CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194229_p0_t0 (2536820)

Formula C₄₄H₅₄N₄O₅

MW 718.93

InChIKey XOWKDDGREAZJLV-ZZNLRWNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 111

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.51

logP 8.5218

PSA 123.76

MR 223.176

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.58448

PM7_Total_Energy_ev -8354.06078

PM7_Electronic_Energy_ev -105614.17675

PM7_Dipole_Debye 4.35677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.285

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 697.32

PM7_COSMO_Volue_cubic_ang 920.39

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 8.285

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.3205

PM7_Electronigativity_ev 4.3205

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 2.3542338567284653

OPENEYE_Name [3-(diethylaminomethyl)-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]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl] acetate

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)CN(CC)CC)C

Canonical_SMILES CCN(Cc1c(/C=C[C@@H]2C=C[C@@H](C[C@@]32NC(=O)/C(=C/c2c4ccccc4[nH]c2C(C=C)(C)C)/NC3=O)C)c(OC(=O)C)cc(c1O)CC=C(C)C)CC

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)/f/h46-47H

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)/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:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.3405,3.732,0;-5.0888,4.404,0;-4.55,2.7536,0;-6.0467,4.0976,0;-.8289,-4.8073,0;-5.4994,2.4395,0;-5.9077,1.5189,0;-.2279,-3.1797,0;.1141,-5.1555,0;.7151,-3.5279,0;-6.2487,3.1123,0;-.9951,-3.8212,0;.8909,-4.5176,0;-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;-.3984,-2.1944,0;-1.337,-1.8494,0;-8.2458,.1348,0;.4465,-7.1277,0;1.3835,-7.4768,0;-3.4058,-3.8543,0;-1.5075,.8776,0;-1.5075,-.864,0;-.4999,.8724,0;-2.0075,.0084,0;2.1544,-6.8399,0;1.5497,-8.4629,0;-3.2367,-4.8399,0;1.1469,1.4646,0;4.1276,-2.9321,0;1.9054,-.2747,0;-8.3217,1.547,0;-6.8337,.2106,0;.2803,-6.1416,0;1.4822,-2.8864,0;3.1885,-2.5885,0;2.0774,-1.2598,0;-7.5777,.8788,0;-7.1201,2.6075,0;-3.5227,.8816,0;-2.5125,-.864,0;2.2493,-2.2449,0;-4.0206,-1.7312,0;-2.0128,1.7478,0;-4.3439,-3.5079,0;1.829,-4.8639,0;-2.6367,-3.215,0;-3.8649,3.8865,0;-4.9841,4.8929,0;-4.1778,2.4197,0;-6.4188,4.4316,0;-1.2138,-5.1264,0;-.2595,-1.3013,0;.5,-.0023,0;-8.2697,-1.1879,0;-7.4464,-.9192,0;-5.28,-.4288,0;-.0144,-1.8742,0;-1.721,-2.1695,0;-8.735,.2381,0;.061,-7.4462,0;-1.9772,1.0489,0;-1.4193,1.3698,0;-1.9779,-1.0335,0;-.5845,1.3652,0;1.8359,-6.4544,0;2.4729,-7.2253,0;2.5399,-6.5214,0;2.0427,-8.3799,0;1.6328,-8.956,0;1.0566,-8.546,0;-3.7295,-4.9244,0;-2.7439,-4.7553,0;-3.1521,-5.3327,0;1.3161,.9941,0;.9777,1.9351,0;1.6174,1.6337,0;3.9558,-3.4017,0;4.2994,-2.4626,0;4.5971,-3.1039,0;1.4128,-.3607,0;2.3979,-.1887,0;1.8194,.2178,0;-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;-.2128,-6.2247,0;.7733,-6.0585,0;1.803,-3.27,0;1.1615,-2.5029,0;3.3603,-2.119,0;3.0167,-3.0581,0;1.5848,-1.3458,0;2.5699,-1.1738,0;-7.5771,2.8103,0;-3.7723,1.3149,0;-2.2627,-1.2972,0;1.9135,-5.3567,0;

Duplicates CHEMBL5194229_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p0_t0.sdf

