CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187634 (102046)

Formula C₂₉H₅₅N₃O₃

MW 493.77

InChIKey JUKQCFLROLXSKB-PUXXYCQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 89

Rotat_Bonds 26

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.34

logP 6.9327

PSA 78.51

MR 150.142

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.3901

PM7_Total_Energy_ev -5752.28225

PM7_Electronic_Energy_ev -62945.13727

PM7_Dipole_Debye 3.28534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev 1.243

PM7_COSMO_Area_square_ang 533.02

PM7_COSMO_Volue_cubic_ang 735.09

PM7_Electron_Affinity_ev -1.243

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 10.504

PM7_Global_Hardness_ev 5.252

PM7_Global_Softness_ev 0.19040365575019041

PM7_Chemical_Potential_ev -4.009

PM7_Electronigativity_ev 4.009

PM7_Back_Donation_Energy_ev -1.313

PM7_Electrophilicity_ev 1.530091488956588

OPENEYE_Name (~{E})-~{N},~{N}-bis(4-acetamidobutyl)-15-methyl-hexadec-6-enamide

SMILES C(=CCCCCCCCC(C)C)CCCCC(=O)N(CCCCNC(=O)C)CCCCNC(=O)C

Canonical_SMILES CC(CCCCCCC/C=C/CCCCC(=O)N(CCCCNC(=O)C)CCCCNC(=O)C)C

InChI 1/C29H55N3O3/c1-26(2)20-14-12-10-8-6-5-7-9-11-13-15-21-29(35)32(24-18-16-22-30-27(3)33)25-19-17-23-31-28(4)34/h7,9,26H,5-6,8,10-25H2,1-4H3,(H,30,33)(H,31,34)/f/h30-31H

InChI_3D 1S/C29H55N3O3/c1-26(2)20-14-12-10-8-6-5-7-9-11-13-15-21-29(35)32(24-18-16-22-30-27(3)33)25-19-17-23-31-28(4)34/h7,9,26H,5-6,8,10-25H2,1-4H3,(H,30,33)(H,31,34)/b9-7+

AuxInfo 1/1/N:8,9,6,7,11,14,2,16,1,17,10,18,13,19,15,20,21,22,23,24,12,25,26,27,28,29,3,4,5,30,31,32,33,34,35/E:(1,2)(3,4)(16,17)(18,19)(22,23)(24,25)(27,28)(30,31)(33,34)/gE:(1,2)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s3;s4;;;s1;s2;s5;s10;s11;s12s13;s14;s16;s17;s18;;;s20;s21;s19;s20;s21;s22;s23;s8s9s24;s3s25;s4s26;s5s27s28;d3;d4;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;/rC:;-.5,-.866,0;3.5,4.3301,0;-4,10.3923,0;-2.5,4.3301,0;4.5,4.3301,0;-4.5,11.2583,0;2.634,-8.2942,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;1,5.1962,0;-3.5,7.7942,0;0,5.1962,0;-3,6.9282,0;3,-6.9282,0;2,5.1962,0;-4,8.6603,0;-1,5.1962,0;-2.5,6.0622,0;3.5,-7.7942,0;3,5.1962,0;-4.5,9.5263,0;-2,5.1962,0;3,3.4641,0;-3,10.3923,0;-3.5,4.3301,0;.5,0,0;-1,-.866,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-4.067,11.5083,0;-4.933,11.0083,0;-4.75,11.6913,0;2.384,-7.8612,0;2.884,-8.7272,0;2.201,-8.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;4.25,-9.0933,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.433,3.2141,0;-1.567,3.7141,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;1,4.6962,0;1,5.6962,0;-3.067,8.0442,0;-3.933,7.5442,0;0,5.6962,0;0,4.6962,0;-3.433,6.6782,0;-2.567,7.1782,0;2.567,-7.1782,0;3.433,-6.6782,0;2,4.6962,0;2,5.6962,0;-3.567,8.9103,0;-4.433,8.4103,0;-1,5.6962,0;-1,4.6962,0;-2.933,5.8122,0;-2.067,6.3122,0;3.933,-7.5442,0;3.25,5.6292,0;-5,9.5263,0;

Duplicates ChEBI187634

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187634.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187634.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187634.sdf

