CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195044_m2_p0 (2537707)

Formula C₃₃H₄₁FN₆O₄

MW 604.72

InChIKey VDXHMVOTEGCWKV-GEMOIWNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.96

logP 5.3561

PSA 128.59

MR 173.7

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.58892

PM7_Total_Energy_ev -7370.03606

PM7_Electronic_Energy_ev -67752.17244

PM7_Dipole_Debye 4.21595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 650.65

PM7_COSMO_Volue_cubic_ang 727.55

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 3.1312397384305837

OPENEYE_Name 4-[(~{E})-[7-fluoro-9-oxo-6-(3-pyrrolidin-1-ylpropylamino)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]-~{N}-[7-(hydroxyamino)-7-oxo-heptyl]benzamide

SMILES c1cc(ccc1C=C2c3nc4cc(c(cc4c(=O)n3CC2)F)NCCCN5CCCC5)C(=O)NCCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCNC(=O)c1ccc(cc1)/C=C/1CCn2c1nc1cc(NCCCN3CCCC3)c(cc1c2=O)F

InChI 1/C33H41FN6O4/c34-27-21-26-28(22-29(27)35-15-7-18-39-16-5-6-17-39)37-31-25(13-19-40(31)33(26)43)20-23-9-11-24(12-10-23)32(42)36-14-4-2-1-3-8-30(41)38-44/h9-12,20-22,35,44H,1-8,13-19H2,(H,36,42)(H,38,41)/f/h36,38H

InChI_3D 1S/C33H41FN6O4/c34-27-21-26-28(22-29(27)35-15-7-18-39-16-5-6-17-39)37-31-25(13-19-40(31)33(26)43)20-23-9-11-24(12-10-23)32(42)36-14-4-2-1-3-8-30(41)38-44/h9-12,20-22,35,44H,1-8,13-19H2,(H,36,42)(H,38,41)/b25-20+

AuxInfo 1/1/N:27,28,26,29,20,21,30,25,1,2,3,4,19,32,33,23,24,31,22,16,5,6,8,9,14,7,12,10,11,18,15,17,13,44,37,38,34,39,36,35,42,41,40,43/E:(5,6)(9,10)(11,12)(16,17)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s7;s6;s5d11;s7;;s14;s8w14;s9;;s14;;s20;s19;s20;s21;s18;s25;s26;s27;s28;;s30;s29;s30;s10d15;s13s15s22;s23s24s31;s11s33;s17s32;s18;d13;d17;d18;s39;s12;s1;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;s38;s39;s43;/rC:3.8794,-3.5158,0;2.5905,-2.3544,0;3.2066,-4.2625,0;1.9176,-3.1012,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;3.568,-2.5655,0;2.2222,-4.059,0;1.7371,0,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.7394,-1.2654,0;1.5529,-4.8019,0;-2.8241,-10.9535,0;5.0234,.501,0;-5.9196,1.8268,0;-5.4214,2.6956,0;4.4313,1.3165,0;-5.2464,1.0874,0;-4.4406,2.4926,0;-2.1548,-10.2106,0;-1.4854,-9.4677,0;-.816,-8.7248,0;-.1466,-7.9818,0;.5228,-7.2389,0;-2.5988,.4963,0;-3.4655,.9951,0;1.1922,-6.496,0;-1.732,-.0025,0;2.6037,-.4989,0;3.4726,1.0054,0;-4.3323,1.4938,0;-.8653,-.5012,0;1.8615,-5.7531,0;-2.5155,-11.9047,0;2.5999,2.5124,0;.5748,-4.5937,0;-3.8022,-10.7453,0;-3.1848,-12.6476,0;-.8675,1.5032,0;4.3686,-3.6192,0;2.4368,-1.8786,0;3.3623,-4.7377,0;1.4289,-2.9956,0;.8679,2.0135,0;.8677,-.9978,0;5.2284,-1.3695,0;5.3951,.8354,0;5.3949,.1663,0;-6.3252,2.1191,0;-6.2524,1.4536,0;-5.269,3.1718,0;-5.8789,2.8972,0;4.2281,1.7733,0;4.8644,1.5664,0;-5.6498,.7921,0;-4.9957,.6548,0;-3.9406,2.4946,0;-4.3907,2.9901,0;-2.5262,-9.8759,0;-1.7833,-10.5453,0;-1.8568,-9.133,0;-1.1139,-9.8024,0;-1.1875,-8.3901,0;-.4445,-9.0595,0;-.5181,-7.6472,0;.2248,-8.3165,0;.1513,-6.9042,0;.8942,-7.5736,0;-2.8482,.0629,0;-2.3494,.9297,0;-3.2161,1.4284,0;-3.7149,.5617,0;.8207,-6.1613,0;1.5636,-6.8307,0;-1.9814,-.4358,0;-1.4827,.4309,0;-.8646,-1.0012,0;2.3506,-5.8572,0;-2.0264,-12.0088,0;-3.0305,-13.1232,0;

Duplicates CHEMBL5195044_m2_p0;CHEMBL5222254_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195044_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195044_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195044_m2_p0.sdf

