CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195044_m2_p7 (2537708)

Formula C₃₃H₄₂FN₆O₄

MW 605.73

InChIKey VDXHMVOTEGCWKV-ODIXZXSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.96

logP 5.5703

PSA 129.79

MR 174.663

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.48001

PM7_Total_Energy_ev -7377.2346

PM7_Electronic_Energy_ev -68695.26273

PM7_Dipole_Debye 39.43817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.427

PM7_LUMO_Energy_ev -3.814

PM7_COSMO_Area_square_ang 652.3

PM7_COSMO_Volue_cubic_ang 731.01

PM7_Electron_Affinity_ev 3.814

PM7_Ionization_Energy_ev 10.427

PM7_Energy_Gap_ev 6.613

PM7_Global_Hardness_ev 3.3065

PM7_Global_Softness_ev 0.3024345985180705

PM7_Chemical_Potential_ev -7.1205

PM7_Electronigativity_ev 7.1205

PM7_Back_Donation_Energy_ev -0.826625

PM7_Electrophilicity_ev 7.666946960532285

OPENEYE_Name 4-[(~{E})-[7-fluoro-9-oxo-6-(3-pyrrolidin-1-ium-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)NCCC[NH+]5CCCC5)C(=O)NCCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCNC(=O)c1ccc(cc1)/C=C/1CCn2c1nc1cc(NCCC[NH+]3CCCC3)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)/p+1/fC33H42FN6O4/h36,38-39H/q+1

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)/p+1/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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:4.613,-3.6719,0;3.324,-2.5106,0;3.9401,-4.4187,0;2.6512,-3.2573,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;4.3015,-2.7217,0;2.9558,-4.2152,0;1.7371,0,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.9709,-1.9787,0;2.2864,-4.9581,0;-2.0906,-11.1097,0;5.0234,.501,0;-2.2635,-6.0615,0;-1.5198,-6.7321,0;4.4313,1.3165,0;-1.8538,-5.1493,0;-.6508,-6.2341,0;-1.4212,-10.3668,0;-.7518,-9.6239,0;-.0824,-8.8809,0;.5869,-8.138,0;1.2563,-7.3951,0;-.8625,-2.5012,0;-.8611,-3.5012,0;1.9257,-6.6522,0;-.8639,-1.5012,0;2.6037,-.4989,0;3.4726,1.0054,0;-.8586,-5.2512,0;-.8653,-.5012,0;2.5951,-5.9093,0;-1.7819,-12.0609,0;2.5999,2.5124,0;1.3083,-4.7499,0;-3.0687,-10.9015,0;-2.4513,-12.8038,0;-.8675,1.5032,0;5.1022,-3.7754,0;3.1704,-2.0348,0;4.0959,-4.8938,0;2.1624,-3.1518,0;.8679,2.0135,0;.8677,-.9978,0;5.4599,-2.0829,0;5.3951,.8354,0;5.3949,.1663,0;-2.5581,-6.4655,0;-2.6959,-5.8104,0;-1.2268,-7.1373,0;-1.8919,-7.0661,0;4.2281,1.7733,0;4.8644,1.5664,0;-2.3291,-4.9942,0;-1.7501,-4.6602,0;-.175,-6.0805,0;-.4486,-6.6914,0;-1.7927,-10.0321,0;-1.0497,-10.7015,0;-1.1233,-9.2892,0;-.3804,-9.9586,0;-.4539,-8.5463,0;.289,-9.2156,0;.2155,-7.8033,0;.9584,-8.4727,0;.8849,-7.0604,0;1.6278,-7.7298,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.3611,-3.5005,0;-1.3611,-3.5019,0;1.5543,-6.3175,0;2.2972,-6.9869,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-1.2987,-.2518,0;3.0841,-6.0134,0;-1.2929,-12.165,0;-2.2969,-13.2794,0;-.3613,-5.1989,0;

Duplicates CHEMBL5195044_m2_p7;CHEMBL5222254_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195044_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195044_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195044_m2_p7.sdf

