CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192840 (2535284)

Formula C₄₃H₄₉ClFN₇O₇

MW 830.36

InChIKey VLFLARUCKPTAQH-YQENEGPONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 59

Number_Rings 6

Number_Bonds 113

Rotat_Bonds 22

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 14

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.92

logP 4.83

PSA 174.11

MR 232.403

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.90941

PM7_Total_Energy_ev -10046.97519

PM7_Electronic_Energy_ev -131244.8657

PM7_Dipole_Debye 14.21181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 669.99

PM7_COSMO_Volue_cubic_ang 1008.96

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 2.6944375859482435

OPENEYE_Name ~{N}-[6-[[2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]acetyl]amino]hexyl]-4-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxo-butanamide

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCC(=O)NCCCCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F

Canonical_SMILES ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCCCCNC(=O)CCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C43H49ClFN7O7/c44-27-41(56)52-19-7-8-30-26-31(12-14-37(30)52)59-28-39(54)47-18-6-2-1-5-17-46-38(53)15-16-40(55)50-20-22-51(23-21-50)43(58)34-24-29(11-13-35(34)45)25-36-32-9-3-4-10-33(32)42(57)49-48-36/h3-4,9-14,24,26H,1-2,5-8,15-23,25,27-28H2,(H,46,53)(H,47,54)(H,49,57)/f/h46-47,49H

InChI_3D 1S/C43H49ClFN7O7/c44-27-41(56)52-19-7-8-30-26-31(12-14-37(30)52)59-28-39(54)47-18-6-2-1-5-17-46-38(53)15-16-40(55)50-20-22-51(23-21-50)43(58)34-24-29(11-13-35(34)45)25-36-32-9-3-4-10-33(32)42(57)49-48-36/h3-4,9-14,24,26H,1-2,5-8,15-23,25,27-28H2,(H,46,53)(H,47,54)(H,49,57)

AuxInfo 1/1/N:38,39,1,2,40,41,27,26,3,4,5,7,8,6,36,34,42,43,28,31,32,29,30,9,33,10,35,37,15,14,17,11,12,13,18,19,16,24,25,22,23,20,21,59,58,49,50,44,45,48,47,46,55,56,53,54,51,52,57/E:(20,21)(22,23)/F:m/E:m/rA:108nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s12;s13;;;;;s14;s26;s27;;;s29;s30;s15s19;s22;s23;s24s34;s25;;s38;s38;s39;s40;s41;d19;s20s44;s16s23s28;s21s29s30;s22s31s32;s24s42;s25s43;d20;d21;d22;d23;d24;d25;s17s37;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s45;s49;s50;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-16.2739,-10.3307,0;-16.2664,-9.3219,0;3.4709,-4.0017,0;1.736,-2.9963,0;-14.5249,-9.3246,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-14.5257,-10.3246,0;2.6036,-2.4989,0;-15.3981,-10.8314,0;-15.3918,-8.8189,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-3.2491,-2.8561,0;-16.2656,-12.3387,0;-5.8518,-4.3481,0;-13.6536,-6.8242,0;-13.6555,-10.824,0;-13.6501,-11.8322,0;-14.5223,-12.3389,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;-4.1167,-3.3534,0;-16.2643,-13.3387,0;-4.9842,-3.8508,0;-14.5212,-7.3215,0;-9.3189,-5.3375,0;-10.1865,-5.8348,0;-8.4514,-4.8401,0;-11.054,-6.3322,0;-7.5838,-4.3428,0;-11.9216,-6.8295,0;3.4748,.0022,0;3.4735,1.0079,0;-15.4003,-11.8376,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-6.7163,-3.8455,0;-12.7891,-7.3268,0;2.5985,2.5124,0;.2146,-5.8718,0;-3.246,-1.8561,0;-17.1323,-11.8399,0;-5.8548,-5.3481,0;-13.6506,-5.8242,0;-15.3887,-7.8189,0;2.6032,-5.5093,0;-16.263,-14.3387,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-16.7074,-10.5801,0;-16.6982,-9.0699,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-14.0912,-9.0758,0;-13.1627,-10.9087,0;-13.4861,-10.3536,0;-13.4774,-12.3014,0;-13.1581,-11.7432,0;-14.8421,-12.7232,0;-14.1996,-12.7208,0;-.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;-4.3653,-2.9197,0;-3.868,-3.7872,0;-15.7643,-13.3381,0;-16.7643,-13.3394,0;-4.7355,-4.2846,0;-5.2329,-3.417,0;-14.7699,-6.8877,0;-14.2725,-7.7553,0;-9.0703,-5.7713,0;-9.5676,-4.9037,0;-10.4351,-5.401,0;-9.9378,-6.2686,0;-8.2027,-5.2739,0;-8.7,-4.4064,0;-11.3027,-5.8984,0;-10.8054,-6.7659,0;-7.3351,-4.7766,0;-7.8325,-3.909,0;-12.1703,-6.3957,0;-11.6729,-7.2633,0;3.9064,1.258,0;-6.7147,-3.3455,0;-12.7907,-7.8268,0;

