CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194229_p7_t0 (2536822)

Formula C₄₄H₅₅N₄O₅

MW 719.94

InChIKey XOWKDDGREAZJLV-GBSYFEPPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 108

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.51

logP 7.1047

PSA 124.96

MR 224.434

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.61228

PM7_Total_Energy_ev -8361.80976

PM7_Electronic_Energy_ev -106417.1285

PM7_Dipole_Debye 20.78865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.764

PM7_LUMO_Energy_ev -3.347

PM7_COSMO_Area_square_ang 696.09

PM7_COSMO_Volue_cubic_ang 930.51

PM7_Electron_Affinity_ev 3.347

PM7_Ionization_Energy_ev 9.764

PM7_Energy_Gap_ev 6.417

PM7_Global_Hardness_ev 3.2085

PM7_Global_Softness_ev 0.31167212092878294

PM7_Chemical_Potential_ev -6.5555

PM7_Electronigativity_ev 6.5555

PM7_Back_Donation_Energy_ev -0.802125

PM7_Electrophilicity_ev 6.696989286270843

OPENEYE_Name [3-acetoxy-2-[(~{E})-2-[(3~{Z},6~{S},8~{R},11~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methylene]-8-methyl-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]vinyl]-6-hydroxy-5-(3-methylbut-2-enyl)phenyl]methyl-diethyl-ammonium

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)C=C3C(=O)NC4(C(=O)N3)CC(C=CC4C=Cc5c(c(c(cc5OC(=O)C)CC=C(C)C)O)C[NH+](CC)CC)C

Canonical_SMILES C=CC(c1[nH]c2c(c1/C=C/1NC(=O)[C@]3(NC1=O)C[C@@H](C)C=C[C@H]3/C=C/c1c(OC(=O)C)cc(c(c1C[NH+](CC)CC)O)CC=C(C)C)cccc2)(C)C

InChI 1/C44H54N4O5/c1-10-43(8,9)40-34(32-15-13-14-16-36(32)45-40)24-37-41(51)47-44(42(52)46-37)25-28(6)18-20-31(44)21-22-33-35(26-48(11-2)12-3)39(50)30(19-17-27(4)5)23-38(33)53-29(7)49/h10,13-18,20-24,28,31,45,50H,1,11-12,19,25-26H2,2-9H3,(H,46,52)(H,47,51)/p+1/fC44H55N4O5/h46-48H/q+1

InChI_3D 1S/C44H54N4O5/c1-10-43(8,9)40-34(32-15-13-14-16-36(32)45-40)24-37-41(51)47-44(42(52)46-37)25-28(6)18-20-31(44)21-22-33-35(26-48(11-2)12-3)39(50)30(19-17-27(4)5)23-38(33)53-29(7)49/h10,13-18,20-24,28,31,45,50H,1,11-12,19,25-26H2,2-9H3,(H,46,52)(H,47,51)/p+1/b22-21+,37-24-/t28-,31-,44-/m0/s1