Formula	C₃₃H₄₂FN₆O₄
MW	605.73
InChIKey	VDXHMVOTEGCWKV-ODIXZXSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.96
logP	5.5703
PSA	129.79
MR	174.663
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.48001
PM7_Total_Energy_ev	-7377.2346
PM7_Electronic_Energy_ev	-68695.26273
PM7_Dipole_Debye	39.43817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.427
PM7_LUMO_Energy_ev	-3.814
PM7_COSMO_Area_square_ang	652.3
PM7_COSMO_Volue_cubic_ang	731.01
PM7_Electron_Affinity_ev	3.814
PM7_Ionization_Energy_ev	10.427
PM7_Energy_Gap_ev	6.613
PM7_Global_Hardness_ev	3.3065
PM7_Global_Softness_ev	0.3024345985180705
PM7_Chemical_Potential_ev	-7.1205
PM7_Electronigativity_ev	7.1205
PM7_Back_Donation_Energy_ev	-0.826625
PM7_Electrophilicity_ev	7.666946960532285
OPENEYE_Name	4-[(~{E})-[7-fluoro-9-oxo-6-(3-pyrrolidin-1-ium-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)NCCC[NH+]5CCCC5)C(=O)NCCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCNC(=O)c1ccc(cc1)/C=C/1CCn2c1nc1cc(NCCC[NH+]3CCCC3)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)/p+1/fC33H42FN6O4/h36,38-39H/q+1
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)/p+1/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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:4.613,-3.6719,0;3.324,-2.5106,0;3.9401,-4.4187,0;2.6512,-3.2573,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;4.3015,-2.7217,0;2.9558,-4.2152,0;1.7371,0,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.9709,-1.9787,0;2.2864,-4.9581,0;-2.0906,-11.1097,0;5.0234,.501,0;-2.2635,-6.0615,0;-1.5198,-6.7321,0;4.4313,1.3165,0;-1.8538,-5.1493,0;-.6508,-6.2341,0;-1.4212,-10.3668,0;-.7518,-9.6239,0;-.0824,-8.8809,0;.5869,-8.138,0;1.2563,-7.3951,0;-.8625,-2.5012,0;-.8611,-3.5012,0;1.9257,-6.6522,0;-.8639,-1.5012,0;2.6037,-.4989,0;3.4726,1.0054,0;-.8586,-5.2512,0;-.8653,-.5012,0;2.5951,-5.9093,0;-1.7819,-12.0609,0;2.5999,2.5124,0;1.3083,-4.7499,0;-3.0687,-10.9015,0;-2.4513,-12.8038,0;-.8675,1.5032,0;5.1022,-3.7754,0;3.1704,-2.0348,0;4.0959,-4.8938,0;2.1624,-3.1518,0;.8679,2.0135,0;.8677,-.9978,0;5.4599,-2.0829,0;5.3951,.8354,0;5.3949,.1663,0;-2.5581,-6.4655,0;-2.6959,-5.8104,0;-1.2268,-7.1373,0;-1.8919,-7.0661,0;4.2281,1.7733,0;4.8644,1.5664,0;-2.3291,-4.9942,0;-1.7501,-4.6602,0;-.175,-6.0805,0;-.4486,-6.6914,0;-1.7927,-10.0321,0;-1.0497,-10.7015,0;-1.1233,-9.2892,0;-.3804,-9.9586,0;-.4539,-8.5463,0;.289,-9.2156,0;.2155,-7.8033,0;.9584,-8.4727,0;.8849,-7.0604,0;1.6278,-7.7298,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.3611,-3.5005,0;-1.3611,-3.5019,0;1.5543,-6.3175,0;2.2972,-6.9869,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-1.2987,-.2518,0;3.0841,-6.0134,0;-1.2929,-12.165,0;-2.2969,-13.2794,0;-.3613,-5.1989,0;
Duplicates	CHEMBL5195044_m2_p7;CHEMBL5222254_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195044_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195044_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195044_m2_p7.sdf