CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34863 (11304)

Formula C₃₂H₆₃NO₃

MW 509.85

InChIKey ZKRPGPZHULJLKJ-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 98

Rotat_Bonds 31

Unbranched_Chain 15

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 10.75

logP 9.1737

PSA 69.56

MR 160.789

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.65578

PM7_Total_Energy_ev -5856.21141

PM7_Electronic_Energy_ev -62262.21902

PM7_Dipole_Debye 7.2401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev 0.492

PM7_COSMO_Area_square_ang 605.31

PM7_COSMO_Volue_cubic_ang 767.49

PM7_Electron_Affinity_ev -0.492

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 9.846

PM7_Global_Hardness_ev 4.923

PM7_Global_Softness_ev 0.20312817387771684

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -1.23075

PM7_Electrophilicity_ev 1.9940850091407678

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

SMILES C(=CC(C(CO)NC(=O)CCCCCCCCCCCCC)O)CCCCCCCCCCCCC

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

InChI 1/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/f/h33H

InChI_3D 1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1

AuxInfo 1/1/N:4,5,8,9,12,13,16,17,20,21,24,25,28,29,26,22,27,18,14,23,10,19,6,15,1,11,2,7,30,32,31,3,33,35,36,34/F:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25s27;;s2;s30s31;s3s32;d3;s30;s31;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;s32;s33;s35;s36;/rC:;-.5,-.866,0;-.366,-4.0981,0;-6.5,11.2583,0;-11.6244,-10.5981,0;-.5,.866,0;-1.2321,-4.5981,0;-6,10.3923,0;-10.7583,-10.0981,0;-1,1.7321,0;-2.0981,-5.0981,0;-5.5,9.5263,0;-9.8923,-9.5981,0;-1.5,2.5981,0;-2.9641,-5.5981,0;-5,8.6603,0;-9.0263,-9.0981,0;-2,3.4641,0;-3.8301,-6.0981,0;-4.5,7.7942,0;-8.1603,-8.5981,0;-2.5,4.3301,0;-4.6962,-6.5981,0;-4,6.9282,0;-7.2942,-8.0981,0;-3,5.1962,0;-5.5622,-7.0981,0;-3.5,6.0622,0;-6.4282,-7.5981,0;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;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-11.3744,-11.0311,0;-11.8744,-10.1651,0;-12.0574,-10.8481,0;-.067,1.116,0;-.933,.616,0;-.9821,-5.0311,0;-1.4821,-4.1651,0;-6.433,10.1423,0;-5.567,10.6423,0;-11.0083,-9.6651,0;-10.5083,-10.5311,0;-.567,1.9821,0;-1.433,1.4821,0;-1.8481,-5.5311,0;-2.3481,-4.6651,0;-5.933,9.2763,0;-5.067,9.7763,0;-10.1423,-9.1651,0;-9.6423,-10.0311,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.7141,-6.0311,0;-3.2141,-5.1651,0;-5.433,8.4103,0;-4.567,8.9103,0;-9.2763,-8.6651,0;-8.7763,-9.5311,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.5801,-6.5311,0;-4.0801,-5.6651,0;-4.933,7.5442,0;-4.067,8.0442,0;-8.4103,-8.1651,0;-7.9103,-9.0311,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.4462,-7.0311,0;-4.9462,-6.1651,0;-4.433,6.6782,0;-3.567,7.1782,0;-7.5442,-7.6651,0;-7.0442,-8.5311,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.3122,-7.5311,0;-5.8122,-6.6651,0;-3.933,5.8122,0;-3.067,6.3122,0;-6.6782,-7.1651,0;-6.1782,-8.0311,0;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 ChEBI34863;ChEBI72957

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34863.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34863.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34863.sdf

Formula	C₃₂H₆₃NO₃
MW	509.85
InChIKey	ZKRPGPZHULJLKJ-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	98
Rotat_Bonds	31
Unbranched_Chain	15
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	10.75
logP	9.1737
PSA	69.56
MR	160.789
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.65578
PM7_Total_Energy_ev	-5856.21141
PM7_Electronic_Energy_ev	-62262.21902
PM7_Dipole_Debye	7.2401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	0.492
PM7_COSMO_Area_square_ang	605.31
PM7_COSMO_Volue_cubic_ang	767.49
PM7_Electron_Affinity_ev	-0.492
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	9.846
PM7_Global_Hardness_ev	4.923
PM7_Global_Softness_ev	0.20312817387771684
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-1.23075
PM7_Electrophilicity_ev	1.9940850091407678
OPENEYE_Name	~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]tetradecanamide
SMILES	C(=CC(C(CO)NC(=O)CCCCCCCCCCCCC)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCC)CO)O
InChI	1/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/f/h33H
InChI_3D	1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1
AuxInfo	1/1/N:4,5,8,9,12,13,16,17,20,21,24,25,28,29,26,22,27,18,14,23,10,19,6,15,1,11,2,7,30,32,31,3,33,35,36,34/F:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25s27;;s2;s30s31;s3s32;d3;s30;s31;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;s32;s33;s35;s36;/rC:;-.5,-.866,0;-.366,-4.0981,0;-6.5,11.2583,0;-11.6244,-10.5981,0;-.5,.866,0;-1.2321,-4.5981,0;-6,10.3923,0;-10.7583,-10.0981,0;-1,1.7321,0;-2.0981,-5.0981,0;-5.5,9.5263,0;-9.8923,-9.5981,0;-1.5,2.5981,0;-2.9641,-5.5981,0;-5,8.6603,0;-9.0263,-9.0981,0;-2,3.4641,0;-3.8301,-6.0981,0;-4.5,7.7942,0;-8.1603,-8.5981,0;-2.5,4.3301,0;-4.6962,-6.5981,0;-4,6.9282,0;-7.2942,-8.0981,0;-3,5.1962,0;-5.5622,-7.0981,0;-3.5,6.0622,0;-6.4282,-7.5981,0;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;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-11.3744,-11.0311,0;-11.8744,-10.1651,0;-12.0574,-10.8481,0;-.067,1.116,0;-.933,.616,0;-.9821,-5.0311,0;-1.4821,-4.1651,0;-6.433,10.1423,0;-5.567,10.6423,0;-11.0083,-9.6651,0;-10.5083,-10.5311,0;-.567,1.9821,0;-1.433,1.4821,0;-1.8481,-5.5311,0;-2.3481,-4.6651,0;-5.933,9.2763,0;-5.067,9.7763,0;-10.1423,-9.1651,0;-9.6423,-10.0311,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.7141,-6.0311,0;-3.2141,-5.1651,0;-5.433,8.4103,0;-4.567,8.9103,0;-9.2763,-8.6651,0;-8.7763,-9.5311,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.5801,-6.5311,0;-4.0801,-5.6651,0;-4.933,7.5442,0;-4.067,8.0442,0;-8.4103,-8.1651,0;-7.9103,-9.0311,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.4462,-7.0311,0;-4.9462,-6.1651,0;-4.433,6.6782,0;-3.567,7.1782,0;-7.5442,-7.6651,0;-7.0442,-8.5311,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.3122,-7.5311,0;-5.8122,-6.6651,0;-3.933,5.8122,0;-3.067,6.3122,0;-6.6782,-7.1651,0;-6.1782,-8.0311,0;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	ChEBI34863;ChEBI72957
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34863.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34863.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34863.sdf