CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100541_p0 (558)

Formula C₂₁H₃₇NO₂

MW 335.53

InChIKey VOLMJRLEUJSGGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 16

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 4.9

logP 4.6848

PSA 66.48

MR 103.934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.81303

PM7_Total_Energy_ev -3856.9885

PM7_Electronic_Energy_ev -30658.77095

PM7_Dipole_Debye 1.82395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 430.89

PM7_COSMO_Volue_cubic_ang 476.11

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 9.506

PM7_Global_Hardness_ev 4.753

PM7_Global_Softness_ev 0.2103934357248054

PM7_Chemical_Potential_ev -4.437

PM7_Electronigativity_ev 4.437

PM7_Back_Donation_Energy_ev -1.18825

PM7_Electrophilicity_ev 2.071004523458868

OPENEYE_Name 3-amino-3-[2-(4-octylphenyl)ethyl]pentane-1,5-diol

SMILES c1cc(ccc1CCCCCCCC)CCC(CCO)(CCO)N

Canonical_SMILES CCCCCCCCc1ccc(cc1)CCC(CCO)(CCO)N

InChI 1/C21H37NO2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21(22,15-17-23)16-18-24/h9-12,23-24H,2-8,13-18,22H2,1H3

InChI_3D 1S/C21H37NO2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21(22,15-17-23)16-18-24/h9-12,23-24H,2-8,13-18,22H2,1H3

AuxInfo 1/0/N:7,10,13,15,16,14,11,8,1,2,3,4,9,12,17,18,19,20,5,6,21,22,23,24/E:(9,10)(11,12)(15,16)(17,18)(23,24)/rA:61nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s8;s9;s10;s11;s13;s14s15;;;s17;s18;s12s17s18;s21;s19;s20;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;s19;s19;s20;s20;s22;s22;s23;s24;/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;-2,5.0104,0;2,5.0104,0;0,5.0104,0;0,6.0104,0;-3,5.0104,0;3,5.0104,0;-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;1,4.5104,0;1,5.5104,0;-2,5.5104,0;-2,4.5104,0;2,5.5104,0;2,4.5104,0;-.433,6.2604,0;.433,6.2604,0;-3.25,5.4434,0;3.25,5.4434,0;

Duplicates CHEMBL100541_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100541_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100541_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100541_p0.sdf

Formula	C₂₁H₃₇NO₂
MW	335.53
InChIKey	VOLMJRLEUJSGGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	16
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	4.9
logP	4.6848
PSA	66.48
MR	103.934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.81303
PM7_Total_Energy_ev	-3856.9885
PM7_Electronic_Energy_ev	-30658.77095
PM7_Dipole_Debye	1.82395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	430.89
PM7_COSMO_Volue_cubic_ang	476.11
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	9.506
PM7_Global_Hardness_ev	4.753
PM7_Global_Softness_ev	0.2103934357248054
PM7_Chemical_Potential_ev	-4.437
PM7_Electronigativity_ev	4.437
PM7_Back_Donation_Energy_ev	-1.18825
PM7_Electrophilicity_ev	2.071004523458868
OPENEYE_Name	3-amino-3-[2-(4-octylphenyl)ethyl]pentane-1,5-diol
SMILES	c1cc(ccc1CCCCCCCC)CCC(CCO)(CCO)N
Canonical_SMILES	CCCCCCCCc1ccc(cc1)CCC(CCO)(CCO)N
InChI	1/C21H37NO2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21(22,15-17-23)16-18-24/h9-12,23-24H,2-8,13-18,22H2,1H3
InChI_3D	1S/C21H37NO2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21(22,15-17-23)16-18-24/h9-12,23-24H,2-8,13-18,22H2,1H3
AuxInfo	1/0/N:7,10,13,15,16,14,11,8,1,2,3,4,9,12,17,18,19,20,5,6,21,22,23,24/E:(9,10)(11,12)(15,16)(17,18)(23,24)/rA:61nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s8;s9;s10;s11;s13;s14s15;;;s17;s18;s12s17s18;s21;s19;s20;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;s19;s19;s20;s20;s22;s22;s23;s24;/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;-2,5.0104,0;2,5.0104,0;0,5.0104,0;0,6.0104,0;-3,5.0104,0;3,5.0104,0;-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;1,4.5104,0;1,5.5104,0;-2,5.5104,0;-2,4.5104,0;2,5.5104,0;2,4.5104,0;-.433,6.2604,0;.433,6.2604,0;-3.25,5.4434,0;3.25,5.4434,0;
Duplicates	CHEMBL100541_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100541_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100541_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100541_p0.sdf