CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193589 (106908)

Formula C₄₀H₆₄N₂O₄

MW 636.96

InChIKey OKOBUGCCXMIKDM-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 111

Rotat_Bonds 21

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.88

logP 9.4278

PSA 98.66

MR 195.901

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.57574

PM7_Total_Energy_ev -7333.96695

PM7_Electronic_Energy_ev -94945.02205

PM7_Dipole_Debye 3.78044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev 0.284

PM7_COSMO_Area_square_ang 607.98

PM7_COSMO_Volue_cubic_ang 905.36

PM7_Electron_Affinity_ev -0.284

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 8.952

PM7_Global_Hardness_ev 4.476

PM7_Global_Softness_ev 0.22341376228775692

PM7_Chemical_Potential_ev -4.192

PM7_Electronigativity_ev 4.192

PM7_Back_Donation_Energy_ev -1.119

PM7_Electrophilicity_ev 1.9630098302055408

OPENEYE_Name 3-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)-~{N}-[6-[3-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)propanoylamino]hexyl]propanamide

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)CCC(=O)NCCCCCCNC(=O)CCc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)NCCCCCCNC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

InChI 1/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)/f/h41-42H

InChI_3D 1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)

AuxInfo 1/1/N:15,16,17,18,19,20,21,22,23,24,25,26,31,32,33,34,27,28,29,30,35,36,1,2,3,4,5,6,7,8,9,10,13,14,11,12,37,38,39,40,41,42,43,44,45,46/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30,31,32)(33,34)(35,36)(37,38,39,40)(41,42)(43,44)(45,46)/gE:(1,2)/F:m/E:m/rA:110nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;;;;;;;;;;;;;s5;s6;s13s27;s14s28;;s31;s31;s32;s33;s34;s7s15s16s17;s8s18s19s20;s9s21s22s23;s10s24s25s26;s13s35;s14s36;d13;d14;s11;s12;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;s42;s45;s46;/rC:-.8675,.4975,0;.8675,.4975,0;-11.2569,.4975,0;-10.3894,2,0;;-10.3923,1,0;-.8675,1.5027,0;.8675,1.5027,0;-12.1274,1.0001,0;-11.2599,2.5026,0;0,2.0104,0;-12.1334,2.0052,0;0,-3,0;-7.7942,-.5,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-12.4894,-.367,0;-13.4945,1.3621,0;-13.8565,-.005,0;-12.2548,4.2556,0;-10.2548,4.2497,0;-11.2518,5.2526,0;0,-1,0;-9.5263,.5,0;0,-2,0;-8.6603,0,0;-3.4641,-2,0;-4.3301,-1.5,0;-2.5981,-2.5,0;-5.1962,-1,0;-1.7321,-3,0;-6.0622,-.5,0;-1.735,2.0001,0;1.735,2.0001,0;-12.992,.4975,0;-11.2548,4.2526,0;-.866,-3.5,0;-6.9282,0,0;.866,-3.5,0;-7.7942,-1.5,0;0,3.7604,0;-13.6489,2.8802,0;-1.3001,.2469,0;1.3001,.2469,0;-11.2562,-.0025,0;-9.956,2.2494,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-12.0572,-.1158,0;-12.9217,-.6183,0;-12.2381,-.7993,0;-13.9268,1.1108,0;-13.0623,1.6133,0;-13.7458,1.7943,0;-13.6052,-.4373,0;-14.1078,.4272,0;-14.2888,-.2563,0;-12.2562,3.7556,0;-12.2533,4.7556,0;-12.7548,4.257,0;-10.2533,4.7497,0;-10.2562,3.7497,0;-9.7548,4.2482,0;-11.7518,5.2541,0;-10.7518,5.2511,0;-11.2503,5.7526,0;-.5,-1,0;.5,-1,0;-9.2763,.933,0;-9.7763,.067,0;.5,-2,0;-.5,-2,0;-8.9103,-.433,0;-8.4103,.433,0;-3.2141,-1.567,0;-3.7141,-2.433,0;-4.5801,-1.933,0;-4.0801,-1.067,0;-2.3481,-2.067,0;-2.8481,-2.933,0;-5.4462,-1.433,0;-4.9462,-.567,0;-1.4821,-2.567,0;-1.9821,-3.433,0;-6.3122,-.933,0;-5.8122,-.067,0;-.866,-4,0;-6.9282,.5,0;-.433,4.0104,0;-14.0819,2.6302,0;

Duplicates ChEBI193589

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193589.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193589.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193589.sdf

