CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179990 (95906)

Formula C₃₄H₆₇NO₃

MW 537.91

InChIKey UQKAUNJILIUTGT-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 17

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 -272.85058

PM7_Total_Energy_ev -6156.32099

PM7_Electronic_Energy_ev -65852.28024

PM7_Dipole_Debye 5.84526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev 0.902

PM7_COSMO_Area_square_ang 646.14

PM7_COSMO_Volue_cubic_ang 810.58

PM7_Electron_Affinity_ev -0.902

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 10.633

PM7_Global_Hardness_ev 5.3165

PM7_Global_Softness_ev 0.18809367064798269

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -1.329125

PM7_Electrophilicity_ev 1.8327668814069407

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

SMILES C(=CC(C(CO)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCC)O)CO

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

InChI_3D 1S/C34H67NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-19-14-12-10-8-6-4-2/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:5,4,9,8,13,12,17,16,21,20,25,24,27,22,29,31,30,28,18,26,14,23,10,19,6,15,1,11,2,7,32,34,33,3,35,37,38,36/F:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23;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;-.366,-4.0981,0;-5.5,9.5263,0;-15.0885,-12.5981,0;-.5,.866,0;-1.2321,-4.5981,0;-5,8.6603,0;-14.2224,-12.0981,0;-1,1.7321,0;-2.0981,-5.0981,0;-4.5,7.7942,0;-13.3564,-11.5981,0;-1.5,2.5981,0;-2.9641,-5.5981,0;-4,6.9282,0;-12.4904,-11.0981,0;-2,3.4641,0;-3.8301,-6.0981,0;-3.5,6.0622,0;-11.6244,-10.5981,0;-2.5,4.3301,0;-4.6962,-6.5981,0;-3,5.1962,0;-10.7583,-10.0981,0;-5.5622,-7.0981,0;-9.8923,-9.5981,0;-6.4282,-7.5981,0;-9.0263,-9.0981,0;-7.2942,-8.0981,0;-8.1603,-8.5981,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-.366,-3.0981,0;.5,-4.5981,0;1.5,-4.3301,0;.866,-1.2321,0;.5,0,0;-1,-.866,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;-14.8385,-13.0311,0;-15.3385,-12.1651,0;-15.5215,-12.8481,0;-.933,.616,0;-.067,1.116,0;-.9821,-5.0311,0;-1.4821,-4.1651,0;-4.567,8.9103,0;-5.433,8.4103,0;-14.4724,-11.6651,0;-13.9724,-12.5311,0;-1.433,1.4821,0;-.567,1.9821,0;-1.8481,-5.5311,0;-2.3481,-4.6651,0;-4.067,8.0442,0;-4.933,7.5442,0;-13.6064,-11.1651,0;-13.1064,-12.0311,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.7141,-6.0311,0;-3.2141,-5.1651,0;-3.567,7.1782,0;-4.433,6.6782,0;-12.7404,-10.6651,0;-12.2404,-11.5311,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5801,-6.5311,0;-4.0801,-5.6651,0;-3.067,6.3122,0;-3.933,5.8122,0;-11.8744,-10.1651,0;-11.3744,-11.0311,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.4462,-7.0311,0;-4.9462,-6.1651,0;-2.567,5.4462,0;-3.433,4.9462,0;-11.0083,-9.6651,0;-10.5083,-10.5311,0;-5.3122,-7.5311,0;-5.8122,-6.6651,0;-10.1423,-9.1651,0;-9.6423,-10.0311,0;-6.1782,-8.0311,0;-6.6782,-7.1651,0;-9.2763,-8.6651,0;-8.7763,-9.5311,0;-7.0442,-8.5311,0;-7.5442,-7.6651,0;-8.4103,-8.1651,0;-7.9103,-9.0311,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.933,-2.3481,0;-.799,-2.8481,0;2,-4.3301,0;1.299,-1.4821,0;

