CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185672_p7 (2527468)

Formula C₃₅H₄₄FN₄O₄

MW 603.76

InChIKey MOELSZKVASBEJA-OAHKJBHDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.35

logP 7.723

PSA 75.55

MR 183.987

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.23873

PM7_Total_Energy_ev -7278.15426

PM7_Electronic_Energy_ev -75774.79368

PM7_Dipole_Debye 31.75919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.341

PM7_LUMO_Energy_ev -3.846

PM7_COSMO_Area_square_ang 595.92

PM7_COSMO_Volue_cubic_ang 758.97

PM7_Electron_Affinity_ev 3.846

PM7_Ionization_Energy_ev 10.341

PM7_Energy_Gap_ev 6.495

PM7_Global_Hardness_ev 3.2475

PM7_Global_Softness_ev 0.30792917628945343

PM7_Chemical_Potential_ev -7.0935

PM7_Electronigativity_ev 7.0935

PM7_Back_Donation_Energy_ev -0.811875

PM7_Electrophilicity_ev 7.7471504618937646

OPENEYE_Name 4-(2-ethylbutyl)-~{N}-[3-(4-fluorophenoxy)-5-[4-(piperidine-1-carbonyl)phenoxy]phenyl]piperazin-4-ium-1-carboxamide

SMILES c1cc(ccc1C(=O)N2CCCCC2)Oc3cc(cc(c3)Oc4ccc(cc4)F)NC(=O)N5CC[NH+](CC5)CC(CC)CC

Canonical_SMILES CCC(C[NH+]1CCN(CC1)C(=O)Nc1cc(Oc2ccc(cc2)C(=O)N2CCCCC2)cc(c1)Oc1ccc(cc1)F)CC

InChI 1/C35H43FN4O4/c1-3-26(4-2)25-38-18-20-40(21-19-38)35(42)37-29-22-32(24-33(23-29)44-31-14-10-28(36)11-15-31)43-30-12-8-27(9-13-30)34(41)39-16-6-5-7-17-39/h8-15,22-24,26H,3-7,16-21,25H2,1-2H3,(H,37,42)/p+1/fC35H44FN4O4/h37-38H/q+1

InChI_3D 1S/C35H43FN4O4/c1-3-26(4-2)25-38-18-20-40(21-19-38)35(42)37-29-22-32(24-33(23-29)44-31-14-10-28(36)11-15-31)43-30-12-8-27(9-13-30)34(41)39-16-6-5-7-17-39/h8-15,22-24,26H,3-7,16-21,25H2,1-2H3,(H,37,42)/p+1

AuxInfo 1/1/N:30,31,32,33,21,22,23,1,2,7,8,3,4,5,6,24,25,28,29,26,27,9,10,11,34,35,12,18,13,14,15,16,17,19,20,44,39,38,36,37,40,41,42,43/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;s21;s21;s22;s23;;;s26;s27;;;s30;s31;;s32s33s34;s19s24s25;s20s26s27;s28s29s34;s13s20;d19;d20;s14s16;s15s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s39;s38;/rC:1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;8.2429,8.7818,0;7.3776,7.278,0;9.1141,8.2805,0;8.2488,6.7767,0;3.2573,7.6419,0;4.1227,9.1458,0;4.9924,7.6445,0;1.5155,3.8854,0;3.2529,8.6419,0;3.2566,4.8906,0;7.379,8.2781,0;4.1226,7.1406,0;4.9969,8.6496,0;9.1215,7.2754,0;0,3.0104,0;1.5209,8.6369,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.2097,8.6295,0;.6533,10.1343,0;-1.0816,9.1295,0;-.2186,10.6344,0;-4.1531,11.6117,0;-5.7642,9.287,0;-3.9746,10.6277,0;-4.7802,9.4654,0;-2.8123,9.8222,0;-3.7962,9.6438,0;0,2.0104,0;.6534,9.1344,0;-1.0904,10.1344,0;2.3855,9.1394,0;-.866,3.5104,0;1.5238,7.6369,0;4.1226,5.3906,0;5.8622,9.1509,0;9.9883,6.7766,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;8.2414,9.2818,0;6.9445,7.028,0;9.546,8.5324,0;8.2481,6.2767,0;2.8247,7.3912,0;4.1205,9.6458,0;5.4251,7.3938,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.1135,8.248,0;-.5297,8.2452,0;.8234,10.6045,0;1.1458,10.048,0;-1.2504,8.6588,0;-1.5746,9.213,0;-.5396,11.0177,0;.1024,11.0177,0;-4.645,11.5225,0;-3.6611,11.7009,0;-4.2423,12.1037,0;-5.8534,9.779,0;-5.675,8.795,0;-6.2561,9.1978,0;-4.4666,10.5385,0;-3.4827,10.7169,0;-4.691,8.9734,0;-4.8694,9.9574,0;-2.9015,10.3142,0;-2.7231,9.3302,0;-3.707,9.1518,0;2.384,9.6394,0;-1.2618,10.6041,0;

Duplicates CHEMBL5185672_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185672_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185672_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185672_p7.sdf