AuxInfo 1/1/N:20,36,37,32,33,35,34,38,39,24,42,43,1,2,3,4,25,16,40,15,23,22,5,21,28,41,26,30,27,9,29,6,8,7,10,11,17,12,13,14,18,19,44,31,45,46,47,48,51,52,49,50,53/E:(2,3)(4,5)(8,9)(11,12)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;;d5;s8;d4s6;s5d8;s9d10;d7;;d15;;s17;;;s7w17;s8;w22;d20;;d25;;;s15s23;s16s28;s19s28s29;s26;s26;s27;s30;;;;;s9s25;s10;s36;s37;s14s24s38s39;s11s14;s17s19;s18s31;s41s42s43;d18;d19;d27;s13;s12s27;s1;s2;s3;s4;s5;s15;s16;s20;s20;s21;s22;s23;s24;s25;s28;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s45;s46;s47;s52;s48;/rC:-4.3405,3.732,0;-5.0888,4.404,0;-4.55,2.7536,0;-6.0467,4.0976,0;-.701,-5.5463,0;-5.4994,2.4395,0;-5.9077,1.5189,0;-.1,-3.9187,0;.242,-5.8945,0;.843,-4.2669,0;-6.2487,3.1123,0;-.8672,-4.5602,0;1.0187,-5.2566,0;-6.9095,1.6228,0;-.5075,-.8672,0;;-4.0306,.006,0;-3.5227,-.864,0;-2.5125,.8816,0;-7.9356,-.8159,0;-5.0306,.0046,0;-.2705,-2.9334,0;-1.2091,-2.5884,0;-8.2458,.1348,0;.5743,-7.8667,0;1.5114,-8.2159,0;-3.2779,-4.5933,0;-1.5075,.8776,0;-1.5075,-.864,0;-.4999,.8724,0;-2.0075,.0084,0;2.2823,-7.5789,0;1.6776,-9.202,0;-3.1088,-5.5789,0;1.1469,1.4646,0;2.5029,-1.5753,0;3.6602,-4.5182,0;-8.3217,1.547,0;-6.8337,.2106,0;.4082,-6.8806,0;1.6101,-3.6254,0;1.7357,-2.2168,0;3.0187,-3.7511,0;-7.5777,.8788,0;-7.1201,2.6075,0;-3.5227,.8816,0;-2.5125,-.864,0;2.3772,-2.9839,0;-4.0206,-1.7312,0;-2.0128,1.7478,0;-4.216,-4.2469,0;1.9568,-5.603,0;-2.5089,-3.9541,0;-3.8649,3.8865,0;-4.9841,4.8929,0;-4.1778,2.4197,0;-6.4188,4.4316,0;-1.086,-5.8654,0;-.2595,-1.3013,0;.5,-.0023,0;-8.2697,-1.1879,0;-7.4464,-.9192,0;-5.28,-.4288,0;.1135,-2.6132,0;-1.5932,-2.9085,0;-8.735,.2381,0;.1889,-8.1852,0;-1.9772,1.0489,0;-1.4193,1.3698,0;-1.9779,-1.0335,0;-.5845,1.3652,0;1.9638,-7.1935,0;2.6008,-7.9644,0;2.6678,-7.2604,0;2.1706,-9.1189,0;1.7607,-9.695,0;1.1845,-9.285,0;-3.6016,-5.6634,0;-2.616,-5.4944,0;-3.0243,-6.0717,0;1.3161,.9941,0;.9777,1.9351,0;1.6174,1.6337,0;2.1821,-1.1918,0;2.8236,-1.9589,0;2.8864,-1.2546,0;4.0438,-4.1975,0;3.2766,-4.8389,0;3.981,-4.9018,0;-7.9876,1.919,0;-8.6558,1.1749,0;-8.6937,1.881,0;-7.1677,-.1614,0;-6.4996,.5826,0;-6.4617,-.1235,0;-.0849,-6.9637,0;.9012,-6.7975,0;1.9308,-4.009,0;1.2893,-3.2419,0;1.3522,-2.5376,0;1.415,-1.8332,0;2.6351,-4.0718,0;3.4023,-3.4303,0;-7.5771,2.8103,0;-3.7723,1.3149,0;-2.2627,-1.2972,0;2.0414,-6.0958,0;2.7608,-2.6632,0;

Duplicates CHEMBL5194229_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p7_t0.sdf

