CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197668_p7 (2540559)

Formula C₃₂H₄₀FN₄O₄

MW 563.69

InChIKey YBVCRSMYSMJNQG-ARSGSTORNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.62

logP 7.2996

PSA 84.34

MR 167.671

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.60718

PM7_Total_Energy_ev -6855.66907

PM7_Electronic_Energy_ev -66948.23139

PM7_Dipole_Debye 32.44716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.904

PM7_LUMO_Energy_ev -3.868

PM7_COSMO_Area_square_ang 579.9

PM7_COSMO_Volue_cubic_ang 702.62

PM7_Electron_Affinity_ev 3.868

PM7_Ionization_Energy_ev 10.904

PM7_Energy_Gap_ev 7.036

PM7_Global_Hardness_ev 3.518

PM7_Global_Softness_ev 0.28425241614553726

PM7_Chemical_Potential_ev -7.386

PM7_Electronigativity_ev 7.386

PM7_Back_Donation_Energy_ev -0.8795

PM7_Electrophilicity_ev 7.753410460488914

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

SMILES c1cc(ccc1C(=O)NCC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CC[NH+](CC4)CC(CC)CC

Canonical_SMILES CCNC(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)F)cc(c1)NC(=O)N1CC[NH+](CC1)CC(CC)CC

InChI 1/C32H39FN4O4/c1-4-23(5-2)22-36-15-17-37(18-16-36)32(39)35-26-19-29(21-30(20-26)41-28-13-9-25(33)10-14-28)40-27-11-7-24(8-12-27)31(38)34-6-3/h7-14,19-21,23H,4-6,15-18,22H2,1-3H3,(H,34,38)(H,35,39)/p+1/fC32H40FN4O4/h34-36H/q+1

InChI_3D 1S/C32H39FN4O4/c1-4-23(5-2)22-36-15-17-37(18-16-36)32(39)35-26-19-29(21-30(20-26)41-28-13-9-25(33)10-14-28)40-27-11-7-24(8-12-27)31(38)34-6-3/h7-14,19-21,23H,4-6,15-18,22H2,1-3H3,(H,34,38)(H,35,39)/p+1

AuxInfo 1/1/N:25,26,27,28,29,31,1,2,7,8,3,4,5,6,23,24,21,22,9,10,11,30,32,12,18,13,14,15,16,17,19,20,41,36,35,34,33,37,38,39,40/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;;s21;s22;;;;s25;s26;;s27;s28s29s30;s20s21s22;s23s24s30;s13s20;s19s31;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;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s36;s34;/rC:-1.7404,-2.9836,0;-2.6122,-4.4836,0;-.8713,-3.4887,0;-1.7432,-4.9888,0;4.3372,-7.2566,0;2.6022,-7.2541,0;4.3358,-8.2618,0;2.6008,-8.2593,0;.8681,-3.4989,0;2.6032,-3.5015,0;1.7335,-5.0028,0;-2.6064,-3.4836,0;1.7334,-2.9976,0;-.8683,-4.4939,0;3.4705,-6.7579,0;.8637,-4.4989,0;2.6077,-4.5066,0;3.4675,-8.7683,0;-3.471,-2.9811,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.6253,4.9043,0;-2.1928,5.1454,0;-5.7056,-3.8406,0;-.1395,4.2601,0;-1.5486,4.3806,0;-.2601,2.851,0;-5.203,-2.9761,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-4.3385,-3.4786,0;-3.4681,-1.9811,0;.0014,-1.9976,0;-.0037,-4.9964,0;3.473,-5.0079,0;3.4661,-9.7683,0;-1.7397,-2.4836,0;-3.0463,-4.7317,0;-.4383,-3.2387,0;-1.7461,-5.4887,0;4.7702,-7.0066,0;2.1699,-7.0028,0;4.7692,-8.5112,0;2.1667,-8.5074,0;.4354,-3.2482,0;3.0359,-3.2508,0;1.7313,-5.5028,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.9474,4.5219,0;.3032,5.2867,0;1.0077,5.2265,0;-1.8104,5.4676,0;-2.5752,4.8233,0;-2.515,5.5278,0;-5.2733,-4.0919,0;-6.1378,-3.5894,0;-5.9568,-4.2729,0;-.4616,4.6425,0;.1826,3.8777,0;-1.1662,4.7027,0;-1.931,4.0585,0;.1223,3.1731,0;-.6425,2.5289,0;-4.9518,-2.5438,0;-5.6353,-2.7248,0;-1.2867,3.2937,0;2.1664,-1.7476,0;-4.3399,-3.9786,0;1.1895,1.895,0;

Duplicates CHEMBL5197668_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197668_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197668_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197668_p7.sdf