Formula	C₃₃H₄₁FN₆O₄
MW	604.72
InChIKey	VDXHMVOTEGCWKV-GEMOIWNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.96
logP	5.3561
PSA	128.59
MR	173.7
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.58892
PM7_Total_Energy_ev	-7370.03606
PM7_Electronic_Energy_ev	-67752.17244
PM7_Dipole_Debye	4.21595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	650.65
PM7_COSMO_Volue_cubic_ang	727.55
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	3.1312397384305837
OPENEYE_Name	4-[(~{E})-[7-fluoro-9-oxo-6-(3-pyrrolidin-1-ylpropylamino)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]-~{N}-[7-(hydroxyamino)-7-oxo-heptyl]benzamide
SMILES	c1cc(ccc1C=C2c3nc4cc(c(cc4c(=O)n3CC2)F)NCCCN5CCCC5)C(=O)NCCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCNC(=O)c1ccc(cc1)/C=C/1CCn2c1nc1cc(NCCCN3CCCC3)c(cc1c2=O)F
InChI	1/C33H41FN6O4/c34-27-21-26-28(22-29(27)35-15-7-18-39-16-5-6-17-39)37-31-25(13-19-40(31)33(26)43)20-23-9-11-24(12-10-23)32(42)36-14-4-2-1-3-8-30(41)38-44/h9-12,20-22,35,44H,1-8,13-19H2,(H,36,42)(H,38,41)/f/h36,38H
InChI_3D	1S/C33H41FN6O4/c34-27-21-26-28(22-29(27)35-15-7-18-39-16-5-6-17-39)37-31-25(13-19-40(31)33(26)43)20-23-9-11-24(12-10-23)32(42)36-14-4-2-1-3-8-30(41)38-44/h9-12,20-22,35,44H,1-8,13-19H2,(H,36,42)(H,38,41)/b25-20+
AuxInfo	1/1/N:27,28,26,29,20,21,30,25,1,2,3,4,19,32,33,23,24,31,22,16,5,6,8,9,14,7,12,10,11,18,15,17,13,44,37,38,34,39,36,35,42,41,40,43/E:(5,6)(9,10)(11,12)(16,17)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s7;s6;s5d11;s7;;s14;s8w14;s9;;s14;;s20;s19;s20;s21;s18;s25;s26;s27;s28;;s30;s29;s30;s10d15;s13s15s22;s23s24s31;s11s33;s17s32;s18;d13;d17;d18;s39;s12;s1;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;s38;s39;s43;/rC:3.8794,-3.5158,0;2.5905,-2.3544,0;3.2066,-4.2625,0;1.9176,-3.1012,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;3.568,-2.5655,0;2.2222,-4.059,0;1.7371,0,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.7394,-1.2654,0;1.5529,-4.8019,0;-2.8241,-10.9535,0;5.0234,.501,0;-5.9196,1.8268,0;-5.4214,2.6956,0;4.4313,1.3165,0;-5.2464,1.0874,0;-4.4406,2.4926,0;-2.1548,-10.2106,0;-1.4854,-9.4677,0;-.816,-8.7248,0;-.1466,-7.9818,0;.5228,-7.2389,0;-2.5988,.4963,0;-3.4655,.9951,0;1.1922,-6.496,0;-1.732,-.0025,0;2.6037,-.4989,0;3.4726,1.0054,0;-4.3323,1.4938,0;-.8653,-.5012,0;1.8615,-5.7531,0;-2.5155,-11.9047,0;2.5999,2.5124,0;.5748,-4.5937,0;-3.8022,-10.7453,0;-3.1848,-12.6476,0;-.8675,1.5032,0;4.3686,-3.6192,0;2.4368,-1.8786,0;3.3623,-4.7377,0;1.4289,-2.9956,0;.8679,2.0135,0;.8677,-.9978,0;5.2284,-1.3695,0;5.3951,.8354,0;5.3949,.1663,0;-6.3252,2.1191,0;-6.2524,1.4536,0;-5.269,3.1718,0;-5.8789,2.8972,0;4.2281,1.7733,0;4.8644,1.5664,0;-5.6498,.7921,0;-4.9957,.6548,0;-3.9406,2.4946,0;-4.3907,2.9901,0;-2.5262,-9.8759,0;-1.7833,-10.5453,0;-1.8568,-9.133,0;-1.1139,-9.8024,0;-1.1875,-8.3901,0;-.4445,-9.0595,0;-.5181,-7.6472,0;.2248,-8.3165,0;.1513,-6.9042,0;.8942,-7.5736,0;-2.8482,.0629,0;-2.3494,.9297,0;-3.2161,1.4284,0;-3.7149,.5617,0;.8207,-6.1613,0;1.5636,-6.8307,0;-1.9814,-.4358,0;-1.4827,.4309,0;-.8646,-1.0012,0;2.3506,-5.8572,0;-2.0264,-12.0088,0;-3.0305,-13.1232,0;
Duplicates	CHEMBL5195044_m2_p0;CHEMBL5222254_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195044_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195044_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195044_m2_p0.sdf