CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08868_p0 (8500)

Formula C₁₉H₃₃NO₂

MW 307.48

InChIKey KKGQTZUTZRNORY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 3.9046

PSA 66.48

MR 94.32

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.74601

PM7_Total_Energy_ev -3557.04105

PM7_Electronic_Energy_ev -26744.69427

PM7_Dipole_Debye 1.62133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev 0.402

PM7_COSMO_Area_square_ang 396.63

PM7_COSMO_Volue_cubic_ang 437.18

PM7_Electron_Affinity_ev -0.402

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 9.528

PM7_Global_Hardness_ev 4.764

PM7_Global_Softness_ev 0.20990764063811923

PM7_Chemical_Potential_ev -4.362

PM7_Electronigativity_ev 4.362

PM7_Back_Donation_Energy_ev -1.191

PM7_Electrophilicity_ev 1.9969609571788414

OPENEYE_Name 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

SMILES c1cc(ccc1CCCCCCCC)CCC(CO)(CO)N

Canonical_SMILES CCCCCCCCc1ccc(cc1)CCC(CO)(CO)N

InChI 1/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3

InChI_3D 1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3

AuxInfo 1/0/N:7,10,13,15,16,14,11,8,1,2,3,4,9,12,17,18,5,6,19,20,21,22/E:(9,10)(11,12)(15,16)(21,22)/rA:55nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s8;s9;s10;s11;s13;s14s15;;;s12s17s18;s19;s17;s18;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-7,-1.75,0;0,-1.75,0;0,3.0104,0;-6,-1.75,0;-1,-1.75,0;0,4.0104,0;-5,-1.75,0;-2,-1.75,0;-4,-1.75,0;-3,-1.75,0;-1,5.0104,0;1,5.0104,0;0,5.0104,0;0,6.0104,0;-2,5.0104,0;2,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7,-2.25,0;-7,-1.25,0;-7.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-.5,3.0104,0;.5,3.0104,0;-6,-1.25,0;-6,-2.25,0;-1,-2.25,0;-1,-1.25,0;-.5,4.0104,0;.5,4.0104,0;-5,-1.25,0;-5,-2.25,0;-2,-2.25,0;-2,-1.25,0;-4,-1.25,0;-4,-2.25,0;-3,-2.25,0;-3,-1.25,0;-1,4.5104,0;-1,5.5104,0;1,5.5104,0;1,4.5104,0;-.433,6.2604,0;.433,6.2604,0;-2.25,4.5774,0;2.25,5.4434,0;

Duplicates DB08868_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08868_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08868_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08868_p0.sdf

Formula	C₁₉H₃₃NO₂
MW	307.48
InChIKey	KKGQTZUTZRNORY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	3.9046
PSA	66.48
MR	94.32
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.74601
PM7_Total_Energy_ev	-3557.04105
PM7_Electronic_Energy_ev	-26744.69427
PM7_Dipole_Debye	1.62133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	0.402
PM7_COSMO_Area_square_ang	396.63
PM7_COSMO_Volue_cubic_ang	437.18
PM7_Electron_Affinity_ev	-0.402
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	9.528
PM7_Global_Hardness_ev	4.764
PM7_Global_Softness_ev	0.20990764063811923
PM7_Chemical_Potential_ev	-4.362
PM7_Electronigativity_ev	4.362
PM7_Back_Donation_Energy_ev	-1.191
PM7_Electrophilicity_ev	1.9969609571788414
OPENEYE_Name	2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
SMILES	c1cc(ccc1CCCCCCCC)CCC(CO)(CO)N
Canonical_SMILES	CCCCCCCCc1ccc(cc1)CCC(CO)(CO)N
InChI	1/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
InChI_3D	1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
AuxInfo	1/0/N:7,10,13,15,16,14,11,8,1,2,3,4,9,12,17,18,5,6,19,20,21,22/E:(9,10)(11,12)(15,16)(21,22)/rA:55nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s8;s9;s10;s11;s13;s14s15;;;s12s17s18;s19;s17;s18;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-7,-1.75,0;0,-1.75,0;0,3.0104,0;-6,-1.75,0;-1,-1.75,0;0,4.0104,0;-5,-1.75,0;-2,-1.75,0;-4,-1.75,0;-3,-1.75,0;-1,5.0104,0;1,5.0104,0;0,5.0104,0;0,6.0104,0;-2,5.0104,0;2,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7,-2.25,0;-7,-1.25,0;-7.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-.5,3.0104,0;.5,3.0104,0;-6,-1.25,0;-6,-2.25,0;-1,-2.25,0;-1,-1.25,0;-.5,4.0104,0;.5,4.0104,0;-5,-1.25,0;-5,-2.25,0;-2,-2.25,0;-2,-1.25,0;-4,-1.25,0;-4,-2.25,0;-3,-2.25,0;-3,-1.25,0;-1,4.5104,0;-1,5.5104,0;1,5.5104,0;1,4.5104,0;-.433,6.2604,0;.433,6.2604,0;-2.25,4.5774,0;2.25,5.4434,0;
Duplicates	DB08868_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08868_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08868_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08868_p0.sdf