Formula	C₄₀H₆₄N₂O₄
MW	636.96
InChIKey	OKOBUGCCXMIKDM-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	111
Rotat_Bonds	21
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.88
logP	9.4278
PSA	98.66
MR	195.901
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.57574
PM7_Total_Energy_ev	-7333.96695
PM7_Electronic_Energy_ev	-94945.02205
PM7_Dipole_Debye	3.78044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	0.284
PM7_COSMO_Area_square_ang	607.98
PM7_COSMO_Volue_cubic_ang	905.36
PM7_Electron_Affinity_ev	-0.284
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	8.952
PM7_Global_Hardness_ev	4.476
PM7_Global_Softness_ev	0.22341376228775692
PM7_Chemical_Potential_ev	-4.192
PM7_Electronigativity_ev	4.192
PM7_Back_Donation_Energy_ev	-1.119
PM7_Electrophilicity_ev	1.9630098302055408
OPENEYE_Name	3-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)-~{N}-[6-[3-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)propanoylamino]hexyl]propanamide
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)CCC(=O)NCCCCCCNC(=O)CCc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)NCCCCCCNC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI	1/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)/f/h41-42H
InChI_3D	1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)
AuxInfo	1/1/N:15,16,17,18,19,20,21,22,23,24,25,26,31,32,33,34,27,28,29,30,35,36,1,2,3,4,5,6,7,8,9,10,13,14,11,12,37,38,39,40,41,42,43,44,45,46/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30,31,32)(33,34)(35,36)(37,38,39,40)(41,42)(43,44)(45,46)/gE:(1,2)/F:m/E:m/rA:110nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;;;;;;;;;;;;;s5;s6;s13s27;s14s28;;s31;s31;s32;s33;s34;s7s15s16s17;s8s18s19s20;s9s21s22s23;s10s24s25s26;s13s35;s14s36;d13;d14;s11;s12;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;s42;s45;s46;/rC:-.8675,.4975,0;.8675,.4975,0;-11.2569,.4975,0;-10.3894,2,0;;-10.3923,1,0;-.8675,1.5027,0;.8675,1.5027,0;-12.1274,1.0001,0;-11.2599,2.5026,0;0,2.0104,0;-12.1334,2.0052,0;0,-3,0;-7.7942,-.5,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-12.4894,-.367,0;-13.4945,1.3621,0;-13.8565,-.005,0;-12.2548,4.2556,0;-10.2548,4.2497,0;-11.2518,5.2526,0;0,-1,0;-9.5263,.5,0;0,-2,0;-8.6603,0,0;-3.4641,-2,0;-4.3301,-1.5,0;-2.5981,-2.5,0;-5.1962,-1,0;-1.7321,-3,0;-6.0622,-.5,0;-1.735,2.0001,0;1.735,2.0001,0;-12.992,.4975,0;-11.2548,4.2526,0;-.866,-3.5,0;-6.9282,0,0;.866,-3.5,0;-7.7942,-1.5,0;0,3.7604,0;-13.6489,2.8802,0;-1.3001,.2469,0;1.3001,.2469,0;-11.2562,-.0025,0;-9.956,2.2494,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-12.0572,-.1158,0;-12.9217,-.6183,0;-12.2381,-.7993,0;-13.9268,1.1108,0;-13.0623,1.6133,0;-13.7458,1.7943,0;-13.6052,-.4373,0;-14.1078,.4272,0;-14.2888,-.2563,0;-12.2562,3.7556,0;-12.2533,4.7556,0;-12.7548,4.257,0;-10.2533,4.7497,0;-10.2562,3.7497,0;-9.7548,4.2482,0;-11.7518,5.2541,0;-10.7518,5.2511,0;-11.2503,5.7526,0;-.5,-1,0;.5,-1,0;-9.2763,.933,0;-9.7763,.067,0;.5,-2,0;-.5,-2,0;-8.9103,-.433,0;-8.4103,.433,0;-3.2141,-1.567,0;-3.7141,-2.433,0;-4.5801,-1.933,0;-4.0801,-1.067,0;-2.3481,-2.067,0;-2.8481,-2.933,0;-5.4462,-1.433,0;-4.9462,-.567,0;-1.4821,-2.567,0;-1.9821,-3.433,0;-6.3122,-.933,0;-5.8122,-.067,0;-.866,-4,0;-6.9282,.5,0;-.433,4.0104,0;-14.0819,2.6302,0;
Duplicates	ChEBI193589
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193589.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193589.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193589.sdf