CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100953_p0 (1004)

Formula C₁₉H₃₃NO₂

MW 307.48

InChIKey KGIMHJCITNZUIU-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 6

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 -115.49823

PM7_Total_Energy_ev -3557.03874

PM7_Electronic_Energy_ev -26681.55647

PM7_Dipole_Debye 1.5419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 398.54

PM7_COSMO_Volue_cubic_ang 432.24

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 9.52

PM7_Global_Hardness_ev 4.76

PM7_Global_Softness_ev 0.21008403361344538

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -1.19

PM7_Electrophilicity_ev 2.0197715336134454

OPENEYE_Name 2-amino-2-[4-(4-hexylphenyl)butyl]propane-1,3-diol

SMILES c1cc(ccc1CCCCCC)CCCCC(CO)(CO)N

Canonical_SMILES CCCCCCc1ccc(cc1)CCCCC(CO)(CO)N

InChI 1/C19H33NO2/c1-2-3-4-5-8-17-10-12-18(13-11-17)9-6-7-14-19(20,15-21)16-22/h10-13,21-22H,2-9,14-16,20H2,1H3

InChI_3D 1S/C19H33NO2/c1-2-3-4-5-8-17-10-12-18(13-11-17)9-6-7-14-19(20,15-21)16-22/h10-13,21-22H,2-9,14-16,20H2,1H3

AuxInfo 1/0/N:7,10,13,14,11,12,15,8,9,1,2,3,4,16,17,18,5,6,19,20,21,22/E:(10,11)(12,13)(15,16)(21,22)/rA:55nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;;;s16s17s18;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;-5,-1.75,0;0,-1.75,0;0,3.0104,0;-4,-1.75,0;-1,-1.75,0;0,4.0104,0;-3,-1.75,0;-2,-1.75,0;0,5.0104,0;0,6.0104,0;1,7.0104,0;-1,7.0104,0;0,7.0104,0;0,8.0104,0;2,7.0104,0;-2,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5,-2.25,0;-5,-1.25,0;-5.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-.5,3.0104,0;.5,3.0104,0;-4,-1.25,0;-4,-2.25,0;-1,-2.25,0;-1,-1.25,0;-.5,4.0104,0;.5,4.0104,0;-3,-1.25,0;-3,-2.25,0;-2,-2.25,0;-2,-1.25,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;1,6.5104,0;1,7.5104,0;-1,7.5104,0;-1,6.5104,0;.433,8.2604,0;-.433,8.2604,0;2.25,6.5774,0;-2.25,7.4434,0;

Duplicates CHEMBL100953_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100953_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100953_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100953_p0.sdf

Formula	C₁₉H₃₃NO₂
MW	307.48
InChIKey	KGIMHJCITNZUIU-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	6
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	-115.49823
PM7_Total_Energy_ev	-3557.03874
PM7_Electronic_Energy_ev	-26681.55647
PM7_Dipole_Debye	1.5419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	398.54
PM7_COSMO_Volue_cubic_ang	432.24
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	9.52
PM7_Global_Hardness_ev	4.76
PM7_Global_Softness_ev	0.21008403361344538
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-1.19
PM7_Electrophilicity_ev	2.0197715336134454
OPENEYE_Name	2-amino-2-[4-(4-hexylphenyl)butyl]propane-1,3-diol
SMILES	c1cc(ccc1CCCCCC)CCCCC(CO)(CO)N
Canonical_SMILES	CCCCCCc1ccc(cc1)CCCCC(CO)(CO)N
InChI	1/C19H33NO2/c1-2-3-4-5-8-17-10-12-18(13-11-17)9-6-7-14-19(20,15-21)16-22/h10-13,21-22H,2-9,14-16,20H2,1H3
InChI_3D	1S/C19H33NO2/c1-2-3-4-5-8-17-10-12-18(13-11-17)9-6-7-14-19(20,15-21)16-22/h10-13,21-22H,2-9,14-16,20H2,1H3
AuxInfo	1/0/N:7,10,13,14,11,12,15,8,9,1,2,3,4,16,17,18,5,6,19,20,21,22/E:(10,11)(12,13)(15,16)(21,22)/rA:55nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;;;s16s17s18;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;-5,-1.75,0;0,-1.75,0;0,3.0104,0;-4,-1.75,0;-1,-1.75,0;0,4.0104,0;-3,-1.75,0;-2,-1.75,0;0,5.0104,0;0,6.0104,0;1,7.0104,0;-1,7.0104,0;0,7.0104,0;0,8.0104,0;2,7.0104,0;-2,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5,-2.25,0;-5,-1.25,0;-5.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-.5,3.0104,0;.5,3.0104,0;-4,-1.25,0;-4,-2.25,0;-1,-2.25,0;-1,-1.25,0;-.5,4.0104,0;.5,4.0104,0;-3,-1.25,0;-3,-2.25,0;-2,-2.25,0;-2,-1.25,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;1,6.5104,0;1,7.5104,0;-1,7.5104,0;-1,6.5104,0;.433,8.2604,0;-.433,8.2604,0;2.25,6.5774,0;-2.25,7.4434,0;
Duplicates	CHEMBL100953_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100953_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100953_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100953_p0.sdf