CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03203_p7 (3475)

Formula C₁₈H₃₈NO₂

MW 300.5

InChIKey WWUZIQQURGPMPG-QZMCXYAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 3.2074

PSA 68.1

MR 94.4547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.67946

PM7_Total_Energy_ev -3495.8076

PM7_Electronic_Energy_ev -25215.03924

PM7_Dipole_Debye 35.5372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.059

PM7_LUMO_Energy_ev -3.568

PM7_COSMO_Area_square_ang 421.15

PM7_COSMO_Volue_cubic_ang 435.7

PM7_Electron_Affinity_ev 3.568

PM7_Ionization_Energy_ev 12.059

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -7.8135

PM7_Electronigativity_ev 7.8135

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 7.190057973148039

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

SMILES C(=CC(C(CO)[NH3+])O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O

InChI 1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/fC18H38NO2/h19H/q+1

InChI_3D 1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1

AuxInfo 1/1/N:3,5,7,9,11,13,15,14,12,10,8,6,4,1,2,16,18,17,19,20,21/F:m/rA:59cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;;s2;s16s17;s18;s16;s17;s1;s2;s3;s3;s3;s4;s4;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;s18;s19;s19;s20;s21;s19;/rC:;-.5,-.866,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.616,-2.5311,0;1.116,-1.6651,0;1.25,-4.7631,0;-1.299,-1.9821,0;1.799,-1.8481,0;

Duplicates DB03203_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03203_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03203_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03203_p7.sdf

Formula	C₁₈H₃₈NO₂
MW	300.5
InChIKey	WWUZIQQURGPMPG-QZMCXYAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	3.2074
PSA	68.1
MR	94.4547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.67946
PM7_Total_Energy_ev	-3495.8076
PM7_Electronic_Energy_ev	-25215.03924
PM7_Dipole_Debye	35.5372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.059
PM7_LUMO_Energy_ev	-3.568
PM7_COSMO_Area_square_ang	421.15
PM7_COSMO_Volue_cubic_ang	435.7
PM7_Electron_Affinity_ev	3.568
PM7_Ionization_Energy_ev	12.059
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-7.8135
PM7_Electronigativity_ev	7.8135
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	7.190057973148039
OPENEYE_Name	[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]ammonium
SMILES	C(=CC(C(CO)[NH3+])O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O
InChI	1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/fC18H38NO2/h19H/q+1
InChI_3D	1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1
AuxInfo	1/1/N:3,5,7,9,11,13,15,14,12,10,8,6,4,1,2,16,18,17,19,20,21/F:m/rA:59cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;;s2;s16s17;s18;s16;s17;s1;s2;s3;s3;s3;s4;s4;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;s18;s19;s19;s20;s21;s19;/rC:;-.5,-.866,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.616,-2.5311,0;1.116,-1.6651,0;1.25,-4.7631,0;-1.299,-1.9821,0;1.799,-1.8481,0;
Duplicates	DB03203_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03203_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03203_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03203_p7.sdf