CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11977_p0 (9700)

Formula C₃₃H₃₇F₂N₇O₄

MW 633.7

InChIKey UQRCJCNVNUFYDX-LHJOIZJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.48

logP 4.7859

PSA 119.14

MR 180.225

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.86495

PM7_Total_Energy_ev -7967.0041

PM7_Electronic_Energy_ev -76885.40167

PM7_Dipole_Debye 5.01211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 640.03

PM7_COSMO_Volue_cubic_ang 736.29

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 2.8425717192268567

OPENEYE_Name ~{N}1'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-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)N6CCN(CC6)C

Canonical_SMILES CN1CCN(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)/f/h37-39H

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)

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:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5995,1.4976,0;-6.6094,-5.4398,0;-6.2711,-4.4988,0;4.3479,3.5002,0;5.211,1.9951,0;3.4759,3.0001,0;4.339,1.495,0;7.2714,1.7465,0;7.576,3.4543,0;8.2609,1.57,0;8.5655,3.2778,0;5.2111,2.9951,0;-5.6232,-5.2629,0;9.8973,2.1592,0;0,2.0104,0;3.467,1.995,0;6.9339,2.6878,0;8.9128,2.3348,0;-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;2.5966,.4976,0;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;4.6712,3.8816,0;4.0281,3.8844,0;5.3811,1.5249,0;5.7035,2.0814,0;3.3072,3.4708,0;2.9829,2.9167,0;4.018,1.1117,0;4.66,1.1117,0;6.7787,1.6615,0;7.27,1.2465,0;7.7476,3.924,0;7.1431,3.7044,0;8.0881,1.1008,0;8.6924,1.3175,0;9.0578,3.3656,0;8.5656,3.7778,0;5.3839,3.4643,0;9.8095,1.667,0;9.9851,2.6514,0;10.3895,2.0714,0;-6.1513,-7.5886,0;-4.55,-3.1332,0;1.7365,2.5001,0;

Duplicates DB11977_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11977_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11977_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11977_p0.sdf

Formula	C₃₃H₃₇F₂N₇O₄
MW	633.7
InChIKey	UQRCJCNVNUFYDX-LHJOIZJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.48
logP	4.7859
PSA	119.14
MR	180.225
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.86495
PM7_Total_Energy_ev	-7967.0041
PM7_Electronic_Energy_ev	-76885.40167
PM7_Dipole_Debye	5.01211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	640.03
PM7_COSMO_Volue_cubic_ang	736.29
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	2.8425717192268567
OPENEYE_Name	~{N}1'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-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)N6CCN(CC6)C
Canonical_SMILES	CN1CCN(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)/f/h37-39H
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)
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:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5995,1.4976,0;-6.6094,-5.4398,0;-6.2711,-4.4988,0;4.3479,3.5002,0;5.211,1.9951,0;3.4759,3.0001,0;4.339,1.495,0;7.2714,1.7465,0;7.576,3.4543,0;8.2609,1.57,0;8.5655,3.2778,0;5.2111,2.9951,0;-5.6232,-5.2629,0;9.8973,2.1592,0;0,2.0104,0;3.467,1.995,0;6.9339,2.6878,0;8.9128,2.3348,0;-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;2.5966,.4976,0;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;4.6712,3.8816,0;4.0281,3.8844,0;5.3811,1.5249,0;5.7035,2.0814,0;3.3072,3.4708,0;2.9829,2.9167,0;4.018,1.1117,0;4.66,1.1117,0;6.7787,1.6615,0;7.27,1.2465,0;7.7476,3.924,0;7.1431,3.7044,0;8.0881,1.1008,0;8.6924,1.3175,0;9.0578,3.3656,0;8.5656,3.7778,0;5.3839,3.4643,0;9.8095,1.667,0;9.9851,2.6514,0;10.3895,2.0714,0;-6.1513,-7.5886,0;-4.55,-3.1332,0;1.7365,2.5001,0;
Duplicates	DB11977_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11977_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11977_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11977_p0.sdf