Formula	C₄₄H₅₅N₄O₅
MW	719.94
InChIKey	XOWKDDGREAZJLV-GBSYFEPPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	108
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.51
logP	7.1047
PSA	124.96
MR	224.434
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.61228
PM7_Total_Energy_ev	-8361.80976
PM7_Electronic_Energy_ev	-106417.1285
PM7_Dipole_Debye	20.78865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.764
PM7_LUMO_Energy_ev	-3.347
PM7_COSMO_Area_square_ang	696.09
PM7_COSMO_Volue_cubic_ang	930.51
PM7_Electron_Affinity_ev	3.347
PM7_Ionization_Energy_ev	9.764
PM7_Energy_Gap_ev	6.417
PM7_Global_Hardness_ev	3.2085
PM7_Global_Softness_ev	0.31167212092878294
PM7_Chemical_Potential_ev	-6.5555
PM7_Electronigativity_ev	6.5555
PM7_Back_Donation_Energy_ev	-0.802125
PM7_Electrophilicity_ev	6.696989286270843
OPENEYE_Name	[3-acetoxy-2-[(~{E})-2-[(3~{Z},6~{S},8~{R},11~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methylene]-8-methyl-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-11-yl]vinyl]-6-hydroxy-5-(3-methylbut-2-enyl)phenyl]methyl-diethyl-ammonium
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)C=C3C(=O)NC4(C(=O)N3)CC(C=CC4C=Cc5c(c(c(cc5OC(=O)C)CC=C(C)C)O)C[NH+](CC)CC)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1/C=C/1NC(=O)[C@]3(NC1=O)C[C@@H](C)C=C[C@H]3/C=C/c1c(OC(=O)C)cc(c(c1C[NH+](CC)CC)O)CC=C(C)C)cccc2)(C)C
InChI	1/C44H54N4O5/c1-10-43(8,9)40-34(32-15-13-14-16-36(32)45-40)24-37-41(51)47-44(42(52)46-37)25-28(6)18-20-31(44)21-22-33-35(26-48(11-2)12-3)39(50)30(19-17-27(4)5)23-38(33)53-29(7)49/h10,13-18,20-24,28,31,45,50H,1,11-12,19,25-26H2,2-9H3,(H,46,52)(H,47,51)/p+1/fC44H55N4O5/h46-48H/q+1
InChI_3D	1S/C44H54N4O5/c1-10-43(8,9)40-34(32-15-13-14-16-36(32)45-40)24-37-41(51)47-44(42(52)46-37)25-28(6)18-20-31(44)21-22-33-35(26-48(11-2)12-3)39(50)30(19-17-27(4)5)23-38(33)53-29(7)49/h10,13-18,20-24,28,31,45,50H,1,11-12,19,25-26H2,2-9H3,(H,46,52)(H,47,51)/p+1/b22-21+,37-24-/t28-,31-,44-/m0/s1
AuxInfo	1/1/N:20,36,37,32,33,35,34,38,39,24,42,43,1,2,3,4,25,16,40,15,23,22,5,21,28,41,26,30,27,9,29,6,8,7,10,11,17,12,13,14,18,19,44,31,45,46,47,48,51,52,49,50,53/E:(2,3)(4,5)(8,9)(11,12)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;;d5;s8;d4s6;s5d8;s9d10;d7;;d15;;s17;;;s7w17;s8;w22;d20;;d25;;;s15s23;s16s28;s19s28s29;s26;s26;s27;s30;;;;;s9s25;s10;s36;s37;s14s24s38s39;s11s14;s17s19;s18s31;s41s42s43;d18;d19;d27;s13;s12s27;s1;s2;s3;s4;s5;s15;s16;s20;s20;s21;s22;s23;s24;s25;s28;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s45;s46;s47;s52;s48;/rC:-4.3405,3.732,0;-5.0888,4.404,0;-4.55,2.7536,0;-6.0467,4.0976,0;-.701,-5.5463,0;-5.4994,2.4395,0;-5.9077,1.5189,0;-.1,-3.9187,0;.242,-5.8945,0;.843,-4.2669,0;-6.2487,3.1123,0;-.8672,-4.5602,0;1.0187,-5.2566,0;-6.9095,1.6228,0;-.5075,-.8672,0;;-4.0306,.006,0;-3.5227,-.864,0;-2.5125,.8816,0;-7.9356,-.8159,0;-5.0306,.0046,0;-.2705,-2.9334,0;-1.2091,-2.5884,0;-8.2458,.1348,0;.5743,-7.8667,0;1.5114,-8.2159,0;-3.2779,-4.5933,0;-1.5075,.8776,0;-1.5075,-.864,0;-.4999,.8724,0;-2.0075,.0084,0;2.2823,-7.5789,0;1.6776,-9.202,0;-3.1088,-5.5789,0;1.1469,1.4646,0;2.5029,-1.5753,0;3.6602,-4.5182,0;-8.3217,1.547,0;-6.8337,.2106,0;.4082,-6.8806,0;1.6101,-3.6254,0;1.7357,-2.2168,0;3.0187,-3.7511,0;-7.5777,.8788,0;-7.1201,2.6075,0;-3.5227,.8816,0;-2.5125,-.864,0;2.3772,-2.9839,0;-4.0206,-1.7312,0;-2.0128,1.7478,0;-4.216,-4.2469,0;1.9568,-5.603,0;-2.5089,-3.9541,0;-3.8649,3.8865,0;-4.9841,4.8929,0;-4.1778,2.4197,0;-6.4188,4.4316,0;-1.086,-5.8654,0;-.2595,-1.3013,0;.5,-.0023,0;-8.2697,-1.1879,0;-7.4464,-.9192,0;-5.28,-.4288,0;.1135,-2.6132,0;-1.5932,-2.9085,0;-8.735,.2381,0;.1889,-8.1852,0;-1.9772,1.0489,0;-1.4193,1.3698,0;-1.9779,-1.0335,0;-.5845,1.3652,0;1.9638,-7.1935,0;2.6008,-7.9644,0;2.6678,-7.2604,0;2.1706,-9.1189,0;1.7607,-9.695,0;1.1845,-9.285,0;-3.6016,-5.6634,0;-2.616,-5.4944,0;-3.0243,-6.0717,0;1.3161,.9941,0;.9777,1.9351,0;1.6174,1.6337,0;2.1821,-1.1918,0;2.8236,-1.9589,0;2.8864,-1.2546,0;4.0438,-4.1975,0;3.2766,-4.8389,0;3.981,-4.9018,0;-7.9876,1.919,0;-8.6558,1.1749,0;-8.6937,1.881,0;-7.1677,-.1614,0;-6.4996,.5826,0;-6.4617,-.1235,0;-.0849,-6.9637,0;.9012,-6.7975,0;1.9308,-4.009,0;1.2893,-3.2419,0;1.3522,-2.5376,0;1.415,-1.8332,0;2.6351,-4.0718,0;3.4023,-3.4303,0;-7.5771,2.8103,0;-3.7723,1.3149,0;-2.2627,-1.2972,0;2.0414,-6.0958,0;2.7608,-2.6632,0;
Duplicates	CHEMBL5194229_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p7_t0.sdf