CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191025_t0 (2533297)

Formula C₄₀H₄₂N₄O₅

MW 658.8

InChIKey SAQBBKHDYYJATJ-MYFIFYGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.32

logP 7.55168

PSA 144.31

MR 200.801

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.5967

PM7_Total_Energy_ev -7699.93123

PM7_Electronic_Energy_ev -89592.15033

PM7_Dipole_Debye 6.01751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 630.38

PM7_COSMO_Volue_cubic_ang 827.73

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 2.8335245006657788

OPENEYE_Name [3-cyano-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 C(#N)c1c(c(cc(c1O)CC=C(C)C)OC(=O)C)C=CC2C=CC(CC23C(=O)NC(=Cc4c5ccccc5[nH]c4C(C=C)(C)C)C(=O)N3)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#N)O)CC=C(C)C)cccc2)(C)C

InChI 1/C40H42N4O5/c1-8-39(6,7)36-30(28-11-9-10-12-32(28)42-36)20-33-37(47)44-40(38(48)43-33)21-24(4)14-16-27(40)17-18-29-31(22-41)35(46)26(15-13-23(2)3)19-34(29)49-25(5)45/h8-14,16-20,24,27,42,46H,1,15,21H2,2-7H3,(H,43,48)(H,44,47)/f/h43-44H

InChI_3D 1S/C40H42N4O5/c1-8-39(6,7)36-30(28-11-9-10-12-32(28)42-36)20-33-37(47)44-40(38(48)43-33)21-24(4)14-16-27(40)17-18-29-31(22-41)35(46)26(15-13-23(2)3)19-34(29)49-25(5)45/h8-14,16-20,24,27,42,46H,1,15,21H2,2-7H3,(H,43,48)(H,44,47)/b18-17+,33-20-/t24-,27-,40-/m0/s1

AuxInfo 1/1/N:21,33,34,36,35,37,38,25,2,3,4,5,26,17,39,16,24,23,6,22,29,1,27,31,28,11,30,8,9,10,7,12,18,13,14,15,19,20,40,32,41,42,43,44,47,48,45,46,49/E:(2,3)(6,7)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s1;d4;s7;s8;d6;d5s8;s6d9;d7s11;d10;;d16;;s18;;;s10w18;s9;w23;d21;;d26;;;s16s24;s17s29;s20s29s30;s27;s27;s28;s31;;;s11s26;s15s25s37s38;t1;s12s15;s18s20;s19s32;d19;d20;d28;s14;s13s28;s2;s3;s4;s5;s6;s16;s17;s21;s21;s22;s23;s24;s25;s26;s29;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s42;s43;s44;s48;/rC:.0313,-4.6598,0;-4.3405,3.732,0;-5.0888,4.404,0;-4.55,2.7536,0;-6.0467,4.0976,0;-2.2798,-6.5807,0;-.7358,-5.3013,0;-5.4994,2.4395,0;-1.6788,-4.9531,0;-5.9077,1.5189,0;-1.3368,-6.9289,0;-6.2487,3.1123,0;-2.446,-5.5946,0;-.5601,-6.2909,0;-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;-1.9772,-3.2287,0;-1.2091,-2.5884,0;-8.2458,.1348,0;-1.0045,-8.9011,0;-.0674,-9.2502,0;-4.8567,-5.6276,0;-1.5075,.8776,0;-1.5075,-.864,0;-.4999,.8724,0;-2.0075,.0084,0;.0988,-10.2363,0;.7035,-8.6132,0;-4.6876,-6.6132,0;1.1469,1.4646,0;-8.3217,1.547,0;-6.8337,.2106,0;-1.1706,-7.915,0;-7.5777,.8788,0;.7984,-4.0183,0;-7.1201,2.6075,0;-3.5227,.8816,0;-2.5125,-.864,0;-4.0206,-1.7312,0;-2.0128,1.7478,0;-5.7948,-5.2813,0;.378,-6.6373,0;-4.0877,-4.9884,0;-3.8649,3.8865,0;-4.9841,4.8929,0;-4.1778,2.4197,0;-6.4188,4.4316,0;-2.6648,-6.8997,0;-.2595,-1.3013,0;.5,-.0023,0;-8.2697,-1.1879,0;-7.4464,-.9192,0;-5.28,-.4288,0;-2.4465,-3.0562,0;-.7398,-2.7609,0;-8.735,.2381,0;-1.3899,-9.2195,0;-1.9772,1.0489,0;-1.4193,1.3698,0;-1.9779,-1.0335,0;-.5845,1.3652,0;-.3943,-10.3194,0;.5918,-10.1532,0;.1818,-10.7293,0;1.022,-8.9987,0;.385,-8.2278,0;1.0889,-8.2948,0;-5.1804,-6.6978,0;-4.1948,-6.5287,0;-4.6031,-7.106,0;1.3161,.9941,0;.9777,1.9351,0;1.6174,1.6337,0;-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;-1.6637,-7.998,0;-.6776,-7.8319,0;-7.5771,2.8103,0;-3.7723,1.3149,0;-2.2627,-1.2972,0;.4626,-7.1301,0;

Duplicates CHEMBL5191025_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191025_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191025_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191025_t0.sdf

