CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194059_p0 (2536628)

Formula C₃₈H₄₁ClFN₇O₆

MW 746.24

InChIKey MVULMXDVBGAGRT-CMDLNCQLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.93

logP 3.3529

PSA 157.04

MR 208.168

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.14678

PM7_Total_Energy_ev -9028.1259

PM7_Electronic_Energy_ev -108033.62751

PM7_Dipole_Debye 5.19405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.337

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 602.52

PM7_COSMO_Volue_cubic_ang 887.96

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.337

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -4.634

PM7_Electronigativity_ev 4.634

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 2.8995349716446124

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

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

Canonical_SMILES ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCNC(=O)CN1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C38H41ClFN7O6/c39-22-36(50)47-14-3-5-26-21-27(9-11-33(26)47)53-24-35(49)42-13-4-12-41-34(48)23-45-15-17-46(18-16-45)38(52)30-19-25(8-10-31(30)40)20-32-28-6-1-2-7-29(28)37(51)44-43-32/h1-2,6-11,19,21H,3-5,12-18,20,22-24H2,(H,41,48)(H,42,49)(H,44,51)/f/h41-42,44H

InChI_3D 1S/C38H41ClFN7O6/c39-22-36(50)47-14-3-5-26-21-27(9-11-33(26)47)53-24-35(49)42-13-4-12-41-34(48)23-45-15-17-46(18-16-45)38(52)30-19-25(8-10-31(30)40)20-32-28-6-1-2-7-29(28)37(51)44-43-32/h1-2,6-11,19,21H,3-5,12-18,20,22-24H2,(H,41,48)(H,42,49)(H,44,51)

AuxInfo 1/1/N:1,2,26,36,25,3,4,5,7,8,6,37,38,27,30,31,28,29,9,32,10,33,34,35,15,14,17,11,12,13,18,19,16,23,24,22,20,21,53,52,44,45,39,40,43,42,41,49,50,48,46,47,51/E:(15,16)(17,18)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s36;s36;d19;s20s39;s16s22s27;s21s28s29;s30s31s34;s23s37;s24s38;d20;d21;d22;d23;d24;s17s35;s18;s33;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;s45;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-11.0395,.6506,0;-10.1665,1.1563,0;3.4709,-4.0017,0;1.736,-2.9963,0;-11.0304,2.6684,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-11.899,2.173,0;2.6036,-2.4989,0;-11.9079,1.1642,0;-10.1619,2.1651,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-12.7887,-.3355,0;-4.1136,-2.3534,0;-7.5654,1.6572,0;-12.7635,2.6822,0;-13.6424,2.1882,0;-13.6512,1.1796,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;-13.6584,-.829,0;-3.2491,-2.8561,0;-8.4299,2.1598,0;-5.8395,-.3481,0;-4.975,-.8508,0;-6.704,.1545,0;3.4748,.0022,0;3.4735,1.0079,0;-12.7813,.6645,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-4.1105,-1.3534,0;-7.5685,.6572,0;2.5985,2.5124,0;.2146,-5.8718,0;-11.9264,-.8419,0;-4.9811,-2.8508,0;-6.6978,2.1545,0;-9.2944,2.6625,0;2.6032,-5.5093,0;-14.5282,-1.3225,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-11.0418,.1506,0;-9.7339,.9056,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-11.0286,3.1684,0;-13.0808,3.0686,0;-12.4384,3.0622,0;-14.1356,2.1062,0;-13.8084,2.6599,0;-13.827,.7115,0;-14.1428,1.2711,0;-.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;-13.9052,-.3941,0;-13.4117,-1.2639,0;-3.5004,-3.2883,0;-2.9978,-2.4238,0;-8.1786,2.5921,0;-8.6812,1.7276,0;-5.5882,.0841,0;-6.0908,-.7804,0;-5.2263,-1.283,0;-4.7237,-.4185,0;-6.4527,.5868,0;-6.9553,-.2777,0;3.9064,1.258,0;-3.6767,-1.1048,0;-8.0022,.4085,0;

Duplicates CHEMBL5194059_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194059_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194059_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194059_p0.sdf