Formula	C₂₉H₅₅N₃O₃
MW	493.77
InChIKey	JUKQCFLROLXSKB-PUXXYCQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	89
Rotat_Bonds	26
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.34
logP	6.9327
PSA	78.51
MR	150.142
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.3901
PM7_Total_Energy_ev	-5752.28225
PM7_Electronic_Energy_ev	-62945.13727
PM7_Dipole_Debye	3.28534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	1.243
PM7_COSMO_Area_square_ang	533.02
PM7_COSMO_Volue_cubic_ang	735.09
PM7_Electron_Affinity_ev	-1.243
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	10.504
PM7_Global_Hardness_ev	5.252
PM7_Global_Softness_ev	0.19040365575019041
PM7_Chemical_Potential_ev	-4.009
PM7_Electronigativity_ev	4.009
PM7_Back_Donation_Energy_ev	-1.313
PM7_Electrophilicity_ev	1.530091488956588
OPENEYE_Name	(~{E})-~{N},~{N}-bis(4-acetamidobutyl)-15-methyl-hexadec-6-enamide
SMILES	C(=CCCCCCCCC(C)C)CCCCC(=O)N(CCCCNC(=O)C)CCCCNC(=O)C
Canonical_SMILES	CC(CCCCCCC/C=C/CCCCC(=O)N(CCCCNC(=O)C)CCCCNC(=O)C)C
InChI	1/C29H55N3O3/c1-26(2)20-14-12-10-8-6-5-7-9-11-13-15-21-29(35)32(24-18-16-22-30-27(3)33)25-19-17-23-31-28(4)34/h7,9,26H,5-6,8,10-25H2,1-4H3,(H,30,33)(H,31,34)/f/h30-31H
InChI_3D	1S/C29H55N3O3/c1-26(2)20-14-12-10-8-6-5-7-9-11-13-15-21-29(35)32(24-18-16-22-30-27(3)33)25-19-17-23-31-28(4)34/h7,9,26H,5-6,8,10-25H2,1-4H3,(H,30,33)(H,31,34)/b9-7+
AuxInfo	1/1/N:8,9,6,7,11,14,2,16,1,17,10,18,13,19,15,20,21,22,23,24,12,25,26,27,28,29,3,4,5,30,31,32,33,34,35/E:(1,2)(3,4)(16,17)(18,19)(22,23)(24,25)(27,28)(30,31)(33,34)/gE:(1,2)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s3;s4;;;s1;s2;s5;s10;s11;s12s13;s14;s16;s17;s18;;;s20;s21;s19;s20;s21;s22;s23;s8s9s24;s3s25;s4s26;s5s27s28;d3;d4;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;/rC:;-.5,-.866,0;3.5,4.3301,0;-4,10.3923,0;-2.5,4.3301,0;4.5,4.3301,0;-4.5,11.2583,0;2.634,-8.2942,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;1,5.1962,0;-3.5,7.7942,0;0,5.1962,0;-3,6.9282,0;3,-6.9282,0;2,5.1962,0;-4,8.6603,0;-1,5.1962,0;-2.5,6.0622,0;3.5,-7.7942,0;3,5.1962,0;-4.5,9.5263,0;-2,5.1962,0;3,3.4641,0;-3,10.3923,0;-3.5,4.3301,0;.5,0,0;-1,-.866,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-4.067,11.5083,0;-4.933,11.0083,0;-4.75,11.6913,0;2.384,-7.8612,0;2.884,-8.7272,0;2.201,-8.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;4.25,-9.0933,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.433,3.2141,0;-1.567,3.7141,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;1,4.6962,0;1,5.6962,0;-3.067,8.0442,0;-3.933,7.5442,0;0,5.6962,0;0,4.6962,0;-3.433,6.6782,0;-2.567,7.1782,0;2.567,-7.1782,0;3.433,-6.6782,0;2,4.6962,0;2,5.6962,0;-3.567,8.9103,0;-4.433,8.4103,0;-1,5.6962,0;-1,4.6962,0;-2.933,5.8122,0;-2.067,6.3122,0;3.933,-7.5442,0;3.25,5.6292,0;-5,9.5263,0;
Duplicates	ChEBI187634
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187634.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187634.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187634.sdf