CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14111 (11820)

Formula C₃₆H₇₁NO₄

MW 581.96

InChIKey ATGQXSBKTQANOH-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 36

Unbranched_Chain 17

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 11.53

logP 9.7049

PSA 89.79

MR 181.179

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.76316

PM7_Total_Energy_ev -6751.40444

PM7_Electronic_Energy_ev -80762.55947

PM7_Dipole_Debye 2.57471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev 1.214

PM7_COSMO_Area_square_ang 631.33

PM7_COSMO_Volue_cubic_ang 892.02

PM7_Electron_Affinity_ev -1.214

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 10.705

PM7_Global_Hardness_ev 5.3525

PM7_Global_Softness_ev 0.18682858477347034

PM7_Chemical_Potential_ev -4.1385

PM7_Electronigativity_ev 4.1385

PM7_Back_Donation_Energy_ev -1.338125

PM7_Electrophilicity_ev 1.5999236104624008

OPENEYE_Name (~{Z})-~{N}-[(1~{S},2~{S},3~{R})-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl]octadec-9-enamide

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O

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

InChI 1/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)/f/h37H

InChI_3D 1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)/b18-17-/t33-,34+,36-/m0/s1

AuxInfo 1/1/N:4,5,9,10,14,15,19,20,22,23,17,24,12,25,7,26,2,1,6,27,11,28,16,29,21,30,18,31,13,32,8,33,34,35,3,36,37,39,40,38,41/F:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;;s33;s32;s34s35;s3s34;d3;s33;s35;s36;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;s33;s34;s35;s36;s37;s39;s40;s41;/rC:;-.5,-.866,0;4.1962,4.7321,0;-8.5,-.866,0;19.7846,12.732,0;-.5,.866,0;-1.5,-.866,0;3.3301,4.2321,0;-7.5,-.866,0;18.9186,12.232,0;-1,1.7321,0;-2.5,-.866,0;2.4641,3.7321,0;-6.5,-.866,0;18.0526,11.732,0;-.134,2.2321,0;-3.5,-.866,0;1.5981,3.2321,0;-5.5,-.866,0;17.1865,11.232,0;.7321,2.7321,0;-4.5,-.866,0;16.3205,10.732,0;15.4545,10.232,0;14.5885,9.732,0;13.7224,9.2321,0;12.8564,8.7321,0;11.9904,8.2321,0;11.1244,7.7321,0;10.2583,7.2321,0;9.3923,6.7321,0;8.5263,6.2321,0;5.4282,5.5981,0;5.9282,4.7321,0;7.6603,5.7321,0;6.7942,5.2321,0;5.0622,4.2321,0;4.1962,5.7321,0;4.9282,6.4641,0;7.1603,6.5981,0;7.2942,4.366,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;20.0346,12.299,0;19.5346,13.1651,0;20.2176,12.982,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;3.0801,4.6651,0;3.5801,3.799,0;-7.5,-.366,0;-7.5,-1.366,0;18.6686,12.6651,0;19.1686,11.799,0;-1.433,1.4821,0;-1.25,2.1651,0;-2.5,-1.366,0;-2.5,-.366,0;2.2141,4.1651,0;2.7141,3.299,0;-6.5,-.366,0;-6.5,-1.366,0;17.8026,12.1651,0;18.3026,11.299,0;.116,1.799,0;-.384,2.6651,0;-3.5,-1.366,0;-3.5,-.366,0;1.3481,3.6651,0;1.8481,2.799,0;-5.5,-.366,0;-5.5,-1.366,0;16.9365,11.6651,0;17.4365,10.799,0;.9821,2.299,0;.4821,3.1651,0;-4.5,-1.366,0;-4.5,-.366,0;16.0705,11.1651,0;16.5705,10.299,0;15.2045,10.6651,0;15.7045,9.799,0;14.3385,10.1651,0;14.8385,9.299,0;13.4724,9.6651,0;13.9724,8.799,0;12.6064,9.1651,0;13.1064,8.299,0;11.7404,8.6651,0;12.2404,7.799,0;10.8744,8.1651,0;11.3744,7.299,0;10.0083,7.6651,0;10.5083,6.799,0;9.1423,7.1651,0;9.6423,6.299,0;8.2763,6.6651,0;8.7763,5.799,0;5.8612,5.8481,0;4.9952,5.3481,0;6.1782,4.299,0;7.9103,5.299,0;6.5442,5.6651,0;5.0622,3.7321,0;5.1782,6.8971,0;7.4103,7.0311,0;7.0442,3.933,0;

Duplicates DB14111

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14111.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14111.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14111.sdf

