CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199898 (2542891)

Formula C₃₈H₄₀ClFN₆O₆

MW 731.22

InChIKey SRFRWAQKUODVKQ-BLHHPTNJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.73

logP 4.1526

PSA 145.01

MR 205.366

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.26917

PM7_Total_Energy_ev -8829.00382

PM7_Electronic_Energy_ev -106318.76849

PM7_Dipole_Debye 7.02812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 571.28

PM7_COSMO_Volue_cubic_ang 879.63

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.8358171834625323

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

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

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

InChI 1/C38H40ClFN6O6/c39-23-36(49)46-15-5-6-26-22-27(11-13-33(26)46)52-24-34(47)41-14-4-3-9-35(48)44-16-18-45(19-17-44)38(51)30-20-25(10-12-31(30)40)21-32-28-7-1-2-8-29(28)37(50)43-42-32/h1-2,7-8,10-13,20,22H,3-6,9,14-19,21,23-24H2,(H,41,47)(H,43,50)/f/h41,43H

InChI_3D 1S/C38H40ClFN6O6/c39-23-36(49)46-15-5-6-26-22-27(11-13-33(26)46)52-24-34(47)41-14-4-3-9-35(48)44-16-18-45(19-17-44)38(51)30-20-25(10-12-31(30)40)21-32-28-7-1-2-8-29(28)37(50)43-42-32/h1-2,7-8,10-13,20,22H,3-6,9,14-19,21,23-24H2,(H,41,47)(H,43,50)

AuxInfo 1/1/N:1,2,36,37,26,25,3,4,33,5,7,8,6,38,27,30,31,28,29,9,32,10,34,35,15,14,17,11,12,13,18,19,16,24,22,23,20,21,52,51,44,39,40,43,42,41,49,47,48,45,46,50/E:(16,17)(18,19)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s12;s13;;;;s14;s25;s26;;;s28;s29;s15s19;s22;s23;s24;s33;s36;s37;d19;s20s39;s16s23s27;s21s28s29;s22s30s31;s24s38;d20;d21;d22;d23;d24;s17s35;s18;s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;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;s40;s44;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-11.0717,-8.3467,0;-11.0641,-7.3379,0;3.4709,-4.0017,0;1.736,-2.9963,0;-9.3226,-7.3406,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-9.3234,-8.3406,0;2.6036,-2.4989,0;-10.1958,-8.8474,0;-10.1895,-6.8348,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-3.2491,-2.8561,0;-11.0634,-10.3547,0;-8.4514,-4.8401,0;-8.4532,-8.84,0;-8.4478,-9.8482,0;-9.32,-10.3548,0;-.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;-11.0621,-11.3547,0;-9.3189,-5.3375,0;-4.9842,-3.8508,0;-5.8518,-4.3481,0;-6.7193,-4.8455,0;3.4748,.0022,0;3.4735,1.0079,0;-10.198,-9.8535,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-7.5869,-5.3428,0;2.5985,2.5124,0;.2146,-5.8718,0;-3.246,-1.8561,0;-11.93,-9.8558,0;-8.4483,-3.8401,0;-10.1865,-5.8348,0;2.6032,-5.5093,0;-11.0607,-12.3547,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-11.5051,-8.596,0;-11.496,-7.0859,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-8.8889,-7.0918,0;-7.9604,-8.9246,0;-8.2838,-8.3695,0;-8.2751,-10.3174,0;-7.9558,-9.7591,0;-9.6398,-10.7392,0;-8.9973,-10.7368,0;-.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;-10.5621,-11.354,0;-11.5621,-11.3553,0;-9.5676,-4.9037,0;-9.0703,-5.7713,0;-5.2329,-3.417,0;-4.7355,-4.2846,0;-6.1004,-3.9143,0;-5.6031,-4.7819,0;-6.968,-4.4117,0;-6.4707,-5.2792,0;3.9064,1.258,0;-7.5884,-5.8428,0;

