CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195527_t0 (2538260)

Formula C₂₉H₂₄FN₅O₅

MW 541.54

InChIKey CMKHQKYAIADDSU-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.76

logP 3.8494

PSA 136.03

MR 154.566

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.4578

PM7_Total_Energy_ev -6755.00674

PM7_Electronic_Energy_ev -62799.74177

PM7_Dipole_Debye 3.12684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev -1.716

PM7_COSMO_Area_square_ang 496.5

PM7_COSMO_Volue_cubic_ang 626.21

PM7_Electron_Affinity_ev 1.716

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -5.5595

PM7_Electronigativity_ev 5.5595

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 4.020819598022635

OPENEYE_Name 4-[[4-fluoro-3-[4-[(~{E})-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C=Cc5cccc(c5)[N+](=O)[O-])F

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2)/C=C/c1cccc(c1)[N](=O)O

InChI 1/C29H24FN5O5/c30-25-10-8-20(18-26-22-6-1-2-7-23(22)28(37)32-31-26)17-24(25)29(38)34-14-12-33(13-15-34)27(36)11-9-19-4-3-5-21(16-19)35(39)40/h1-11,16-17H,12-15,18H2,(H,32,37)/f/h32H

InChI_3D 1S/C29H25FN5O5/c30-25-10-8-20(18-26-22-6-1-2-7-23(22)28(37)32-31-26)17-24(25)29(38)34-14-12-33(13-15-34)27(36)11-9-19-4-3-5-21(16-19)35(39)40/h1-11,16-17H,12-15,18H2,(H,32,37)(H,39,40)/b11-9+

AuxInfo 1/1/N:1,2,3,6,8,4,5,7,21,9,22,27,28,25,26,11,10,29,14,16,17,12,13,15,18,19,24,20,23,40,30,31,33,32,34,38,36,37,35,39/E:(12,13)(14,15)(39,40)/F:m/E:m/CRV:35.5/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;;d4;d5s12;s6d11;s10;s7d10;d8s11;s9d15;s12;s13;s14;w21;s15;s22;;;s25;s26;s16s19;d19;s20s30;s23s25s26;s24s27s28;s17;s34;d20;d23;d24;d34;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:;0,1.0057,0;-7.5837,-3.3403,0;.8679,-.4978,0;.8679,1.5135,0;-6.7139,-2.8467,0;3.471,-2.9965,0;-7.5882,-4.3455,0;3.4709,-4.0017,0;1.736,-2.9963,0;-5.8532,-4.3533,0;1.7371,0,0;1.7358,1.0057,0;-5.8487,-3.3481,0;1.7359,-4.0015,0;2.6036,-2.4989,0;-6.723,-4.8571,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;-4.9811,-2.8508,0;-4.1167,-3.3534,0;.2177,-4.8718,0;-3.2491,-2.8561,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;3.4748,.0022,0;3.4735,1.0079,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-6.7276,-5.8571,0;-7.5958,-6.3532,0;2.5985,2.5124,0;.2146,-5.8718,0;-3.246,-1.8561,0;-5.8638,-6.361,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;-8.0152,-3.0877,0;.8677,-.9978,0;.8679,2.0135,0;-6.7117,-2.3467,0;3.9037,-2.7459,0;-8.0231,-4.5922,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-5.4206,-4.604,0;-4.9796,-2.3508,0;-4.1182,-3.8534,0;-.149,-3.4585,0;-.4681,-2.9,0;-1.8352,-5.2513,0;-1.1921,-5.2523,0;-1.1866,-2.4826,0;-1.8286,-2.4788,0;-2.8744,-4.2773,0;-2.5534,-4.8334,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;

Duplicates CHEMBL5195527_t0;CHEMBL5195527_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195527_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195527_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195527_t0.sdf

Formula	C₂₉H₂₄FN₅O₅
MW	541.54
InChIKey	CMKHQKYAIADDSU-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.76
logP	3.8494
PSA	136.03
MR	154.566
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.4578
PM7_Total_Energy_ev	-6755.00674
PM7_Electronic_Energy_ev	-62799.74177
PM7_Dipole_Debye	3.12684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	-1.716
PM7_COSMO_Area_square_ang	496.5
PM7_COSMO_Volue_cubic_ang	626.21
PM7_Electron_Affinity_ev	1.716
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-5.5595
PM7_Electronigativity_ev	5.5595
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	4.020819598022635
OPENEYE_Name	4-[[4-fluoro-3-[4-[(~{E})-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C=Cc5cccc(c5)[N+](=O)[O-])F
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2)/C=C/c1cccc(c1)[N](=O)O
InChI	1/C29H24FN5O5/c30-25-10-8-20(18-26-22-6-1-2-7-23(22)28(37)32-31-26)17-24(25)29(38)34-14-12-33(13-15-34)27(36)11-9-19-4-3-5-21(16-19)35(39)40/h1-11,16-17H,12-15,18H2,(H,32,37)/f/h32H
InChI_3D	1S/C29H25FN5O5/c30-25-10-8-20(18-26-22-6-1-2-7-23(22)28(37)32-31-26)17-24(25)29(38)34-14-12-33(13-15-34)27(36)11-9-19-4-3-5-21(16-19)35(39)40/h1-11,16-17H,12-15,18H2,(H,32,37)(H,39,40)/b11-9+
AuxInfo	1/1/N:1,2,3,6,8,4,5,7,21,9,22,27,28,25,26,11,10,29,14,16,17,12,13,15,18,19,24,20,23,40,30,31,33,32,34,38,36,37,35,39/E:(12,13)(14,15)(39,40)/F:m/E:m/CRV:35.5/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;;d4;d5s12;s6d11;s10;s7d10;d8s11;s9d15;s12;s13;s14;w21;s15;s22;;;s25;s26;s16s19;d19;s20s30;s23s25s26;s24s27s28;s17;s34;d20;d23;d24;d34;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:;0,1.0057,0;-7.5837,-3.3403,0;.8679,-.4978,0;.8679,1.5135,0;-6.7139,-2.8467,0;3.471,-2.9965,0;-7.5882,-4.3455,0;3.4709,-4.0017,0;1.736,-2.9963,0;-5.8532,-4.3533,0;1.7371,0,0;1.7358,1.0057,0;-5.8487,-3.3481,0;1.7359,-4.0015,0;2.6036,-2.4989,0;-6.723,-4.8571,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;-4.9811,-2.8508,0;-4.1167,-3.3534,0;.2177,-4.8718,0;-3.2491,-2.8561,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;3.4748,.0022,0;3.4735,1.0079,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-6.7276,-5.8571,0;-7.5958,-6.3532,0;2.5985,2.5124,0;.2146,-5.8718,0;-3.246,-1.8561,0;-5.8638,-6.361,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;-8.0152,-3.0877,0;.8677,-.9978,0;.8679,2.0135,0;-6.7117,-2.3467,0;3.9037,-2.7459,0;-8.0231,-4.5922,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-5.4206,-4.604,0;-4.9796,-2.3508,0;-4.1182,-3.8534,0;-.149,-3.4585,0;-.4681,-2.9,0;-1.8352,-5.2513,0;-1.1921,-5.2523,0;-1.1866,-2.4826,0;-1.8286,-2.4788,0;-2.8744,-4.2773,0;-2.5534,-4.8334,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;
Duplicates	CHEMBL5195527_t0;CHEMBL5195527_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195527_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195527_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195527_t0.sdf