CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187305_s0 (101737)

Formula C₃₈H₇₁NO₄

MW 605.98

InChIKey NABQFRSEPFCNMQ-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 36

Unbranched_Chain 20

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 11.46

logP 10.0371

PSA 89.79

MR 189.845

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.59556

PM7_Total_Energy_ev -6995.89326

PM7_Electronic_Energy_ev -82497.15654

PM7_Dipole_Debye 6.85144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 678.16

PM7_COSMO_Volue_cubic_ang 915.58

PM7_Electron_Affinity_ev 0.101

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 2.387865716941923

OPENEYE_Name (~{Z},2~{S})-2-hydroxy-~{N}-[(1~{S},2~{S},3~{E},5~{E})-2-hydroxy-1-(hydroxymethyl)pentadeca-3,5-dienyl]docos-13-enamide

SMILES C(=CCCCCCCCCC)C=CC(C(CO)NC(=O)C(CCCCCCCCCCC=CCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCC/C=C/C=C/[C@@H]([C@@H](NC(=O)[C@H](CCCCCCCCCC/C=CCCCCCCCC)O)CO)O

InChI 1/C38H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,26,28,30,32,35-37,40-42H,3-15,18-25,27,29,31,33-34H2,1-2H3,(H,39,43)/f/h39H

InChI_3D 1S/C38H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,26,28,30,32,35-37,40-42H,3-15,18-25,27,29,31,33-34H2,1-2H3,(H,39,43)/b17-16-,28-26+,32-30+/t35-,36-,37-/m0/s1

AuxInfo 1/1/N:8,9,13,14,18,19,23,24,26,28,21,25,16,20,11,5,6,12,17,22,27,15,29,10,30,3,31,1,32,2,33,4,34,35,38,36,37,7,39,41,42,43,40/F:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s3;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22;s24s25;s27;s29;s30;s31;s32;s33;;s4;s7s34;s35s36;s7s38;d7;s35;s36;s37;s1;s2;s3;s4;s5;s6;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s41;s42;s43;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-13.1244,3.5359,0;-13.1244,2.5359,0;-2.7321,-3.4641,0;-6.1962,7.5359,0;4,8.6603,0;0,1.7321,0;-12.2583,4.0359,0;-12.2583,2.0359,0;-7.0622,7.0359,0;3.5,7.7942,0;.5,2.5981,0;-11.3923,4.5359,0;-11.3923,1.5359,0;-7.9282,6.5359,0;3,6.9282,0;1,3.4641,0;-10.5263,5.0359,0;-10.5263,1.0359,0;-8.7942,6.0359,0;2.5,6.0622,0;1.5,4.3301,0;-9.6603,5.5359,0;-9.6603,.5359,0;2,5.1962,0;-8.7942,.0359,0;-7.9282,-.4641,0;-7.0622,-.9641,0;-6.1962,-1.4641,0;-5.3301,-1.9641,0;-4.4641,-2.4641,0;-1.5,-4.3301,0;-.5,-2.5981,0;-3.5981,-2.9641,0;-1,-3.4641,0;-1.866,-2.9641,0;-2.7321,-4.4641,0;-2,-5.1962,0;.366,-3.0981,0;-4.0981,-3.8301,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-13.5574,3.7859,0;-13.5574,2.2859,0;-5.9462,7.1029,0;-6.4462,7.9689,0;-5.7631,7.7859,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.433,1.9821,0;.433,1.4821,0;-12.0083,3.6029,0;-12.5083,4.4689,0;-12.0083,2.4689,0;-12.5083,1.6029,0;-7.3122,7.4689,0;-6.8122,6.6029,0;3.933,7.5442,0;3.067,8.0442,0;.067,2.8481,0;.933,2.3481,0;-11.1423,4.1029,0;-11.6423,4.9689,0;-11.1423,1.9689,0;-11.6423,1.1029,0;-8.1782,6.9689,0;-7.6782,6.1029,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;-10.2763,4.6029,0;-10.7763,5.4689,0;-10.2763,1.4689,0;-10.7763,.6029,0;-9.0442,6.4689,0;-8.5442,5.6029,0;2.933,5.8122,0;2.067,6.3122,0;1.067,4.5801,0;1.933,4.0801,0;-9.4103,5.1029,0;-9.9103,5.9689,0;-9.4103,.9689,0;-9.9103,.1029,0;2.433,4.9462,0;1.567,5.4462,0;-8.5442,.4689,0;-9.0442,-.3971,0;-7.6782,-.0311,0;-8.1782,-.8971,0;-6.8122,-.5311,0;-7.3122,-1.3971,0;-5.9462,-1.0311,0;-6.4462,-1.8971,0;-5.0801,-1.5311,0;-5.5801,-2.3971,0;-4.2141,-2.0311,0;-4.7141,-2.8971,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.933,-2.3481,0;-3.3481,-2.5311,0;-.567,-3.7141,0;-1.866,-2.4641,0;-1.75,-5.6292,0;.799,-2.8481,0;-3.8481,-4.2631,0;

Duplicates ChEBI187305_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187305_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187305_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187305_s0.sdf

