CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187541 (101959)

Formula C₃₄H₆₅NO₅

MW 567.89

InChIKey OYOGBQCTBJMFBW-YESWCKIVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 32

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 10.95

logP 9.7742

PSA 92.7

MR 171.611

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.8216

PM7_Total_Energy_ev -6721.15192

PM7_Electronic_Energy_ev -74485.42474

PM7_Dipole_Debye 1.65842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.118

PM7_LUMO_Energy_ev 0.493

PM7_COSMO_Area_square_ang 628.34

PM7_COSMO_Volue_cubic_ang 841.54

PM7_Electron_Affinity_ev -0.493

PM7_Ionization_Energy_ev 10.118

PM7_Energy_Gap_ev 10.611

PM7_Global_Hardness_ev 5.3055

PM7_Global_Softness_ev 0.18848364904344547

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.326375

PM7_Electrophilicity_ev 2.18265538120818

OPENEYE_Name 2-[[(3~{R})-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid

SMILES C(=O)(CC(CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)NCC(=O)O

Canonical_SMILES CC(CCCCCCCCCCC[C@@H](OC(=O)CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)O)C

InChI 1/C34H65NO5/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(36)35-28-33(37)38)40-34(39)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-31H,5-28H2,1-4H3,(H,35,36)(H,37,38)/f/h35,37H

InChI_3D 1S/C34H65NO5/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(36)35-28-33(37)38)40-34(39)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-31H,5-28H2,1-4H3,(H,35,36)(H,37,38)/t31-/m1/s1

AuxInfo 1/1/N:6,7,4,5,16,15,18,17,19,14,21,20,22,13,24,23,25,12,27,26,28,11,30,29,31,9,8,10,33,32,34,1,3,2,35,36,38,39,37,40/E:(1,2)(3,4)(37,38)/F:6,7,4,5,16,15,18,17,19,14,21,20,22,13,24,23,25,12,27,26,28,11,30,29,31,9,8,10,33,32,34,1,3,2,35,36,39,38,37,40/E:(1,2)(3,4)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s9;s11;s12;s13;s14;;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s4s5s29;s6s7s30;s8s31;s1s10;d1;d2;d3;s3;s2s34;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s33;s34;s35;s39;/rC:;-1.134,-2.2321,0;.5,2.5981,0;-8,-12.1244,0;-7.634,-13.4904,0;10.2583,-8.2321,0;11.6244,-7.866,0;-.5,-.866,0;-1.634,-3.0981,0;0,1.7321,0;-2.134,-3.9641,0;-2.634,-4.8301,0;-3.134,-5.6962,0;-3.634,-6.5622,0;-4.134,-7.4282,0;5.5622,-4.366,0;-4.634,-8.2942,0;6.4282,-4.866,0;4.6962,-3.866,0;-5.134,-9.1603,0;7.2942,-5.366,0;3.8301,-3.366,0;-5.634,-10.0263,0;8.1603,-5.866,0;2.9641,-2.866,0;-6.134,-10.8923,0;9.0263,-6.366,0;2.0981,-2.366,0;-6.634,-11.7583,0;9.8923,-6.866,0;1.2321,-1.866,0;-7.134,-12.6244,0;10.7583,-7.366,0;.366,-1.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;1.5,2.5981,0;0,3.4641,0;-.134,-2.2321,0;-7.75,-11.6913,0;-8.25,-12.5574,0;-8.433,-11.8744,0;-8.067,-13.2404,0;-7.201,-13.7404,0;-7.884,-13.9234,0;9.8253,-7.9821,0;10.6913,-8.4821,0;10.0083,-8.6651,0;11.3744,-8.299,0;11.8744,-7.433,0;12.0574,-8.116,0;-.933,-.616,0;-.75,-1.299,0;-2.067,-2.8481,0;-1.201,-3.3481,0;.433,1.4821,0;-.433,1.9821,0;-1.701,-4.2141,0;-2.567,-3.7141,0;-2.201,-5.0801,0;-3.067,-4.5801,0;-2.701,-5.9462,0;-3.567,-5.4462,0;-4.067,-6.3122,0;-3.201,-6.8122,0;-4.567,-7.1782,0;-3.701,-7.6782,0;5.3122,-4.799,0;5.8122,-3.933,0;-5.067,-8.0442,0;-4.201,-8.5442,0;6.1782,-5.299,0;6.6782,-4.433,0;4.9462,-3.433,0;4.4462,-4.299,0;-5.567,-8.9103,0;-4.701,-9.4103,0;7.0442,-5.799,0;7.5442,-4.933,0;4.0801,-2.933,0;3.5801,-3.799,0;-6.067,-9.7763,0;-5.201,-10.2763,0;7.9103,-6.299,0;8.4103,-5.433,0;3.2141,-2.433,0;2.7141,-3.299,0;-6.567,-10.6423,0;-5.701,-11.1423,0;8.7763,-6.799,0;9.2763,-5.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-7.067,-11.5083,0;-6.201,-12.0083,0;9.6423,-7.299,0;10.1423,-6.433,0;1.4821,-1.433,0;.9821,-2.299,0;-6.701,-12.8744,0;11.0083,-6.933,0;.616,-.933,0;-1,.866,0;.25,3.8971,0;