Formula	C₃₅H₄₄FN₄O₄
MW	603.76
InChIKey	MOELSZKVASBEJA-OAHKJBHDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.35
logP	7.723
PSA	75.55
MR	183.987
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.23873
PM7_Total_Energy_ev	-7278.15426
PM7_Electronic_Energy_ev	-75774.79368
PM7_Dipole_Debye	31.75919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.341
PM7_LUMO_Energy_ev	-3.846
PM7_COSMO_Area_square_ang	595.92
PM7_COSMO_Volue_cubic_ang	758.97
PM7_Electron_Affinity_ev	3.846
PM7_Ionization_Energy_ev	10.341
PM7_Energy_Gap_ev	6.495
PM7_Global_Hardness_ev	3.2475
PM7_Global_Softness_ev	0.30792917628945343
PM7_Chemical_Potential_ev	-7.0935
PM7_Electronigativity_ev	7.0935
PM7_Back_Donation_Energy_ev	-0.811875
PM7_Electrophilicity_ev	7.7471504618937646
OPENEYE_Name	4-(2-ethylbutyl)-~{N}-[3-(4-fluorophenoxy)-5-[4-(piperidine-1-carbonyl)phenoxy]phenyl]piperazin-4-ium-1-carboxamide
SMILES	c1cc(ccc1C(=O)N2CCCCC2)Oc3cc(cc(c3)Oc4ccc(cc4)F)NC(=O)N5CC[NH+](CC5)CC(CC)CC
Canonical_SMILES	CCC(C[NH+]1CCN(CC1)C(=O)Nc1cc(Oc2ccc(cc2)C(=O)N2CCCCC2)cc(c1)Oc1ccc(cc1)F)CC
InChI	1/C35H43FN4O4/c1-3-26(4-2)25-38-18-20-40(21-19-38)35(42)37-29-22-32(24-33(23-29)44-31-14-10-28(36)11-15-31)43-30-12-8-27(9-13-30)34(41)39-16-6-5-7-17-39/h8-15,22-24,26H,3-7,16-21,25H2,1-2H3,(H,37,42)/p+1/fC35H44FN4O4/h37-38H/q+1
InChI_3D	1S/C35H43FN4O4/c1-3-26(4-2)25-38-18-20-40(21-19-38)35(42)37-29-22-32(24-33(23-29)44-31-14-10-28(36)11-15-31)43-30-12-8-27(9-13-30)34(41)39-16-6-5-7-17-39/h8-15,22-24,26H,3-7,16-21,25H2,1-2H3,(H,37,42)/p+1
AuxInfo	1/1/N:30,31,32,33,21,22,23,1,2,7,8,3,4,5,6,24,25,28,29,26,27,9,10,11,34,35,12,18,13,14,15,16,17,19,20,44,39,38,36,37,40,41,42,43/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;s21;s21;s22;s23;;;s26;s27;;;s30;s31;;s32s33s34;s19s24s25;s20s26s27;s28s29s34;s13s20;d19;d20;s14s16;s15s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s39;s38;/rC:1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;8.2429,8.7818,0;7.3776,7.278,0;9.1141,8.2805,0;8.2488,6.7767,0;3.2573,7.6419,0;4.1227,9.1458,0;4.9924,7.6445,0;1.5155,3.8854,0;3.2529,8.6419,0;3.2566,4.8906,0;7.379,8.2781,0;4.1226,7.1406,0;4.9969,8.6496,0;9.1215,7.2754,0;0,3.0104,0;1.5209,8.6369,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.2097,8.6295,0;.6533,10.1343,0;-1.0816,9.1295,0;-.2186,10.6344,0;-4.1531,11.6117,0;-5.7642,9.287,0;-3.9746,10.6277,0;-4.7802,9.4654,0;-2.8123,9.8222,0;-3.7962,9.6438,0;0,2.0104,0;.6534,9.1344,0;-1.0904,10.1344,0;2.3855,9.1394,0;-.866,3.5104,0;1.5238,7.6369,0;4.1226,5.3906,0;5.8622,9.1509,0;9.9883,6.7766,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;8.2414,9.2818,0;6.9445,7.028,0;9.546,8.5324,0;8.2481,6.2767,0;2.8247,7.3912,0;4.1205,9.6458,0;5.4251,7.3938,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.1135,8.248,0;-.5297,8.2452,0;.8234,10.6045,0;1.1458,10.048,0;-1.2504,8.6588,0;-1.5746,9.213,0;-.5396,11.0177,0;.1024,11.0177,0;-4.645,11.5225,0;-3.6611,11.7009,0;-4.2423,12.1037,0;-5.8534,9.779,0;-5.675,8.795,0;-6.2561,9.1978,0;-4.4666,10.5385,0;-3.4827,10.7169,0;-4.691,8.9734,0;-4.8694,9.9574,0;-2.9015,10.3142,0;-2.7231,9.3302,0;-3.707,9.1518,0;2.384,9.6394,0;-1.2618,10.6041,0;
Duplicates	CHEMBL5185672_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185672_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185672_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185672_p7.sdf