CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11977_p7 (9701)

Formula C₃₃H₃₈F₂N₇O₄

MW 634.71

InChIKey UQRCJCNVNUFYDX-MJSKFZJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.48

logP 5.0001

PSA 120.34

MR 181.188

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.27088

PM7_Total_Energy_ev -7974.19923

PM7_Electronic_Energy_ev -78040.11908

PM7_Dipole_Debye 36.08165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.398

PM7_LUMO_Energy_ev -3.915

PM7_COSMO_Area_square_ang 639.85

PM7_COSMO_Volue_cubic_ang 745.73

PM7_Electron_Affinity_ev 3.915

PM7_Ionization_Energy_ev 10.398

PM7_Energy_Gap_ev 6.483

PM7_Global_Hardness_ev 3.2415

PM7_Global_Softness_ev 0.30849915162733305

PM7_Chemical_Potential_ev -7.1565

PM7_Electronigativity_ev 7.1565

PM7_Back_Donation_Energy_ev -0.810375

PM7_Electrophilicity_ev 7.8999679546506245

OPENEYE_Name ~{N}1'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidine-1-carbonyl]amino]-4-pyridyl]oxy]phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

SMILES c1cc(cc(c1NC(=O)C2(CC2)C(=O)Nc3ccc(cc3)F)F)Oc4ccnc(c4)NC(=O)N5CCC(CC5)N6CC[NH+](CC6)C

Canonical_SMILES C[N@@H+]1CCN(CC1)C1CCN(CC1)C(=O)Nc1nccc(c1)Oc1ccc(c(c1)F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F

InChI 1/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)/p+1/fC33H38F2N7O4/h37-40H/q+1

InChI_3D 1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)/p+1

AuxInfo 1/1/N:33,5,6,2,3,4,1,7,23,24,21,22,10,25,26,29,30,27,28,8,9,15,11,31,13,14,16,12,17,18,19,20,32,45,46,34,38,39,40,37,36,35,41,42,43,44/E:(2,3)(4,5)(9,10)(11,12)(14,15)(16,17)(18,19)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;s2d3;s1;s4d8;s7d9;s5d6;s8d12;s9;;;;;s21;;;s23;s24;;;s27;s28;s23s24;s18s19s21s22;;s10d17;s20s25s26;s27s28s31;s29s30s33;s11s18;s12s19;s17s20;d18;d19;d20;s13s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s33;s33;s38;s39;s40;s37;/rC:-2.3809,-3.3788,0;-5.9553,-9.3786,0;-4.3272,-8.7792,0;-1.517,-2.875,0;-5.6081,-10.3219,0;-3.9799,-9.7225,0;-.8675,.4975,0;-2.3868,-1.3737,0;.8675,.4975,0;-.8675,1.5027,0;-5.3131,-8.612,0;-3.2521,-2.8775,0;-1.5155,-1.875,0;;-4.6186,-10.4986,0;-3.2595,-1.8724,0;.8675,1.5027,0;-5.0186,-6.9052,0;-4.1115,-4.3813,0;1.7379,3.0001,0;-6.6094,-5.4398,0;-6.2711,-4.4988,0;4.3494,3.4976,0;3.4863,5.0027,0;3.4774,2.9976,0;2.6143,4.5027,0;5.9404,6.3068,0;4.3125,6.9065,0;6.2878,7.2499,0;4.66,7.8497,0;4.3495,4.4976,0;-5.6232,-5.2629,0;7.17,8.8921,0;0,2.0104,0;2.6054,3.4976,0;4.9544,6.1397,0;5.6494,8.026,0;-5.6586,-7.6736,0;-4.1159,-3.3813,0;1.735,2.0001,0;-4.0332,-7.0752,0;-3.2433,-4.8775,0;.8734,3.5027,0;0,-1,0;-4.2731,-11.4371,0;-4.1263,-1.3736,0;-2.3794,-3.8788,0;-6.4479,-9.2929,0;-4.0077,-8.3945,0;-1.0836,-3.1244,0;-5.9292,-10.7051,0;-3.4869,-9.8061,0;-1.3001,.2469,0;-2.3861,-.8737,0;1.3001,.2469,0;-1.3012,1.7514,0;-7.1021,-5.3548,0;-6.6077,-5.9398,0;-5.9516,-4.1142,0;-6.7052,-4.2507,0;4.8419,3.5839,0;4.5195,3.0274,0;3.1665,5.387,0;3.8096,5.3842,0;3.7984,2.6142,0;3.1564,2.6142,0;2.1214,4.4193,0;2.4456,4.9734,0;5.9375,5.8068,0;6.4324,6.2176,0;3.8803,7.1578,0;3.9903,6.5242,0;6.7194,6.9974,0;6.6122,7.6305,0;4.66,8.3497,0;4.1678,7.9375,0;4.8417,4.4098,0;7.4175,8.4577,0;6.9225,9.3266,0;7.6045,9.1396,0;-6.1513,-7.5886,0;-4.55,-3.1332,0;2.1673,1.7489,0;5.4793,8.4962,0;

