CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179989 (95905)

Formula C₃₄H₆₇NO₃

MW 537.91

InChIKey DLTXHYMYPKOZOA-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 33

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 11.74

logP 9.9539

PSA 69.56

MR 170.403

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.03286

PM7_Total_Energy_ev -6156.40209

PM7_Electronic_Energy_ev -63421.72063

PM7_Dipole_Debye 5.56527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.557

PM7_LUMO_Energy_ev 1.126

PM7_COSMO_Area_square_ang 667.25

PM7_COSMO_Volue_cubic_ang 802.52

PM7_Electron_Affinity_ev -1.126

PM7_Ionization_Energy_ev 9.557

PM7_Energy_Gap_ev 10.683

PM7_Global_Hardness_ev 5.3415

PM7_Global_Softness_ev 0.18721332958906675

PM7_Chemical_Potential_ev -4.2155

PM7_Electronigativity_ev 4.2155

PM7_Back_Donation_Energy_ev -1.335375

PM7_Electrophilicity_ev 1.6634316437330339

OPENEYE_Name ~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)tridec-3-enyl]icosanamide

SMILES C(=CC(C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC)O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC)O)CO

InChI 1/C34H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/f/h35H

InChI_3D 1S/C34H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1

AuxInfo 1/1/N:5,4,9,8,13,12,17,16,21,20,23,18,25,27,29,31,30,28,26,24,14,22,10,19,6,15,1,11,2,7,32,34,33,3,35,37,38,36/F:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;;s2;s32s33;s3s34;d3;s32;s33;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;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;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s37;s38;/rC:;-.5,-.866,0;2.2321,-2.5981,0;-4.5,7.7942,0;-4.5359,13.1244,0;-.5,.866,0;3.0981,-2.0981,0;-4,6.9282,0;-4.0359,12.2583,0;-1,1.7321,0;3.9641,-1.5981,0;-3.5,6.0622,0;-3.5359,11.3923,0;-1.5,2.5981,0;3.4641,-.7321,0;-3,5.1962,0;-3.0359,10.5263,0;-2,3.4641,0;2.9641,.134,0;-2.5,4.3301,0;-2.5359,9.6603,0;2.4641,1,0;-2.0359,8.7942,0;1.9641,1.866,0;-1.5359,7.9282,0;1.4641,2.732,0;-1.0359,7.0622,0;.9641,3.5981,0;-.5359,6.1962,0;.4641,4.4641,0;-.0359,5.3301,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;2.2321,-3.5981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-4.1029,13.3744,0;-4.9689,12.8744,0;-4.7859,13.5574,0;-.933,.616,0;-.067,1.116,0;3.3481,-2.5311,0;2.8481,-1.6651,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.4689,12.0083,0;-3.6029,12.5083,0;-1.433,1.4821,0;-.567,1.9821,0;4.3971,-1.3481,0;4.2141,-2.0311,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.9689,11.1423,0;-3.1029,11.6423,0;-1.933,2.3481,0;-1.067,2.8481,0;3.8971,-.4821,0;3.0311,-.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.4689,10.2763,0;-2.6029,10.7763,0;-2.433,3.2141,0;-1.567,3.7141,0;3.3971,.384,0;2.5311,-.116,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.9689,9.4103,0;-2.1029,9.9103,0;2.8971,1.25,0;2.0311,.75,0;-2.4689,8.5442,0;-1.6029,9.0442,0;2.3971,2.116,0;1.5311,1.616,0;-1.9689,7.6782,0;-1.1029,8.1782,0;1.8971,2.982,0;1.0311,2.482,0;-1.4689,6.8122,0;-.6029,7.3122,0;1.3971,3.8481,0;.5311,3.3481,0;-.9689,5.9462,0;-.1029,6.4462,0;.8971,4.7141,0;.0311,4.2141,0;-.4689,5.0801,0;.3971,5.5801,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.366,-1.5981,0;1.25,-4.7631,0;-1.299,-1.9821,0;

Duplicates ChEBI179989

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179989.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179989.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179989.sdf

