CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189963_p7 (2532112)

Formula C₁₉H₂₄NO₂

MW 298.4

InChIKey HHPSYNCGPQWWHZ-CAGUXWTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 2.7594

PSA 46.07

MR 90.5874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.55786

PM7_Total_Energy_ev -3428.78382

PM7_Electronic_Energy_ev -26403.73281

PM7_Dipole_Debye 5.79432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.014

PM7_LUMO_Energy_ev -3.658

PM7_COSMO_Area_square_ang 339.83

PM7_COSMO_Volue_cubic_ang 379.93

PM7_Electron_Affinity_ev 3.658

PM7_Ionization_Energy_ev 12.014

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -7.836

PM7_Electronigativity_ev 7.836

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 7.3483599808520825

OPENEYE_Name benzyl-[(5-hydroxy-2,2-dimethyl-chroman-6-yl)methyl]ammonium

SMILES c1ccc(cc1)C[NH2+]Cc2ccc3c(c2O)CCC(O3)(C)C

Canonical_SMILES Oc1c(C[NH2+]Cc2ccccc2)ccc2c1CCC(O2)(C)C

InChI 1/C19H23NO2/c1-19(2)11-10-16-17(22-19)9-8-15(18(16)21)13-20-12-14-6-4-3-5-7-14/h3-9,20-21H,10-13H2,1-2H3/p+1/fC19H24NO2/h20H/q+1

InChI_3D 1S/C19H23NO2/c1-19(2)11-10-16-17(22-19)9-8-15(18(16)21)13-20-12-14-6-4-3-5-7-14/h3-9,20-21H,10-13H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,13,14,18,19,9,10,8,11,12,15,20,22,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;s13;s14;s15;s15;s9;s10;s18s19;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;s20;/rC:-5.2008,-3.0127,0;-5.2052,-2.0127,0;-4.3355,-3.514,0;-4.3354,-1.5088,0;-3.4657,-3.0101,0;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-3.4612,-2.005,0;;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-2.5959,-1.5038,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6052,1.5109,0;.8675,-1.4978,0;-5.6335,-3.2633,0;-5.6389,-1.764,0;-4.3355,-4.014,0;-4.3376,-1.0088,0;-3.033,-3.2608,0;-.4338,1.2544,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-2.8465,-1.0711,0;-2.3453,-1.9364,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;1.3004,-1.748,0;-1.48,-1.4352,0;

Duplicates CHEMBL5189963_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189963_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189963_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189963_p7.sdf

Formula	C₁₉H₂₄NO₂
MW	298.4
InChIKey	HHPSYNCGPQWWHZ-CAGUXWTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	2.7594
PSA	46.07
MR	90.5874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.55786
PM7_Total_Energy_ev	-3428.78382
PM7_Electronic_Energy_ev	-26403.73281
PM7_Dipole_Debye	5.79432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.014
PM7_LUMO_Energy_ev	-3.658
PM7_COSMO_Area_square_ang	339.83
PM7_COSMO_Volue_cubic_ang	379.93
PM7_Electron_Affinity_ev	3.658
PM7_Ionization_Energy_ev	12.014
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-7.836
PM7_Electronigativity_ev	7.836
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	7.3483599808520825
OPENEYE_Name	benzyl-[(5-hydroxy-2,2-dimethyl-chroman-6-yl)methyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]Cc2ccc3c(c2O)CCC(O3)(C)C
Canonical_SMILES	Oc1c(C[NH2+]Cc2ccccc2)ccc2c1CCC(O2)(C)C
InChI	1/C19H23NO2/c1-19(2)11-10-16-17(22-19)9-8-15(18(16)21)13-20-12-14-6-4-3-5-7-14/h3-9,20-21H,10-13H2,1-2H3/p+1/fC19H24NO2/h20H/q+1
InChI_3D	1S/C19H23NO2/c1-19(2)11-10-16-17(22-19)9-8-15(18(16)21)13-20-12-14-6-4-3-5-7-14/h3-9,20-21H,10-13H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,13,14,18,19,9,10,8,11,12,15,20,22,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;s13;s14;s15;s15;s9;s10;s18s19;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;s20;/rC:-5.2008,-3.0127,0;-5.2052,-2.0127,0;-4.3355,-3.514,0;-4.3354,-1.5088,0;-3.4657,-3.0101,0;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-3.4612,-2.005,0;;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-2.5959,-1.5038,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6052,1.5109,0;.8675,-1.4978,0;-5.6335,-3.2633,0;-5.6389,-1.764,0;-4.3355,-4.014,0;-4.3376,-1.0088,0;-3.033,-3.2608,0;-.4338,1.2544,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-2.8465,-1.0711,0;-2.3453,-1.9364,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;1.3004,-1.748,0;-1.48,-1.4352,0;
Duplicates	CHEMBL5189963_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189963_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189963_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189963_p7.sdf