Duplicates ChEBI179990

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179990.sdf

Formula	C₃₄H₆₇NO₃
MW	537.91
InChIKey	UQKAUNJILIUTGT-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	17
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	-272.85058
PM7_Total_Energy_ev	-6156.32099
PM7_Electronic_Energy_ev	-65852.28024
PM7_Dipole_Debye	5.84526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	0.902
PM7_COSMO_Area_square_ang	646.14
PM7_COSMO_Volue_cubic_ang	810.58
PM7_Electron_Affinity_ev	-0.902
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	10.633
PM7_Global_Hardness_ev	5.3165
PM7_Global_Softness_ev	0.18809367064798269
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-1.329125
PM7_Electrophilicity_ev	1.8327668814069407
OPENEYE_Name	~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)pentadec-3-enyl]octadecanamide
SMILES	C(=CC(C(CO)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCC)O)CO
InChI	1/C34H67NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/f/h35H
InChI_3D	1S/C34H67NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-19-14-12-10-8-6-4-2/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:5,4,9,8,13,12,17,16,21,20,25,24,27,22,29,31,30,28,18,26,14,23,10,19,6,15,1,11,2,7,32,34,33,3,35,37,38,36/F:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23;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;-.366,-4.0981,0;-5.5,9.5263,0;-15.0885,-12.5981,0;-.5,.866,0;-1.2321,-4.5981,0;-5,8.6603,0;-14.2224,-12.0981,0;-1,1.7321,0;-2.0981,-5.0981,0;-4.5,7.7942,0;-13.3564,-11.5981,0;-1.5,2.5981,0;-2.9641,-5.5981,0;-4,6.9282,0;-12.4904,-11.0981,0;-2,3.4641,0;-3.8301,-6.0981,0;-3.5,6.0622,0;-11.6244,-10.5981,0;-2.5,4.3301,0;-4.6962,-6.5981,0;-3,5.1962,0;-10.7583,-10.0981,0;-5.5622,-7.0981,0;-9.8923,-9.5981,0;-6.4282,-7.5981,0;-9.0263,-9.0981,0;-7.2942,-8.0981,0;-8.1603,-8.5981,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-.366,-3.0981,0;.5,-4.5981,0;1.5,-4.3301,0;.866,-1.2321,0;.5,0,0;-1,-.866,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;-14.8385,-13.0311,0;-15.3385,-12.1651,0;-15.5215,-12.8481,0;-.933,.616,0;-.067,1.116,0;-.9821,-5.0311,0;-1.4821,-4.1651,0;-4.567,8.9103,0;-5.433,8.4103,0;-14.4724,-11.6651,0;-13.9724,-12.5311,0;-1.433,1.4821,0;-.567,1.9821,0;-1.8481,-5.5311,0;-2.3481,-4.6651,0;-4.067,8.0442,0;-4.933,7.5442,0;-13.6064,-11.1651,0;-13.1064,-12.0311,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.7141,-6.0311,0;-3.2141,-5.1651,0;-3.567,7.1782,0;-4.433,6.6782,0;-12.7404,-10.6651,0;-12.2404,-11.5311,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5801,-6.5311,0;-4.0801,-5.6651,0;-3.067,6.3122,0;-3.933,5.8122,0;-11.8744,-10.1651,0;-11.3744,-11.0311,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.4462,-7.0311,0;-4.9462,-6.1651,0;-2.567,5.4462,0;-3.433,4.9462,0;-11.0083,-9.6651,0;-10.5083,-10.5311,0;-5.3122,-7.5311,0;-5.8122,-6.6651,0;-10.1423,-9.1651,0;-9.6423,-10.0311,0;-6.1782,-8.0311,0;-6.6782,-7.1651,0;-9.2763,-8.6651,0;-8.7763,-9.5311,0;-7.0442,-8.5311,0;-7.5442,-7.6651,0;-8.4103,-8.1651,0;-7.9103,-9.0311,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.933,-2.3481,0;-.799,-2.8481,0;2,-4.3301,0;1.299,-1.4821,0;
Duplicates	ChEBI179990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179990.sdf