Duplicates CHEMBL5199898

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199898.sdf

Formula	C₃₈H₄₀ClFN₆O₆
MW	731.22
InChIKey	SRFRWAQKUODVKQ-BLHHPTNJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.73
logP	4.1526
PSA	145.01
MR	205.366
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.26917
PM7_Total_Energy_ev	-8829.00382
PM7_Electronic_Energy_ev	-106318.76849
PM7_Dipole_Debye	7.02812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	571.28
PM7_COSMO_Volue_cubic_ang	879.63
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.8358171834625323
OPENEYE_Name	2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]-~{N}-[5-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxo-pentyl]acetamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C38H40ClFN6O6/c39-23-36(49)46-15-5-6-26-22-27(11-13-33(26)46)52-24-34(47)41-14-4-3-9-35(48)44-16-18-45(19-17-44)38(51)30-20-25(10-12-31(30)40)21-32-28-7-1-2-8-29(28)37(50)43-42-32/h1-2,7-8,10-13,20,22H,3-6,9,14-19,21,23-24H2,(H,41,47)(H,43,50)/f/h41,43H
InChI_3D	1S/C38H40ClFN6O6/c39-23-36(49)46-15-5-6-26-22-27(11-13-33(26)46)52-24-34(47)41-14-4-3-9-35(48)44-16-18-45(19-17-44)38(51)30-20-25(10-12-31(30)40)21-32-28-7-1-2-8-29(28)37(50)43-42-32/h1-2,7-8,10-13,20,22H,3-6,9,14-19,21,23-24H2,(H,41,47)(H,43,50)
AuxInfo	1/1/N:1,2,36,37,26,25,3,4,33,5,7,8,6,38,27,30,31,28,29,9,32,10,34,35,15,14,17,11,12,13,18,19,16,24,22,23,20,21,52,51,44,39,40,43,42,41,49,47,48,45,46,50/E:(16,17)(18,19)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s12;s13;;;;s14;s25;s26;;;s28;s29;s15s19;s22;s23;s24;s33;s36;s37;d19;s20s39;s16s23s27;s21s28s29;s22s30s31;s24s38;d20;d21;d22;d23;d24;s17s35;s18;s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;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;s40;s44;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-11.0717,-8.3467,0;-11.0641,-7.3379,0;3.4709,-4.0017,0;1.736,-2.9963,0;-9.3226,-7.3406,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-9.3234,-8.3406,0;2.6036,-2.4989,0;-10.1958,-8.8474,0;-10.1895,-6.8348,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-3.2491,-2.8561,0;-11.0634,-10.3547,0;-8.4514,-4.8401,0;-8.4532,-8.84,0;-8.4478,-9.8482,0;-9.32,-10.3548,0;-.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;-11.0621,-11.3547,0;-9.3189,-5.3375,0;-4.9842,-3.8508,0;-5.8518,-4.3481,0;-6.7193,-4.8455,0;3.4748,.0022,0;3.4735,1.0079,0;-10.198,-9.8535,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-7.5869,-5.3428,0;2.5985,2.5124,0;.2146,-5.8718,0;-3.246,-1.8561,0;-11.93,-9.8558,0;-8.4483,-3.8401,0;-10.1865,-5.8348,0;2.6032,-5.5093,0;-11.0607,-12.3547,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-11.5051,-8.596,0;-11.496,-7.0859,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-8.8889,-7.0918,0;-7.9604,-8.9246,0;-8.2838,-8.3695,0;-8.2751,-10.3174,0;-7.9558,-9.7591,0;-9.6398,-10.7392,0;-8.9973,-10.7368,0;-.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;-10.5621,-11.354,0;-11.5621,-11.3553,0;-9.5676,-4.9037,0;-9.0703,-5.7713,0;-5.2329,-3.417,0;-4.7355,-4.2846,0;-6.1004,-3.9143,0;-5.6031,-4.7819,0;-6.968,-4.4117,0;-6.4707,-5.2792,0;3.9064,1.258,0;-7.5884,-5.8428,0;
Duplicates	CHEMBL5199898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199898.sdf