Duplicates ChEBI187541

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187541.sdf

Formula	C₃₄H₆₅NO₅
MW	567.89
InChIKey	OYOGBQCTBJMFBW-YESWCKIVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	32
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	10.95
logP	9.7742
PSA	92.7
MR	171.611
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.8216
PM7_Total_Energy_ev	-6721.15192
PM7_Electronic_Energy_ev	-74485.42474
PM7_Dipole_Debye	1.65842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.118
PM7_LUMO_Energy_ev	0.493
PM7_COSMO_Area_square_ang	628.34
PM7_COSMO_Volue_cubic_ang	841.54
PM7_Electron_Affinity_ev	-0.493
PM7_Ionization_Energy_ev	10.118
PM7_Energy_Gap_ev	10.611
PM7_Global_Hardness_ev	5.3055
PM7_Global_Softness_ev	0.18848364904344547
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.326375
PM7_Electrophilicity_ev	2.18265538120818
OPENEYE_Name	2-[[(3~{R})-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid
SMILES	C(=O)(CC(CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)NCC(=O)O
Canonical_SMILES	CC(CCCCCCCCCCC[C@@H](OC(=O)CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)O)C
InChI	1/C34H65NO5/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(36)35-28-33(37)38)40-34(39)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-31H,5-28H2,1-4H3,(H,35,36)(H,37,38)/f/h35,37H
InChI_3D	1S/C34H65NO5/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(36)35-28-33(37)38)40-34(39)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-31H,5-28H2,1-4H3,(H,35,36)(H,37,38)/t31-/m1/s1
AuxInfo	1/1/N:6,7,4,5,16,15,18,17,19,14,21,20,22,13,24,23,25,12,27,26,28,11,30,29,31,9,8,10,33,32,34,1,3,2,35,36,38,39,37,40/E:(1,2)(3,4)(37,38)/F:6,7,4,5,16,15,18,17,19,14,21,20,22,13,24,23,25,12,27,26,28,11,30,29,31,9,8,10,33,32,34,1,3,2,35,36,39,38,37,40/E:(1,2)(3,4)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s9;s11;s12;s13;s14;;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s4s5s29;s6s7s30;s8s31;s1s10;d1;d2;d3;s3;s2s34;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s33;s34;s35;s39;/rC:;-1.134,-2.2321,0;.5,2.5981,0;-8,-12.1244,0;-7.634,-13.4904,0;10.2583,-8.2321,0;11.6244,-7.866,0;-.5,-.866,0;-1.634,-3.0981,0;0,1.7321,0;-2.134,-3.9641,0;-2.634,-4.8301,0;-3.134,-5.6962,0;-3.634,-6.5622,0;-4.134,-7.4282,0;5.5622,-4.366,0;-4.634,-8.2942,0;6.4282,-4.866,0;4.6962,-3.866,0;-5.134,-9.1603,0;7.2942,-5.366,0;3.8301,-3.366,0;-5.634,-10.0263,0;8.1603,-5.866,0;2.9641,-2.866,0;-6.134,-10.8923,0;9.0263,-6.366,0;2.0981,-2.366,0;-6.634,-11.7583,0;9.8923,-6.866,0;1.2321,-1.866,0;-7.134,-12.6244,0;10.7583,-7.366,0;.366,-1.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;1.5,2.5981,0;0,3.4641,0;-.134,-2.2321,0;-7.75,-11.6913,0;-8.25,-12.5574,0;-8.433,-11.8744,0;-8.067,-13.2404,0;-7.201,-13.7404,0;-7.884,-13.9234,0;9.8253,-7.9821,0;10.6913,-8.4821,0;10.0083,-8.6651,0;11.3744,-8.299,0;11.8744,-7.433,0;12.0574,-8.116,0;-.933,-.616,0;-.75,-1.299,0;-2.067,-2.8481,0;-1.201,-3.3481,0;.433,1.4821,0;-.433,1.9821,0;-1.701,-4.2141,0;-2.567,-3.7141,0;-2.201,-5.0801,0;-3.067,-4.5801,0;-2.701,-5.9462,0;-3.567,-5.4462,0;-4.067,-6.3122,0;-3.201,-6.8122,0;-4.567,-7.1782,0;-3.701,-7.6782,0;5.3122,-4.799,0;5.8122,-3.933,0;-5.067,-8.0442,0;-4.201,-8.5442,0;6.1782,-5.299,0;6.6782,-4.433,0;4.9462,-3.433,0;4.4462,-4.299,0;-5.567,-8.9103,0;-4.701,-9.4103,0;7.0442,-5.799,0;7.5442,-4.933,0;4.0801,-2.933,0;3.5801,-3.799,0;-6.067,-9.7763,0;-5.201,-10.2763,0;7.9103,-6.299,0;8.4103,-5.433,0;3.2141,-2.433,0;2.7141,-3.299,0;-6.567,-10.6423,0;-5.701,-11.1423,0;8.7763,-6.799,0;9.2763,-5.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-7.067,-11.5083,0;-6.201,-12.0083,0;9.6423,-7.299,0;10.1423,-6.433,0;1.4821,-1.433,0;.9821,-2.299,0;-6.701,-12.8744,0;11.0083,-6.933,0;.616,-.933,0;-1,.866,0;.25,3.8971,0;
Duplicates	ChEBI187541
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187541.sdf