Formula	C₃₈H₄₁ClFN₇O₆
MW	746.24
InChIKey	MVULMXDVBGAGRT-CMDLNCQLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.93
logP	3.3529
PSA	157.04
MR	208.168
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.14678
PM7_Total_Energy_ev	-9028.1259
PM7_Electronic_Energy_ev	-108033.62751
PM7_Dipole_Debye	5.19405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.337
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	602.52
PM7_COSMO_Volue_cubic_ang	887.96
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.337
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-4.634
PM7_Electronigativity_ev	4.634
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	2.8995349716446124
OPENEYE_Name	~{N}-[3-[[2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]acetyl]amino]propyl]-2-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]acetamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)CC(=O)NCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCNC(=O)CN1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C38H41ClFN7O6/c39-22-36(50)47-14-3-5-26-21-27(9-11-33(26)47)53-24-35(49)42-13-4-12-41-34(48)23-45-15-17-46(18-16-45)38(52)30-19-25(8-10-31(30)40)20-32-28-6-1-2-7-29(28)37(51)44-43-32/h1-2,6-11,19,21H,3-5,12-18,20,22-24H2,(H,41,48)(H,42,49)(H,44,51)/f/h41-42,44H
InChI_3D	1S/C38H41ClFN7O6/c39-22-36(50)47-14-3-5-26-21-27(9-11-33(26)47)53-24-35(49)42-13-4-12-41-34(48)23-45-15-17-46(18-16-45)38(52)30-19-25(8-10-31(30)40)20-32-28-6-1-2-7-29(28)37(51)44-43-32/h1-2,6-11,19,21H,3-5,12-18,20,22-24H2,(H,41,48)(H,42,49)(H,44,51)
AuxInfo	1/1/N:1,2,26,36,25,3,4,5,7,8,6,37,38,27,30,31,28,29,9,32,10,33,34,35,15,14,17,11,12,13,18,19,16,23,24,22,20,21,53,52,44,45,39,40,43,42,41,49,50,48,46,47,51/E:(15,16)(17,18)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s36;s36;d19;s20s39;s16s22s27;s21s28s29;s30s31s34;s23s37;s24s38;d20;d21;d22;d23;d24;s17s35;s18;s33;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;s45;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-11.0395,.6506,0;-10.1665,1.1563,0;3.4709,-4.0017,0;1.736,-2.9963,0;-11.0304,2.6684,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-11.899,2.173,0;2.6036,-2.4989,0;-11.9079,1.1642,0;-10.1619,2.1651,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-12.7887,-.3355,0;-4.1136,-2.3534,0;-7.5654,1.6572,0;-12.7635,2.6822,0;-13.6424,2.1882,0;-13.6512,1.1796,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;-13.6584,-.829,0;-3.2491,-2.8561,0;-8.4299,2.1598,0;-5.8395,-.3481,0;-4.975,-.8508,0;-6.704,.1545,0;3.4748,.0022,0;3.4735,1.0079,0;-12.7813,.6645,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-4.1105,-1.3534,0;-7.5685,.6572,0;2.5985,2.5124,0;.2146,-5.8718,0;-11.9264,-.8419,0;-4.9811,-2.8508,0;-6.6978,2.1545,0;-9.2944,2.6625,0;2.6032,-5.5093,0;-14.5282,-1.3225,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-11.0418,.1506,0;-9.7339,.9056,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-11.0286,3.1684,0;-13.0808,3.0686,0;-12.4384,3.0622,0;-14.1356,2.1062,0;-13.8084,2.6599,0;-13.827,.7115,0;-14.1428,1.2711,0;-.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;-13.9052,-.3941,0;-13.4117,-1.2639,0;-3.5004,-3.2883,0;-2.9978,-2.4238,0;-8.1786,2.5921,0;-8.6812,1.7276,0;-5.5882,.0841,0;-6.0908,-.7804,0;-5.2263,-1.283,0;-4.7237,-.4185,0;-6.4527,.5868,0;-6.9553,-.2777,0;3.9064,1.258,0;-3.6767,-1.1048,0;-8.0022,.4085,0;
Duplicates	CHEMBL5194059_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194059_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194059_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194059_p0.sdf