Formula	C₃₈H₇₁NO₄
MW	605.98
InChIKey	NABQFRSEPFCNMQ-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	36
Unbranched_Chain	20
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	11.46
logP	10.0371
PSA	89.79
MR	189.845
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.59556
PM7_Total_Energy_ev	-6995.89326
PM7_Electronic_Energy_ev	-82497.15654
PM7_Dipole_Debye	6.85144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	678.16
PM7_COSMO_Volue_cubic_ang	915.58
PM7_Electron_Affinity_ev	0.101
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	2.387865716941923
OPENEYE_Name	(~{Z},2~{S})-2-hydroxy-~{N}-[(1~{S},2~{S},3~{E},5~{E})-2-hydroxy-1-(hydroxymethyl)pentadeca-3,5-dienyl]docos-13-enamide
SMILES	C(=CCCCCCCCCC)C=CC(C(CO)NC(=O)C(CCCCCCCCCCC=CCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCC/C=C/C=C/[C@@H]([C@@H](NC(=O)[C@H](CCCCCCCCCC/C=CCCCCCCCC)O)CO)O
InChI	1/C38H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,26,28,30,32,35-37,40-42H,3-15,18-25,27,29,31,33-34H2,1-2H3,(H,39,43)/f/h39H
InChI_3D	1S/C38H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,26,28,30,32,35-37,40-42H,3-15,18-25,27,29,31,33-34H2,1-2H3,(H,39,43)/b17-16-,28-26+,32-30+/t35-,36-,37-/m0/s1
AuxInfo	1/1/N:8,9,13,14,18,19,23,24,26,28,21,25,16,20,11,5,6,12,17,22,27,15,29,10,30,3,31,1,32,2,33,4,34,35,38,36,37,7,39,41,42,43,40/F:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s3;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22;s24s25;s27;s29;s30;s31;s32;s33;;s4;s7s34;s35s36;s7s38;d7;s35;s36;s37;s1;s2;s3;s4;s5;s6;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s41;s42;s43;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-13.1244,3.5359,0;-13.1244,2.5359,0;-2.7321,-3.4641,0;-6.1962,7.5359,0;4,8.6603,0;0,1.7321,0;-12.2583,4.0359,0;-12.2583,2.0359,0;-7.0622,7.0359,0;3.5,7.7942,0;.5,2.5981,0;-11.3923,4.5359,0;-11.3923,1.5359,0;-7.9282,6.5359,0;3,6.9282,0;1,3.4641,0;-10.5263,5.0359,0;-10.5263,1.0359,0;-8.7942,6.0359,0;2.5,6.0622,0;1.5,4.3301,0;-9.6603,5.5359,0;-9.6603,.5359,0;2,5.1962,0;-8.7942,.0359,0;-7.9282,-.4641,0;-7.0622,-.9641,0;-6.1962,-1.4641,0;-5.3301,-1.9641,0;-4.4641,-2.4641,0;-1.5,-4.3301,0;-.5,-2.5981,0;-3.5981,-2.9641,0;-1,-3.4641,0;-1.866,-2.9641,0;-2.7321,-4.4641,0;-2,-5.1962,0;.366,-3.0981,0;-4.0981,-3.8301,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-13.5574,3.7859,0;-13.5574,2.2859,0;-5.9462,7.1029,0;-6.4462,7.9689,0;-5.7631,7.7859,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.433,1.9821,0;.433,1.4821,0;-12.0083,3.6029,0;-12.5083,4.4689,0;-12.0083,2.4689,0;-12.5083,1.6029,0;-7.3122,7.4689,0;-6.8122,6.6029,0;3.933,7.5442,0;3.067,8.0442,0;.067,2.8481,0;.933,2.3481,0;-11.1423,4.1029,0;-11.6423,4.9689,0;-11.1423,1.9689,0;-11.6423,1.1029,0;-8.1782,6.9689,0;-7.6782,6.1029,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;-10.2763,4.6029,0;-10.7763,5.4689,0;-10.2763,1.4689,0;-10.7763,.6029,0;-9.0442,6.4689,0;-8.5442,5.6029,0;2.933,5.8122,0;2.067,6.3122,0;1.067,4.5801,0;1.933,4.0801,0;-9.4103,5.1029,0;-9.9103,5.9689,0;-9.4103,.9689,0;-9.9103,.1029,0;2.433,4.9462,0;1.567,5.4462,0;-8.5442,.4689,0;-9.0442,-.3971,0;-7.6782,-.0311,0;-8.1782,-.8971,0;-6.8122,-.5311,0;-7.3122,-1.3971,0;-5.9462,-1.0311,0;-6.4462,-1.8971,0;-5.0801,-1.5311,0;-5.5801,-2.3971,0;-4.2141,-2.0311,0;-4.7141,-2.8971,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.933,-2.3481,0;-3.3481,-2.5311,0;-.567,-3.7141,0;-1.866,-2.4641,0;-1.75,-5.6292,0;.799,-2.8481,0;-3.8481,-4.2631,0;
Duplicates	ChEBI187305_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187305_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187305_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187305_s0.sdf