CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187464 (101889)

Formula C₃₄H₆₅N₃O₃

MW 563.91

InChIKey ZMEIKLBAVVAOTG-QQYWGXKINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 30

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 2

XLogP3 0

XLogP 8.46

logP 8.7391

PSA 78.51

MR 174.177

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.56533

PM7_Total_Energy_ev -6502.08472

PM7_Electronic_Energy_ev -69869.64136

PM7_Dipole_Debye 2.09583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev 1.139

PM7_COSMO_Area_square_ang 692.3

PM7_COSMO_Volue_cubic_ang 836.94

PM7_Electron_Affinity_ev -1.139

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 10.391

PM7_Global_Hardness_ev 5.1955

PM7_Global_Softness_ev 0.192474256568184

PM7_Chemical_Potential_ev -4.0565

PM7_Electronigativity_ev 4.0565

PM7_Back_Donation_Energy_ev -1.298875

PM7_Electrophilicity_ev 1.5836004475026466

OPENEYE_Name (~{E})-15-methyl-~{N}-[4-(2-methylpropanoylamino)butyl]-~{N}-[4-(pentanoylamino)butyl]hexadec-6-enamide

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

Canonical_SMILES CCCCC(=O)NCCCCN(C(=O)CCCC/C=C/CCCCCCCC(C)C)CCCCNC(=O)C(C)C

InChI 1/C34H65N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h10,12,30-31H,6-9,11,13-29H2,1-5H3,(H,35,38)(H,36,40)/f/h35-36H

InChI_3D 1S/C34H65N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h10,12,30-31H,6-9,11,13-29H2,1-5H3,(H,35,38)(H,36,40)/b12-10+

AuxInfo 1/1/N:6,9,10,7,8,15,18,12,17,2,20,1,21,11,22,16,23,19,24,25,26,27,28,13,14,29,30,31,32,34,33,3,4,5,35,36,37,38,39,40/E:(2,3)(4,5)/F:m/E:m/rA:105nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;;s1;s2;s3;s4;s6;s11;s12;s13s15;s14s16;s17;s20;s21;s22;;;s24;s25;s23;s24;s25;s26;s27;s5s7s8;s9s10s28;s3s29;s5s30;s4s31s32;d3;d4;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;/rC:;-.5,-.866,0;-5.5,9.5263,0;-2.5,4.3301,0;3.5,6.0622,0;-7.5,12.9904,0;4.5,7.0622,0;4.5,5.0622,0;2.634,-8.2942,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-6,10.3923,0;-2,3.4641,0;-7,12.1244,0;-1,1.7321,0;.5,-2.5981,0;-6.5,11.2583,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;-3.5,7.7942,0;1,5.1962,0;-3,6.9282,0;0,5.1962,0;3,-6.9282,0;-4,8.6603,0;2,5.1962,0;-2.5,6.0622,0;-1,5.1962,0;4.5,6.0622,0;3.5,-7.7942,0;-4.5,9.5263,0;3,5.1962,0;-2,5.1962,0;-6,8.6603,0;-3.5,4.3301,0;3,6.9282,0;.5,0,0;-1,-.866,0;-7.933,12.7404,0;-7.067,13.2404,0;-7.75,13.4234,0;4,7.0622,0;5,7.0622,0;4.5,7.5622,0;5,5.0622,0;4,5.0622,0;4.5,4.5622,0;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;-6.433,10.1423,0;-5.567,10.6423,0;-2.433,3.2141,0;-1.567,3.7141,0;-6.567,12.3744,0;-7.433,11.8744,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-6.933,11.0083,0;-6.067,11.5083,0;-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;-3.933,7.5442,0;-3.067,8.0442,0;1,5.6962,0;1,4.6962,0;-2.567,7.1782,0;-3.433,6.6782,0;0,4.6962,0;0,5.6962,0;2.567,-7.1782,0;3.433,-6.6782,0;-4.433,8.4103,0;-3.567,8.9103,0;2,5.6962,0;2,4.6962,0;-2.067,6.3122,0;-2.933,5.8122,0;-1,4.6962,0;-1,5.6962,0;5,6.0622,0;3.933,-7.5442,0;-4.25,9.9593,0;3.25,4.7631,0;

Duplicates ChEBI187464

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187464.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187464.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187464.sdf