Formula	C₃₂H₄₀FN₄O₄
MW	563.69
InChIKey	YBVCRSMYSMJNQG-ARSGSTORNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.62
logP	7.2996
PSA	84.34
MR	167.671
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.60718
PM7_Total_Energy_ev	-6855.66907
PM7_Electronic_Energy_ev	-66948.23139
PM7_Dipole_Debye	32.44716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.904
PM7_LUMO_Energy_ev	-3.868
PM7_COSMO_Area_square_ang	579.9
PM7_COSMO_Volue_cubic_ang	702.62
PM7_Electron_Affinity_ev	3.868
PM7_Ionization_Energy_ev	10.904
PM7_Energy_Gap_ev	7.036
PM7_Global_Hardness_ev	3.518
PM7_Global_Softness_ev	0.28425241614553726
PM7_Chemical_Potential_ev	-7.386
PM7_Electronigativity_ev	7.386
PM7_Back_Donation_Energy_ev	-0.8795
PM7_Electrophilicity_ev	7.753410460488914
OPENEYE_Name	4-(2-ethylbutyl)-~{N}-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazin-4-ium-1-carboxamide
SMILES	c1cc(ccc1C(=O)NCC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CC[NH+](CC4)CC(CC)CC
Canonical_SMILES	CCNC(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)F)cc(c1)NC(=O)N1CC[NH+](CC1)CC(CC)CC
InChI	1/C32H39FN4O4/c1-4-23(5-2)22-36-15-17-37(18-16-36)32(39)35-26-19-29(21-30(20-26)41-28-13-9-25(33)10-14-28)40-27-11-7-24(8-12-27)31(38)34-6-3/h7-14,19-21,23H,4-6,15-18,22H2,1-3H3,(H,34,38)(H,35,39)/p+1/fC32H40FN4O4/h34-36H/q+1
InChI_3D	1S/C32H39FN4O4/c1-4-23(5-2)22-36-15-17-37(18-16-36)32(39)35-26-19-29(21-30(20-26)41-28-13-9-25(33)10-14-28)40-27-11-7-24(8-12-27)31(38)34-6-3/h7-14,19-21,23H,4-6,15-18,22H2,1-3H3,(H,34,38)(H,35,39)/p+1
AuxInfo	1/1/N:25,26,27,28,29,31,1,2,7,8,3,4,5,6,23,24,21,22,9,10,11,30,32,12,18,13,14,15,16,17,19,20,41,36,35,34,33,37,38,39,40/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10;s3d4;s5d6;s9d11;d10s11;s7d8;s12;;;;s21;s22;;;;s25;s26;;s27;s28s29s30;s20s21s22;s23s24s30;s13s20;s19s31;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;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s36;s34;/rC:-1.7404,-2.9836,0;-2.6122,-4.4836,0;-.8713,-3.4887,0;-1.7432,-4.9888,0;4.3372,-7.2566,0;2.6022,-7.2541,0;4.3358,-8.2618,0;2.6008,-8.2593,0;.8681,-3.4989,0;2.6032,-3.5015,0;1.7335,-5.0028,0;-2.6064,-3.4836,0;1.7334,-2.9976,0;-.8683,-4.4939,0;3.4705,-6.7579,0;.8637,-4.4989,0;2.6077,-4.5066,0;3.4675,-8.7683,0;-3.471,-2.9811,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.6253,4.9043,0;-2.1928,5.1454,0;-5.7056,-3.8406,0;-.1395,4.2601,0;-1.5486,4.3806,0;-.2601,2.851,0;-5.203,-2.9761,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-4.3385,-3.4786,0;-3.4681,-1.9811,0;.0014,-1.9976,0;-.0037,-4.9964,0;3.473,-5.0079,0;3.4661,-9.7683,0;-1.7397,-2.4836,0;-3.0463,-4.7317,0;-.4383,-3.2387,0;-1.7461,-5.4887,0;4.7702,-7.0066,0;2.1699,-7.0028,0;4.7692,-8.5112,0;2.1667,-8.5074,0;.4354,-3.2482,0;3.0359,-3.2508,0;1.7313,-5.5028,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.9474,4.5219,0;.3032,5.2867,0;1.0077,5.2265,0;-1.8104,5.4676,0;-2.5752,4.8233,0;-2.515,5.5278,0;-5.2733,-4.0919,0;-6.1378,-3.5894,0;-5.9568,-4.2729,0;-.4616,4.6425,0;.1826,3.8777,0;-1.1662,4.7027,0;-1.931,4.0585,0;.1223,3.1731,0;-.6425,2.5289,0;-4.9518,-2.5438,0;-5.6353,-2.7248,0;-1.2867,3.2937,0;2.1664,-1.7476,0;-4.3399,-3.9786,0;1.1895,1.895,0;
Duplicates	CHEMBL5197668_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197668_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197668_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197668_p7.sdf