CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16622_m2_p7 (13050)

Formula C₁₈H₃₈N

MW 268.5

InChIKey QGLWBTPVKHMVHM-AUVXFQSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.8

logP 5.2658

PSA 27.64

MR 92.1311

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.91845

PM7_Total_Energy_ev -2904.86166

PM7_Electronic_Energy_ev -23028.48553

PM7_Dipole_Debye 32.7225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.09

PM7_LUMO_Energy_ev -4.008

PM7_COSMO_Area_square_ang 392.56

PM7_COSMO_Volue_cubic_ang 424.37

PM7_Electron_Affinity_ev 4.008

PM7_Ionization_Energy_ev 11.09

PM7_Energy_Gap_ev 7.082

PM7_Global_Hardness_ev 3.541

PM7_Global_Softness_ev 0.2824060999717594

PM7_Chemical_Potential_ev -7.549

PM7_Electronigativity_ev 7.549

PM7_Back_Donation_Energy_ev -0.88525

PM7_Electrophilicity_ev 8.04679483196837

OPENEYE_Name [(~{Z})-octadec-9-enyl]ammonium

SMILES C(=CCCCCCCCC[NH3+])CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC[NH3+]

InChI 1/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/p+1/fC18H38N/h19H/q+1

InChI_3D 1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/p+1/b10-9-

AuxInfo 1/1/N:3,6,9,12,13,10,7,4,1,2,5,8,11,14,15,16,17,18,19/F:m/rA:57nCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s12;s11;s14;s15;s16;s17;s18;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;s17;s18;s18;s19;s19;s19;/rC:;-.5,-.866,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;

Duplicates DB16622_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16622_m2_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16622_m2_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16622_m2_p7.sdf

Formula	C₁₈H₃₈N
MW	268.5
InChIKey	QGLWBTPVKHMVHM-AUVXFQSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.8
logP	5.2658
PSA	27.64
MR	92.1311
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.91845
PM7_Total_Energy_ev	-2904.86166
PM7_Electronic_Energy_ev	-23028.48553
PM7_Dipole_Debye	32.7225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.09
PM7_LUMO_Energy_ev	-4.008
PM7_COSMO_Area_square_ang	392.56
PM7_COSMO_Volue_cubic_ang	424.37
PM7_Electron_Affinity_ev	4.008
PM7_Ionization_Energy_ev	11.09
PM7_Energy_Gap_ev	7.082
PM7_Global_Hardness_ev	3.541
PM7_Global_Softness_ev	0.2824060999717594
PM7_Chemical_Potential_ev	-7.549
PM7_Electronigativity_ev	7.549
PM7_Back_Donation_Energy_ev	-0.88525
PM7_Electrophilicity_ev	8.04679483196837
OPENEYE_Name	[(~{Z})-octadec-9-enyl]ammonium
SMILES	C(=CCCCCCCCC[NH3+])CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC[NH3+]
InChI	1/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/p+1/fC18H38N/h19H/q+1
InChI_3D	1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/p+1/b10-9-
AuxInfo	1/1/N:3,6,9,12,13,10,7,4,1,2,5,8,11,14,15,16,17,18,19/F:m/rA:57nCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s12;s11;s14;s15;s16;s17;s18;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;s17;s18;s18;s19;s19;s19;/rC:;-.5,-.866,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;
Duplicates	DB16622_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16622_m2_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16622_m2_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16622_m2_p7.sdf