Formula	C₃₆H₇₁NO₄
MW	581.96
InChIKey	ATGQXSBKTQANOH-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	36
Unbranched_Chain	17
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	11.53
logP	9.7049
PSA	89.79
MR	181.179
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.76316
PM7_Total_Energy_ev	-6751.40444
PM7_Electronic_Energy_ev	-80762.55947
PM7_Dipole_Debye	2.57471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	1.214
PM7_COSMO_Area_square_ang	631.33
PM7_COSMO_Volue_cubic_ang	892.02
PM7_Electron_Affinity_ev	-1.214
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	10.705
PM7_Global_Hardness_ev	5.3525
PM7_Global_Softness_ev	0.18682858477347034
PM7_Chemical_Potential_ev	-4.1385
PM7_Electronigativity_ev	4.1385
PM7_Back_Donation_Energy_ev	-1.338125
PM7_Electrophilicity_ev	1.5999236104624008
OPENEYE_Name	(~{Z})-~{N}-[(1~{S},2~{S},3~{R})-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl]octadec-9-enamide
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)CCCCCCC/C=CCCCCCCCC)CO)O)O
InChI	1/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)/f/h37H
InChI_3D	1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)/b18-17-/t33-,34+,36-/m0/s1
AuxInfo	1/1/N:4,5,9,10,14,15,19,20,22,23,17,24,12,25,7,26,2,1,6,27,11,28,16,29,21,30,18,31,13,32,8,33,34,35,3,36,37,39,40,38,41/F:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;;s33;s32;s34s35;s3s34;d3;s33;s35;s36;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;s33;s34;s35;s36;s37;s39;s40;s41;/rC:;-.5,-.866,0;4.1962,4.7321,0;-8.5,-.866,0;19.7846,12.732,0;-.5,.866,0;-1.5,-.866,0;3.3301,4.2321,0;-7.5,-.866,0;18.9186,12.232,0;-1,1.7321,0;-2.5,-.866,0;2.4641,3.7321,0;-6.5,-.866,0;18.0526,11.732,0;-.134,2.2321,0;-3.5,-.866,0;1.5981,3.2321,0;-5.5,-.866,0;17.1865,11.232,0;.7321,2.7321,0;-4.5,-.866,0;16.3205,10.732,0;15.4545,10.232,0;14.5885,9.732,0;13.7224,9.2321,0;12.8564,8.7321,0;11.9904,8.2321,0;11.1244,7.7321,0;10.2583,7.2321,0;9.3923,6.7321,0;8.5263,6.2321,0;5.4282,5.5981,0;5.9282,4.7321,0;7.6603,5.7321,0;6.7942,5.2321,0;5.0622,4.2321,0;4.1962,5.7321,0;4.9282,6.4641,0;7.1603,6.5981,0;7.2942,4.366,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;20.0346,12.299,0;19.5346,13.1651,0;20.2176,12.982,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;3.0801,4.6651,0;3.5801,3.799,0;-7.5,-.366,0;-7.5,-1.366,0;18.6686,12.6651,0;19.1686,11.799,0;-1.433,1.4821,0;-1.25,2.1651,0;-2.5,-1.366,0;-2.5,-.366,0;2.2141,4.1651,0;2.7141,3.299,0;-6.5,-.366,0;-6.5,-1.366,0;17.8026,12.1651,0;18.3026,11.299,0;.116,1.799,0;-.384,2.6651,0;-3.5,-1.366,0;-3.5,-.366,0;1.3481,3.6651,0;1.8481,2.799,0;-5.5,-.366,0;-5.5,-1.366,0;16.9365,11.6651,0;17.4365,10.799,0;.9821,2.299,0;.4821,3.1651,0;-4.5,-1.366,0;-4.5,-.366,0;16.0705,11.1651,0;16.5705,10.299,0;15.2045,10.6651,0;15.7045,9.799,0;14.3385,10.1651,0;14.8385,9.299,0;13.4724,9.6651,0;13.9724,8.799,0;12.6064,9.1651,0;13.1064,8.299,0;11.7404,8.6651,0;12.2404,7.799,0;10.8744,8.1651,0;11.3744,7.299,0;10.0083,7.6651,0;10.5083,6.799,0;9.1423,7.1651,0;9.6423,6.299,0;8.2763,6.6651,0;8.7763,5.799,0;5.8612,5.8481,0;4.9952,5.3481,0;6.1782,4.299,0;7.9103,5.299,0;6.5442,5.6651,0;5.0622,3.7321,0;5.1782,6.8971,0;7.4103,7.0311,0;7.0442,3.933,0;
Duplicates	DB14111
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14111.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14111.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14111.sdf