Formula	C₄₀H₄₂N₄O₅
MW	658.8
InChIKey	SAQBBKHDYYJATJ-MYFIFYGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.32
logP	7.55168
PSA	144.31
MR	200.801
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.5967
PM7_Total_Energy_ev	-7699.93123
PM7_Electronic_Energy_ev	-89592.15033
PM7_Dipole_Debye	6.01751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	630.38
PM7_COSMO_Volue_cubic_ang	827.73
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	2.8335245006657788
OPENEYE_Name	[3-cyano-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	C(#N)c1c(c(cc(c1O)CC=C(C)C)OC(=O)C)C=CC2C=CC(CC23C(=O)NC(=Cc4c5ccccc5[nH]c4C(C=C)(C)C)C(=O)N3)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#N)O)CC=C(C)C)cccc2)(C)C
InChI	1/C40H42N4O5/c1-8-39(6,7)36-30(28-11-9-10-12-32(28)42-36)20-33-37(47)44-40(38(48)43-33)21-24(4)14-16-27(40)17-18-29-31(22-41)35(46)26(15-13-23(2)3)19-34(29)49-25(5)45/h8-14,16-20,24,27,42,46H,1,15,21H2,2-7H3,(H,43,48)(H,44,47)/f/h43-44H
InChI_3D	1S/C40H42N4O5/c1-8-39(6,7)36-30(28-11-9-10-12-32(28)42-36)20-33-37(47)44-40(38(48)43-33)21-24(4)14-16-27(40)17-18-29-31(22-41)35(46)26(15-13-23(2)3)19-34(29)49-25(5)45/h8-14,16-20,24,27,42,46H,1,15,21H2,2-7H3,(H,43,48)(H,44,47)/b18-17+,33-20-/t24-,27-,40-/m0/s1
AuxInfo	1/1/N:21,33,34,36,35,37,38,25,2,3,4,5,26,17,39,16,24,23,6,22,29,1,27,31,28,11,30,8,9,10,7,12,18,13,14,15,19,20,40,32,41,42,43,44,47,48,45,46,49/E:(2,3)(6,7)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s1;d4;s7;s8;d6;d5s8;s6d9;d7s11;d10;;d16;;s18;;;s10w18;s9;w23;d21;;d26;;;s16s24;s17s29;s20s29s30;s27;s27;s28;s31;;;s11s26;s15s25s37s38;t1;s12s15;s18s20;s19s32;d19;d20;d28;s14;s13s28;s2;s3;s4;s5;s6;s16;s17;s21;s21;s22;s23;s24;s25;s26;s29;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s42;s43;s44;s48;/rC:.0313,-4.6598,0;-4.3405,3.732,0;-5.0888,4.404,0;-4.55,2.7536,0;-6.0467,4.0976,0;-2.2798,-6.5807,0;-.7358,-5.3013,0;-5.4994,2.4395,0;-1.6788,-4.9531,0;-5.9077,1.5189,0;-1.3368,-6.9289,0;-6.2487,3.1123,0;-2.446,-5.5946,0;-.5601,-6.2909,0;-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;-1.9772,-3.2287,0;-1.2091,-2.5884,0;-8.2458,.1348,0;-1.0045,-8.9011,0;-.0674,-9.2502,0;-4.8567,-5.6276,0;-1.5075,.8776,0;-1.5075,-.864,0;-.4999,.8724,0;-2.0075,.0084,0;.0988,-10.2363,0;.7035,-8.6132,0;-4.6876,-6.6132,0;1.1469,1.4646,0;-8.3217,1.547,0;-6.8337,.2106,0;-1.1706,-7.915,0;-7.5777,.8788,0;.7984,-4.0183,0;-7.1201,2.6075,0;-3.5227,.8816,0;-2.5125,-.864,0;-4.0206,-1.7312,0;-2.0128,1.7478,0;-5.7948,-5.2813,0;.378,-6.6373,0;-4.0877,-4.9884,0;-3.8649,3.8865,0;-4.9841,4.8929,0;-4.1778,2.4197,0;-6.4188,4.4316,0;-2.6648,-6.8997,0;-.2595,-1.3013,0;.5,-.0023,0;-8.2697,-1.1879,0;-7.4464,-.9192,0;-5.28,-.4288,0;-2.4465,-3.0562,0;-.7398,-2.7609,0;-8.735,.2381,0;-1.3899,-9.2195,0;-1.9772,1.0489,0;-1.4193,1.3698,0;-1.9779,-1.0335,0;-.5845,1.3652,0;-.3943,-10.3194,0;.5918,-10.1532,0;.1818,-10.7293,0;1.022,-8.9987,0;.385,-8.2278,0;1.0889,-8.2948,0;-5.1804,-6.6978,0;-4.1948,-6.5287,0;-4.6031,-7.106,0;1.3161,.9941,0;.9777,1.9351,0;1.6174,1.6337,0;-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;-1.6637,-7.998,0;-.6776,-7.8319,0;-7.5771,2.8103,0;-3.7723,1.3149,0;-2.2627,-1.2972,0;.4626,-7.1301,0;
Duplicates	CHEMBL5191025_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191025_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191025_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191025_t0.sdf