Formula	C₃₄H₆₇NO₃
MW	537.91
InChIKey	DLTXHYMYPKOZOA-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	33
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	11.74
logP	9.9539
PSA	69.56
MR	170.403
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.03286
PM7_Total_Energy_ev	-6156.40209
PM7_Electronic_Energy_ev	-63421.72063
PM7_Dipole_Debye	5.56527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.557
PM7_LUMO_Energy_ev	1.126
PM7_COSMO_Area_square_ang	667.25
PM7_COSMO_Volue_cubic_ang	802.52
PM7_Electron_Affinity_ev	-1.126
PM7_Ionization_Energy_ev	9.557
PM7_Energy_Gap_ev	10.683
PM7_Global_Hardness_ev	5.3415
PM7_Global_Softness_ev	0.18721332958906675
PM7_Chemical_Potential_ev	-4.2155
PM7_Electronigativity_ev	4.2155
PM7_Back_Donation_Energy_ev	-1.335375
PM7_Electrophilicity_ev	1.6634316437330339
OPENEYE_Name	~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)tridec-3-enyl]icosanamide
SMILES	C(=CC(C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC)O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC)O)CO
InChI	1/C34H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/f/h35H
InChI_3D	1S/C34H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
AuxInfo	1/1/N:5,4,9,8,13,12,17,16,21,20,23,18,25,27,29,31,30,28,26,24,14,22,10,19,6,15,1,11,2,7,32,34,33,3,35,37,38,36/F:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;;s2;s32s33;s3s34;d3;s32;s33;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;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;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s37;s38;/rC:;-.5,-.866,0;2.2321,-2.5981,0;-4.5,7.7942,0;-4.5359,13.1244,0;-.5,.866,0;3.0981,-2.0981,0;-4,6.9282,0;-4.0359,12.2583,0;-1,1.7321,0;3.9641,-1.5981,0;-3.5,6.0622,0;-3.5359,11.3923,0;-1.5,2.5981,0;3.4641,-.7321,0;-3,5.1962,0;-3.0359,10.5263,0;-2,3.4641,0;2.9641,.134,0;-2.5,4.3301,0;-2.5359,9.6603,0;2.4641,1,0;-2.0359,8.7942,0;1.9641,1.866,0;-1.5359,7.9282,0;1.4641,2.732,0;-1.0359,7.0622,0;.9641,3.5981,0;-.5359,6.1962,0;.4641,4.4641,0;-.0359,5.3301,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;2.2321,-3.5981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-4.1029,13.3744,0;-4.9689,12.8744,0;-4.7859,13.5574,0;-.933,.616,0;-.067,1.116,0;3.3481,-2.5311,0;2.8481,-1.6651,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.4689,12.0083,0;-3.6029,12.5083,0;-1.433,1.4821,0;-.567,1.9821,0;4.3971,-1.3481,0;4.2141,-2.0311,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.9689,11.1423,0;-3.1029,11.6423,0;-1.933,2.3481,0;-1.067,2.8481,0;3.8971,-.4821,0;3.0311,-.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.4689,10.2763,0;-2.6029,10.7763,0;-2.433,3.2141,0;-1.567,3.7141,0;3.3971,.384,0;2.5311,-.116,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.9689,9.4103,0;-2.1029,9.9103,0;2.8971,1.25,0;2.0311,.75,0;-2.4689,8.5442,0;-1.6029,9.0442,0;2.3971,2.116,0;1.5311,1.616,0;-1.9689,7.6782,0;-1.1029,8.1782,0;1.8971,2.982,0;1.0311,2.482,0;-1.4689,6.8122,0;-.6029,7.3122,0;1.3971,3.8481,0;.5311,3.3481,0;-.9689,5.9462,0;-.1029,6.4462,0;.8971,4.7141,0;.0311,4.2141,0;-.4689,5.0801,0;.3971,5.5801,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.366,-1.5981,0;1.25,-4.7631,0;-1.299,-1.9821,0;
Duplicates	ChEBI179989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179989.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179989.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179989.sdf