CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08453_t0 (8058)

Formula C₁₈H₂₅NO₂

MW 287.4

InChIKey LMBFBUICIQJLPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 4.4482

PSA 43.7

MR 93.1143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.97141

PM7_Total_Energy_ev -3324.25579

PM7_Electronic_Energy_ev -23695.98915

PM7_Dipole_Debye 3.11131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.099

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 355.12

PM7_COSMO_Volue_cubic_ang 381.28

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 8.099

PM7_Energy_Gap_ev 7.07

PM7_Global_Hardness_ev 3.535

PM7_Global_Softness_ev 0.2828854314002829

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -0.88375

PM7_Electrophilicity_ev 2.9462653465346533

OPENEYE_Name 2-nonyl-1-oxido-quinolin-1-ium-4-ol

SMILES c1ccc2c(c1)c(cc([n+]2[O-])CCCCCCCCC)O

Canonical_SMILES CCCCCCCCCC1CC(O)C2C(N1O)CCCC2

InChI 1/C18H25NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h9-10,12-14,20H,2-8,11H2,1H3

InChI_3D 1S/C18H35NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h15-18,20-21H,2-14H2,1H3

AuxInfo 1/0/N:10,12,14,16,18,17,15,13,1,2,11,3,4,5,9,6,7,8,19,21,20/CRV:19.5/rA:46nCCCCCCCCCCCCCCCCCCN+O-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;;s9;s10;s11;s12;s13;s14;s15;s16s17;s7d9;s19;s8;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;11.3029,5.4598,0;4.3535,1.4968,0;10.4342,4.9644,0;5.2222,1.9921,0;9.5656,4.469,0;6.0908,2.4875,0;8.6969,3.9736,0;6.9595,2.9829,0;7.8282,3.4783,0;2.6125,1.5125,0;2.6154,2.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;11.5506,5.0254,0;11.0552,5.8941,0;11.7373,5.7075,0;4.1058,1.9311,0;4.6012,1.0624,0;10.1866,5.3987,0;10.6819,4.5301,0;4.9745,2.4265,0;5.4698,1.5578,0;9.3179,4.9034,0;9.8132,4.0347,0;6.3385,2.0532,0;5.8432,2.9219,0;8.4492,4.408,0;8.9446,3.5393,0;7.2072,2.5486,0;6.7118,3.4172,0;7.5805,3.9126,0;8.0759,3.0439,0;3.0299,-1.7577,0;

Duplicates DB08453_t0;DB08453_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08453_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08453_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08453_t0.sdf

Formula	C₁₈H₂₅NO₂
MW	287.4
InChIKey	LMBFBUICIQJLPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	4.4482
PSA	43.7
MR	93.1143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.97141
PM7_Total_Energy_ev	-3324.25579
PM7_Electronic_Energy_ev	-23695.98915
PM7_Dipole_Debye	3.11131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.099
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	355.12
PM7_COSMO_Volue_cubic_ang	381.28
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	8.099
PM7_Energy_Gap_ev	7.07
PM7_Global_Hardness_ev	3.535
PM7_Global_Softness_ev	0.2828854314002829
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-0.88375
PM7_Electrophilicity_ev	2.9462653465346533
OPENEYE_Name	2-nonyl-1-oxido-quinolin-1-ium-4-ol
SMILES	c1ccc2c(c1)c(cc([n+]2[O-])CCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCC1CC(O)C2C(N1O)CCCC2
InChI	1/C18H25NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h9-10,12-14,20H,2-8,11H2,1H3
InChI_3D	1S/C18H35NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h15-18,20-21H,2-14H2,1H3
AuxInfo	1/0/N:10,12,14,16,18,17,15,13,1,2,11,3,4,5,9,6,7,8,19,21,20/CRV:19.5/rA:46nCCCCCCCCCCCCCCCCCCN+O-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;;s9;s10;s11;s12;s13;s14;s15;s16s17;s7d9;s19;s8;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;11.3029,5.4598,0;4.3535,1.4968,0;10.4342,4.9644,0;5.2222,1.9921,0;9.5656,4.469,0;6.0908,2.4875,0;8.6969,3.9736,0;6.9595,2.9829,0;7.8282,3.4783,0;2.6125,1.5125,0;2.6154,2.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;11.5506,5.0254,0;11.0552,5.8941,0;11.7373,5.7075,0;4.1058,1.9311,0;4.6012,1.0624,0;10.1866,5.3987,0;10.6819,4.5301,0;4.9745,2.4265,0;5.4698,1.5578,0;9.3179,4.9034,0;9.8132,4.0347,0;6.3385,2.0532,0;5.8432,2.9219,0;8.4492,4.408,0;8.9446,3.5393,0;7.2072,2.5486,0;6.7118,3.4172,0;7.5805,3.9126,0;8.0759,3.0439,0;3.0299,-1.7577,0;
Duplicates	DB08453_t0;DB08453_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08453_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08453_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08453_t0.sdf