CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192958_p7 (2535408)

Formula C₁₉H₃₂NO₂

MW 306.47

InChIKey VRQQAIWQGVYCKZ-QAXQZIQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.0155

PSA 44.9

MR 98.0955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.6787

PM7_Total_Energy_ev -3537.31199

PM7_Electronic_Energy_ev -26776.33369

PM7_Dipole_Debye 22.04838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.667

PM7_LUMO_Energy_ev -3.618

PM7_COSMO_Area_square_ang 387.22

PM7_COSMO_Volue_cubic_ang 420.57

PM7_Electron_Affinity_ev 3.618

PM7_Ionization_Energy_ev 11.667

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -7.6425

PM7_Electronigativity_ev 7.6425

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 7.256529537830787

OPENEYE_Name 5-(8-hydroxyoctyl)-2-(pyrrolidin-1-ium-1-ylmethyl)phenol

SMILES c1cc(c(cc1CCCCCCCCO)O)C[NH+]2CCCC2

Canonical_SMILES OCCCCCCCCc1ccc(c(c1)O)C[NH+]1CCCC1

InChI 1/C19H31NO2/c21-14-8-4-2-1-3-5-9-17-10-11-18(19(22)15-17)16-20-12-6-7-13-20/h10-11,15,21-22H,1-9,12-14,16H2/p+1/fC19H32NO2/h20H/q+1

InChI_3D 1S/C19H31NO2/c21-14-8-4-2-1-3-5-9-17-10-11-18(19(22)15-17)16-20-12-6-7-13-20/h10-11,15,21-22H,1-9,12-14,16H2/p+1

AuxInfo 1/1/N:15,16,14,17,13,7,8,18,11,1,2,9,10,19,3,12,4,5,6,20,22,21/E:(6,7)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s4;s5;s11;s13;s14;s15;s16;s17;s18;s9s10s12;s6;s19;s1;s2;s3;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;s21;s22;s20;/rC:-1.7031,5.2798,0;-1.0324,4.538,0;-2.9934,4.1197,0;-2.682,5.0754,0;-1.3437,3.5823,0;-2.3258,3.3682,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.3495,5.8201,0;-.673,2.8406,0;-4.017,6.5647,0;-4.6844,7.3094,0;-5.3519,8.054,0;-6.0194,8.7986,0;-6.6868,9.5433,0;-7.3543,10.2879,0;-8.0218,11.0325,0;.5008,1.5426,0;-2.6356,2.4174,0;-8.6892,11.7772,0;-1.5482,5.7552,0;-.5434,4.6423,0;-3.4829,4.0176,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.7218,5.4864,0;-2.9772,6.1538,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.3893,6.231,0;-3.6446,6.8985,0;-5.0568,6.9756,0;-4.3121,7.6431,0;-5.7242,7.7203,0;-4.9796,8.3877,0;-6.3917,8.4649,0;-5.6471,9.1324,0;-7.0592,9.2095,0;-6.3145,9.877,0;-7.7266,9.9542,0;-6.982,10.6216,0;-8.3941,10.6988,0;-7.6495,11.3663,0;-2.3013,2.0456,0;-9.1786,11.6743,0;.835,1.9145,0;

Duplicates CHEMBL5192958_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192958_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192958_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192958_p7.sdf

Formula	C₁₉H₃₂NO₂
MW	306.47
InChIKey	VRQQAIWQGVYCKZ-QAXQZIQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.0155
PSA	44.9
MR	98.0955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.6787
PM7_Total_Energy_ev	-3537.31199
PM7_Electronic_Energy_ev	-26776.33369
PM7_Dipole_Debye	22.04838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.667
PM7_LUMO_Energy_ev	-3.618
PM7_COSMO_Area_square_ang	387.22
PM7_COSMO_Volue_cubic_ang	420.57
PM7_Electron_Affinity_ev	3.618
PM7_Ionization_Energy_ev	11.667
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-7.6425
PM7_Electronigativity_ev	7.6425
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	7.256529537830787
OPENEYE_Name	5-(8-hydroxyoctyl)-2-(pyrrolidin-1-ium-1-ylmethyl)phenol
SMILES	c1cc(c(cc1CCCCCCCCO)O)C[NH+]2CCCC2
Canonical_SMILES	OCCCCCCCCc1ccc(c(c1)O)C[NH+]1CCCC1
InChI	1/C19H31NO2/c21-14-8-4-2-1-3-5-9-17-10-11-18(19(22)15-17)16-20-12-6-7-13-20/h10-11,15,21-22H,1-9,12-14,16H2/p+1/fC19H32NO2/h20H/q+1
InChI_3D	1S/C19H31NO2/c21-14-8-4-2-1-3-5-9-17-10-11-18(19(22)15-17)16-20-12-6-7-13-20/h10-11,15,21-22H,1-9,12-14,16H2/p+1
AuxInfo	1/1/N:15,16,14,17,13,7,8,18,11,1,2,9,10,19,3,12,4,5,6,20,22,21/E:(6,7)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s4;s5;s11;s13;s14;s15;s16;s17;s18;s9s10s12;s6;s19;s1;s2;s3;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;s21;s22;s20;/rC:-1.7031,5.2798,0;-1.0324,4.538,0;-2.9934,4.1197,0;-2.682,5.0754,0;-1.3437,3.5823,0;-2.3258,3.3682,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.3495,5.8201,0;-.673,2.8406,0;-4.017,6.5647,0;-4.6844,7.3094,0;-5.3519,8.054,0;-6.0194,8.7986,0;-6.6868,9.5433,0;-7.3543,10.2879,0;-8.0218,11.0325,0;.5008,1.5426,0;-2.6356,2.4174,0;-8.6892,11.7772,0;-1.5482,5.7552,0;-.5434,4.6423,0;-3.4829,4.0176,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.7218,5.4864,0;-2.9772,6.1538,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.3893,6.231,0;-3.6446,6.8985,0;-5.0568,6.9756,0;-4.3121,7.6431,0;-5.7242,7.7203,0;-4.9796,8.3877,0;-6.3917,8.4649,0;-5.6471,9.1324,0;-7.0592,9.2095,0;-6.3145,9.877,0;-7.7266,9.9542,0;-6.982,10.6216,0;-8.3941,10.6988,0;-7.6495,11.3663,0;-2.3013,2.0456,0;-9.1786,11.6743,0;.835,1.9145,0;
Duplicates	CHEMBL5192958_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192958_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192958_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192958_p7.sdf