang	632.49
PM7_Electron_Affinity_ev	4.172
PM7_Ionization_Energy_ev	9.408
PM7_Energy_Gap_ev	5.236
PM7_Global_Hardness_ev	2.618
PM7_Global_Softness_ev	0.3819709702062643
PM7_Chemical_Potential_ev	-6.79
PM7_Electronigativity_ev	6.79
PM7_Back_Donation_Energy_ev	-0.6545
PM7_Electrophilicity_ev	8.805213903743315
OPENEYE_Name	3-[[(3~{E})-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylene]-7-fluoro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]propyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C=C3c4nc5cc(c(cc5c(=O)n4CC3)F)NCCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCNc1cc2nc3/C(=C/c4ccc(cc4)C(=O)Nc4ccccc4N)/CCn3c(=O)c2cc1F)C
InChI	1/C30H31FN6O2/c1-36(2)14-5-13-33-27-18-26-22(17-23(27)31)30(39)37-15-12-21(28(37)34-26)16-19-8-10-20(11-9-19)29(38)35-25-7-4-3-6-24(25)32/h3-4,6-11,16-18,33H,5,12-15,32H2,1-2H3,(H,35,38)/p+1/fC30H32FN6O2/h35-36H/q+1
InChI_3D	1S/C30H31FN6O2/c1-36(2)14-5-13-33-27-18-26-22(17-23(27)31)30(39)37-15-12-21(28(37)34-26)16-19-8-10-20(11-9-19)29(38)35-25-7-4-3-6-24(25)32/h3-4,6-11,16-18,33H,5,12-15,32H2,1-2H3,(H,35,38)/p+1/b21-16+
AuxInfo	1/1/N:26,27,1,2,28,7,8,3,4,5,6,24,29,30,25,22,9,10,12,13,20,11,18,15,16,14,17,21,23,19,39,33,35,31,34,36,32,38,37/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;d9;s3d4;s5d6;d10s11;d7;d8s15;s10;s9d17;s11;;s20;s12w20;s13;s20;s24;;;;s28;s28;s14d21;s19s21s25;s15;s16s23;s17s29;s26s27s30;d19;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s33;s34;s35;s36;/rC:.3485,-7.4324,0;.037,-6.4821,0;4.3815,-2.9586,0;3.0925,-1.7972,0;3.7086,-3.7053,0;2.4196,-2.544,0;1.326,-7.6435,0;.7099,-5.7353,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;4.07,-2.0083,0;2.7243,-3.5018,0;1.7371,0,0;1.9988,-6.8967,0;1.6942,-5.9388,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.7394,-1.2654,0;2.0549,-4.2448,0;5.0234,.501,0;4.4313,1.3165,0;-4.831,.6271,0;-5.199,1.9926,0;-2.5988,.4963,0;-1.732,-.0025,0;-3.4655,.9951,0;2.6037,-.4989,0;3.4726,1.0054,0;2.9763,-7.1078,0;2.3636,-5.1959,0;-.8653,-.5012,0;-4.3323,1.4938,0;2.5999,2.5124,0;1.0768,-4.0365,0;-.8675,1.5032,0;.0138,-7.8038,0;-.4522,-6.3787,0;4.8707,-3.062,0;2.9389,-1.3214,0;3.8644,-4.1805,0;1.9309,-2.4384,0;1.4796,-8.1193,0;.5541,-5.2602,0;.8679,2.0135,0;.8677,-.9978,0;5.2284,-1.3695,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-4.3977,.3777,0;-5.2644,.8765,0;-5.0804,.1937,0;-5.4484,1.5592,0;-4.9496,2.426,0;-5.6324,2.242,0;-2.3494,.9297,0;-2.8482,.0629,0;-1.9814,-.4358,0;-1.4827,.4309,0;-3.7149,.5617,0;-3.2161,1.4284,0;3.3121,-6.7374,0;3.1292,-7.5839,0;2.8526,-5.3,0;-.8646,-1.0012,0;-4.0829,1.9272,0;
Duplicates	CHEMBL5185730_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185730_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185730_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185730_p7.sdf