CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16622_m2_p0 (13049)

Formula C₁₈H₃₇N

MW 267.5

InChIKey QGLWBTPVKHMVHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.8

logP 6.6829

PSA 26.02

MR 90.8734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.02019

PM7_Total_Energy_ev -2897.95563

PM7_Electronic_Energy_ev -22652.50656

PM7_Dipole_Debye 2.26418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev 1.206

PM7_COSMO_Area_square_ang 390.64

PM7_COSMO_Volue_cubic_ang 421.91

PM7_Electron_Affinity_ev -1.206

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 10.717

PM7_Global_Hardness_ev 5.3585

PM7_Global_Softness_ev 0.1866193897545955

PM7_Chemical_Potential_ev -4.1525

PM7_Electronigativity_ev 4.1525

PM7_Back_Donation_Energy_ev -1.339625

PM7_Electrophilicity_ev 1.6089629793785574

OPENEYE_Name (~{Z})-octadec-9-en-1-amine

SMILES C(=CCCCCCCCCN)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCN

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

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/b10-9-

AuxInfo 1/0/N:3,6,9,12,13,10,7,4,1,2,5,8,11,14,15,16,17,18,19/rA:56nCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.5,-.866,0;-4,6.9282,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-2,3.4641,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,-.866,0;-7.5,-.866,0;-8.5,-.866,0;-9.5,-.866,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-8.5,-.366,0;-8.5,-1.366,0;-9.75,-.433,0;-9.75,-1.299,0;

Duplicates DB16622_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16622_m2_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16622_m2_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16622_m2_p0.sdf

Formula	C₁₈H₃₇N
MW	267.5
InChIKey	QGLWBTPVKHMVHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.8
logP	6.6829
PSA	26.02
MR	90.8734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.02019
PM7_Total_Energy_ev	-2897.95563
PM7_Electronic_Energy_ev	-22652.50656
PM7_Dipole_Debye	2.26418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	1.206
PM7_COSMO_Area_square_ang	390.64
PM7_COSMO_Volue_cubic_ang	421.91
PM7_Electron_Affinity_ev	-1.206
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	10.717
PM7_Global_Hardness_ev	5.3585
PM7_Global_Softness_ev	0.1866193897545955
PM7_Chemical_Potential_ev	-4.1525
PM7_Electronigativity_ev	4.1525
PM7_Back_Donation_Energy_ev	-1.339625
PM7_Electrophilicity_ev	1.6089629793785574
OPENEYE_Name	(~{Z})-octadec-9-en-1-amine
SMILES	C(=CCCCCCCCCN)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCN
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
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/b10-9-
AuxInfo	1/0/N:3,6,9,12,13,10,7,4,1,2,5,8,11,14,15,16,17,18,19/rA:56nCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.5,-.866,0;-4,6.9282,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-2,3.4641,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,-.866,0;-7.5,-.866,0;-8.5,-.866,0;-9.5,-.866,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-8.5,-.366,0;-8.5,-1.366,0;-9.75,-.433,0;-9.75,-1.299,0;
Duplicates	DB16622_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16622_m2_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16622_m2_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16622_m2_p0.sdf