Duplicates CHEMBL5192840

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192840.sdf

Formula	C₄₃H₄₉ClFN₇O₇
MW	830.36
InChIKey	VLFLARUCKPTAQH-YQENEGPONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	59
Number_Rings	6
Number_Bonds	113
Rotat_Bonds	22
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	14
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.92
logP	4.83
PSA	174.11
MR	232.403
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.90941
PM7_Total_Energy_ev	-10046.97519
PM7_Electronic_Energy_ev	-131244.8657
PM7_Dipole_Debye	14.21181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	669.99
PM7_COSMO_Volue_cubic_ang	1008.96
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	2.6944375859482435
OPENEYE_Name	~{N}-[6-[[2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]acetyl]amino]hexyl]-4-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxo-butanamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCC(=O)NCCCCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCCCCNC(=O)CCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C43H49ClFN7O7/c44-27-41(56)52-19-7-8-30-26-31(12-14-37(30)52)59-28-39(54)47-18-6-2-1-5-17-46-38(53)15-16-40(55)50-20-22-51(23-21-50)43(58)34-24-29(11-13-35(34)45)25-36-32-9-3-4-10-33(32)42(57)49-48-36/h3-4,9-14,24,26H,1-2,5-8,15-23,25,27-28H2,(H,46,53)(H,47,54)(H,49,57)/f/h46-47,49H
InChI_3D	1S/C43H49ClFN7O7/c44-27-41(56)52-19-7-8-30-26-31(12-14-37(30)52)59-28-39(54)47-18-6-2-1-5-17-46-38(53)15-16-40(55)50-20-22-51(23-21-50)43(58)34-24-29(11-13-35(34)45)25-36-32-9-3-4-10-33(32)42(57)49-48-36/h3-4,9-14,24,26H,1-2,5-8,15-23,25,27-28H2,(H,46,53)(H,47,54)(H,49,57)
AuxInfo	1/1/N:38,39,1,2,40,41,27,26,3,4,5,7,8,6,36,34,42,43,28,31,32,29,30,9,33,10,35,37,15,14,17,11,12,13,18,19,16,24,25,22,23,20,21,59,58,49,50,44,45,48,47,46,55,56,53,54,51,52,57/E:(20,21)(22,23)/F:m/E:m/rA:108nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s12;s13;;;;;s14;s26;s27;;;s29;s30;s15s19;s22;s23;s24s34;s25;;s38;s38;s39;s40;s41;d19;s20s44;s16s23s28;s21s29s30;s22s31s32;s24s42;s25s43;d20;d21;d22;d23;d24;d25;s17s37;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s45;s49;s50;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-16.2739,-10.3307,0;-16.2664,-9.3219,0;3.4709,-4.0017,0;1.736,-2.9963,0;-14.5249,-9.3246,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-14.5257,-10.3246,0;2.6036,-2.4989,0;-15.3981,-10.8314,0;-15.3918,-8.8189,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-3.2491,-2.8561,0;-16.2656,-12.3387,0;-5.8518,-4.3481,0;-13.6536,-6.8242,0;-13.6555,-10.824,0;-13.6501,-11.8322,0;-14.5223,-12.3389,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;-4.1167,-3.3534,0;-16.2643,-13.3387,0;-4.9842,-3.8508,0;-14.5212,-7.3215,0;-9.3189,-5.3375,0;-10.1865,-5.8348,0;-8.4514,-4.8401,0;-11.054,-6.3322,0;-7.5838,-4.3428,0;-11.9216,-6.8295,0;3.4748,.0022,0;3.4735,1.0079,0;-15.4003,-11.8376,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-6.7163,-3.8455,0;-12.7891,-7.3268,0;2.5985,2.5124,0;.2146,-5.8718,0;-3.246,-1.8561,0;-17.1323,-11.8399,0;-5.8548,-5.3481,0;-13.6506,-5.8242,0;-15.3887,-7.8189,0;2.6032,-5.5093,0;-16.263,-14.3387,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-16.7074,-10.5801,0;-16.6982,-9.0699,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-14.0912,-9.0758,0;-13.1627,-10.9087,0;-13.4861,-10.3536,0;-13.4774,-12.3014,0;-13.1581,-11.7432,0;-14.8421,-12.7232,0;-14.1996,-12.7208,0;-.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;-4.3653,-2.9197,0;-3.868,-3.7872,0;-15.7643,-13.3381,0;-16.7643,-13.3394,0;-4.7355,-4.2846,0;-5.2329,-3.417,0;-14.7699,-6.8877,0;-14.2725,-7.7553,0;-9.0703,-5.7713,0;-9.5676,-4.9037,0;-10.4351,-5.401,0;-9.9378,-6.2686,0;-8.2027,-5.2739,0;-8.7,-4.4064,0;-11.3027,-5.8984,0;-10.8054,-6.7659,0;-7.3351,-4.7766,0;-7.8325,-3.909,0;-12.1703,-6.3957,0;-11.6729,-7.2633,0;3.9064,1.258,0;-6.7147,-3.3455,0;-12.7907,-7.8268,0;
Duplicates	CHEMBL5192840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192840.sdf