Formula	C₄₄H₅₄N₄O₅
MW	718.93
InChIKey	XOWKDDGREAZJLV-ZZNLRWNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	111
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.51
logP	8.5218
PSA	123.76
MR	223.176
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.58448
PM7_Total_Energy_ev	-8354.06078
PM7_Electronic_Energy_ev	-105614.17675
PM7_Dipole_Debye	4.35677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.285
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	697.32
PM7_COSMO_Volue_cubic_ang	920.39
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	8.285
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.3205
PM7_Electronigativity_ev	4.3205
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	2.3542338567284653
OPENEYE_Name	[3-(diethylaminomethyl)-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]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl] acetate
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)CN(CC)CC)C
Canonical_SMILES	CCN(Cc1c(/C=C[C@@H]2C=C[C@@H](C[C@@]32NC(=O)/C(=C/c2c4ccccc4[nH]c2C(C=C)(C)C)/NC3=O)C)c(OC(=O)C)cc(c1O)CC=C(C)C)CC
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)/f/h46-47H
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)/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:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.3405,3.732,0;-5.0888,4.404,0;-4.55,2.7536,0;-6.0467,4.0976,0;-.8289,-4.8073,0;-5.4994,2.4395,0;-5.9077,1.5189,0;-.2279,-3.1797,0;.1141,-5.1555,0;.7151,-3.5279,0;-6.2487,3.1123,0;-.9951,-3.8212,0;.8909,-4.5176,0;-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;-.3984,-2.1944,0;-1.337,-1.8494,0;-8.2458,.1348,0;.4465,-7.1277,0;1.3835,-7.4768,0;-3.4058,-3.8543,0;-1.5075,.8776,0;-1.5075,-.864,0;-.4999,.8724,0;-2.0075,.0084,0;2.1544,-6.8399,0;1.5497,-8.4629,0;-3.2367,-4.8399,0;1.1469,1.4646,0;4.1276,-2.9321,0;1.9054,-.2747,0;-8.3217,1.547,0;-6.8337,.2106,0;.2803,-6.1416,0;1.4822,-2.8864,0;3.1885,-2.5885,0;2.0774,-1.2598,0;-7.5777,.8788,0;-7.1201,2.6075,0;-3.5227,.8816,0;-2.5125,-.864,0;2.2493,-2.2449,0;-4.0206,-1.7312,0;-2.0128,1.7478,0;-4.3439,-3.5079,0;1.829,-4.8639,0;-2.6367,-3.215,0;-3.8649,3.8865,0;-4.9841,4.8929,0;-4.1778,2.4197,0;-6.4188,4.4316,0;-1.2138,-5.1264,0;-.2595,-1.3013,0;.5,-.0023,0;-8.2697,-1.1879,0;-7.4464,-.9192,0;-5.28,-.4288,0;-.0144,-1.8742,0;-1.721,-2.1695,0;-8.735,.2381,0;.061,-7.4462,0;-1.9772,1.0489,0;-1.4193,1.3698,0;-1.9779,-1.0335,0;-.5845,1.3652,0;1.8359,-6.4544,0;2.4729,-7.2253,0;2.5399,-6.5214,0;2.0427,-8.3799,0;1.6328,-8.956,0;1.0566,-8.546,0;-3.7295,-4.9244,0;-2.7439,-4.7553,0;-3.1521,-5.3327,0;1.3161,.9941,0;.9777,1.9351,0;1.6174,1.6337,0;3.9558,-3.4017,0;4.2994,-2.4626,0;4.5971,-3.1039,0;1.4128,-.3607,0;2.3979,-.1887,0;1.8194,.2178,0;-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;-.2128,-6.2247,0;.7733,-6.0585,0;1.803,-3.27,0;1.1615,-2.5029,0;3.3603,-2.119,0;3.0167,-3.0581,0;1.5848,-1.3458,0;2.5699,-1.1738,0;-7.5771,2.8103,0;-3.7723,1.3149,0;-2.2627,-1.2972,0;1.9135,-5.3567,0;
Duplicates	CHEMBL5194229_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194229_p0_t0.sdf