Formula	C₃₄H₆₅N₃O₃
MW	563.91
InChIKey	ZMEIKLBAVVAOTG-QQYWGXKINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	30
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	2
XLogP3	0
XLogP	8.46
logP	8.7391
PSA	78.51
MR	174.177
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.56533
PM7_Total_Energy_ev	-6502.08472
PM7_Electronic_Energy_ev	-69869.64136
PM7_Dipole_Debye	2.09583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	1.139
PM7_COSMO_Area_square_ang	692.3
PM7_COSMO_Volue_cubic_ang	836.94
PM7_Electron_Affinity_ev	-1.139
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	10.391
PM7_Global_Hardness_ev	5.1955
PM7_Global_Softness_ev	0.192474256568184
PM7_Chemical_Potential_ev	-4.0565
PM7_Electronigativity_ev	4.0565
PM7_Back_Donation_Energy_ev	-1.298875
PM7_Electrophilicity_ev	1.5836004475026466
OPENEYE_Name	(~{E})-15-methyl-~{N}-[4-(2-methylpropanoylamino)butyl]-~{N}-[4-(pentanoylamino)butyl]hexadec-6-enamide
SMILES	C(=CCCCCCCCC(C)C)CCCCC(=O)N(CCCCNC(=O)CCCC)CCCCNC(=O)C(C)C
Canonical_SMILES	CCCCC(=O)NCCCCN(C(=O)CCCC/C=C/CCCCCCCC(C)C)CCCCNC(=O)C(C)C
InChI	1/C34H65N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h10,12,30-31H,6-9,11,13-29H2,1-5H3,(H,35,38)(H,36,40)/f/h35-36H
InChI_3D	1S/C34H65N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h10,12,30-31H,6-9,11,13-29H2,1-5H3,(H,35,38)(H,36,40)/b12-10+
AuxInfo	1/1/N:6,9,10,7,8,15,18,12,17,2,20,1,21,11,22,16,23,19,24,25,26,27,28,13,14,29,30,31,32,34,33,3,4,5,35,36,37,38,39,40/E:(2,3)(4,5)/F:m/E:m/rA:105nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;;s1;s2;s3;s4;s6;s11;s12;s13s15;s14s16;s17;s20;s21;s22;;;s24;s25;s23;s24;s25;s26;s27;s5s7s8;s9s10s28;s3s29;s5s30;s4s31s32;d3;d4;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;/rC:;-.5,-.866,0;-5.5,9.5263,0;-2.5,4.3301,0;3.5,6.0622,0;-7.5,12.9904,0;4.5,7.0622,0;4.5,5.0622,0;2.634,-8.2942,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-6,10.3923,0;-2,3.4641,0;-7,12.1244,0;-1,1.7321,0;.5,-2.5981,0;-6.5,11.2583,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;-3.5,7.7942,0;1,5.1962,0;-3,6.9282,0;0,5.1962,0;3,-6.9282,0;-4,8.6603,0;2,5.1962,0;-2.5,6.0622,0;-1,5.1962,0;4.5,6.0622,0;3.5,-7.7942,0;-4.5,9.5263,0;3,5.1962,0;-2,5.1962,0;-6,8.6603,0;-3.5,4.3301,0;3,6.9282,0;.5,0,0;-1,-.866,0;-7.933,12.7404,0;-7.067,13.2404,0;-7.75,13.4234,0;4,7.0622,0;5,7.0622,0;4.5,7.5622,0;5,5.0622,0;4,5.0622,0;4.5,4.5622,0;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;-6.433,10.1423,0;-5.567,10.6423,0;-2.433,3.2141,0;-1.567,3.7141,0;-6.567,12.3744,0;-7.433,11.8744,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-6.933,11.0083,0;-6.067,11.5083,0;-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;-3.933,7.5442,0;-3.067,8.0442,0;1,5.6962,0;1,4.6962,0;-2.567,7.1782,0;-3.433,6.6782,0;0,4.6962,0;0,5.6962,0;2.567,-7.1782,0;3.433,-6.6782,0;-4.433,8.4103,0;-3.567,8.9103,0;2,5.6962,0;2,4.6962,0;-2.067,6.3122,0;-2.933,5.8122,0;-1,4.6962,0;-1,5.6962,0;5,6.0622,0;3.933,-7.5442,0;-4.25,9.9593,0;3.25,4.7631,0;
Duplicates	ChEBI187464
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187464.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187464.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187464.sdf