Duplicates DB11977_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11977_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11977_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11977_p7.sdf

Formula	C₃₃H₃₈F₂N₇O₄
MW	634.71
InChIKey	UQRCJCNVNUFYDX-MJSKFZJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.48
logP	5.0001
PSA	120.34
MR	181.188
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.27088
PM7_Total_Energy_ev	-7974.19923
PM7_Electronic_Energy_ev	-78040.11908
PM7_Dipole_Debye	36.08165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.398
PM7_LUMO_Energy_ev	-3.915
PM7_COSMO_Area_square_ang	639.85
PM7_COSMO_Volue_cubic_ang	745.73
PM7_Electron_Affinity_ev	3.915
PM7_Ionization_Energy_ev	10.398
PM7_Energy_Gap_ev	6.483
PM7_Global_Hardness_ev	3.2415
PM7_Global_Softness_ev	0.30849915162733305
PM7_Chemical_Potential_ev	-7.1565
PM7_Electronigativity_ev	7.1565
PM7_Back_Donation_Energy_ev	-0.810375
PM7_Electrophilicity_ev	7.8999679546506245
OPENEYE_Name	~{N}1'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidine-1-carbonyl]amino]-4-pyridyl]oxy]phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES	c1cc(cc(c1NC(=O)C2(CC2)C(=O)Nc3ccc(cc3)F)F)Oc4ccnc(c4)NC(=O)N5CCC(CC5)N6CC[NH+](CC6)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)C1CCN(CC1)C(=O)Nc1nccc(c1)Oc1ccc(c(c1)F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
InChI	1/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)/p+1/fC33H38F2N7O4/h37-40H/q+1
InChI_3D	1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)/p+1
AuxInfo	1/1/N:33,5,6,2,3,4,1,7,23,24,21,22,10,25,26,29,30,27,28,8,9,15,11,31,13,14,16,12,17,18,19,20,32,45,46,34,38,39,40,37,36,35,41,42,43,44/E:(2,3)(4,5)(9,10)(11,12)(14,15)(16,17)(18,19)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;s2d3;s1;s4d8;s7d9;s5d6;s8d12;s9;;;;;s21;;;s23;s24;;;s27;s28;s23s24;s18s19s21s22;;s10d17;s20s25s26;s27s28s31;s29s30s33;s11s18;s12s19;s17s20;d18;d19;d20;s13s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s33;s33;s38;s39;s40;s37;/rC:-2.3809,-3.3788,0;-5.9553,-9.3786,0;-4.3272,-8.7792,0;-1.517,-2.875,0;-5.6081,-10.3219,0;-3.9799,-9.7225,0;-.8675,.4975,0;-2.3868,-1.3737,0;.8675,.4975,0;-.8675,1.5027,0;-5.3131,-8.612,0;-3.2521,-2.8775,0;-1.5155,-1.875,0;;-4.6186,-10.4986,0;-3.2595,-1.8724,0;.8675,1.5027,0;-5.0186,-6.9052,0;-4.1115,-4.3813,0;1.7379,3.0001,0;-6.6094,-5.4398,0;-6.2711,-4.4988,0;4.3494,3.4976,0;3.4863,5.0027,0;3.4774,2.9976,0;2.6143,4.5027,0;5.9404,6.3068,0;4.3125,6.9065,0;6.2878,7.2499,0;4.66,7.8497,0;4.3495,4.4976,0;-5.6232,-5.2629,0;7.17,8.8921,0;0,2.0104,0;2.6054,3.4976,0;4.9544,6.1397,0;5.6494,8.026,0;-5.6586,-7.6736,0;-4.1159,-3.3813,0;1.735,2.0001,0;-4.0332,-7.0752,0;-3.2433,-4.8775,0;.8734,3.5027,0;0,-1,0;-4.2731,-11.4371,0;-4.1263,-1.3736,0;-2.3794,-3.8788,0;-6.4479,-9.2929,0;-4.0077,-8.3945,0;-1.0836,-3.1244,0;-5.9292,-10.7051,0;-3.4869,-9.8061,0;-1.3001,.2469,0;-2.3861,-.8737,0;1.3001,.2469,0;-1.3012,1.7514,0;-7.1021,-5.3548,0;-6.6077,-5.9398,0;-5.9516,-4.1142,0;-6.7052,-4.2507,0;4.8419,3.5839,0;4.5195,3.0274,0;3.1665,5.387,0;3.8096,5.3842,0;3.7984,2.6142,0;3.1564,2.6142,0;2.1214,4.4193,0;2.4456,4.9734,0;5.9375,5.8068,0;6.4324,6.2176,0;3.8803,7.1578,0;3.9903,6.5242,0;6.7194,6.9974,0;6.6122,7.6305,0;4.66,8.3497,0;4.1678,7.9375,0;4.8417,4.4098,0;7.4175,8.4577,0;6.9225,9.3266,0;7.6045,9.1396,0;-6.1513,-7.5886,0;-4.55,-3.1332,0;2.1673,1.7489,0;5.4793,8.4962,0;
Duplicates	DB11977_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11977_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11977_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11977_p7.sdf