CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195685_p7 (2538417)

Formula C₁₉H₂₄NO

MW 282.4

InChIKey HOVZASIMZDEGPT-DCOBTPTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.1714

PSA 13.67

MR 92.6387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.84542

PM7_Total_Energy_ev -3133.23338

PM7_Electronic_Energy_ev -25665.69686

PM7_Dipole_Debye 14.59106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.681

PM7_LUMO_Energy_ev -3.568

PM7_COSMO_Area_square_ang 309.32

PM7_COSMO_Volue_cubic_ang 363.44

PM7_Electron_Affinity_ev 3.568

PM7_Ionization_Energy_ev 10.681

PM7_Energy_Gap_ev 7.113

PM7_Global_Hardness_ev 3.5565

PM7_Global_Softness_ev 0.2811753128075355

PM7_Chemical_Potential_ev -7.1245

PM7_Electronigativity_ev 7.1245

PM7_Back_Donation_Energy_ev -0.889125

PM7_Electrophilicity_ev 7.1360185927175595

OPENEYE_Name 1'-ethylspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]

SMILES c1ccc2c(c1)ccc3c2OC4(CC3)CC[NH+](CC4)CC

Canonical_SMILES CC[N@@H+]1CC[C@]2(CC1)CCc1c(O2)c2ccccc2cc1

InChI 1/C19H23NO/c1-2-20-13-11-19(12-14-20)10-9-16-8-7-15-5-3-4-6-17(15)18(16)21-19/h3-8H,2,9-14H2,1H3/p+1/fC19H24NO/h20H/q+1

InChI_3D 1S/C19H23NO/c1-2-20-13-11-19(12-14-20)10-9-16-8-7-15-5-3-4-6-17(15)18(16)21-19/h3-8H,2,9-14H2,1H3/p+1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,11,12,13,14,15,16,7,9,8,10,17,20,21/E:(11,12)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;;s13;s14;s12s13s14;;s18;s15s16s19;s10s17;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-2.5981,0;3,-3.4641,0;2.5,-4.3301,0;.5,-4.3301,0;2,-5.1962,0;0,-5.1962,0;1.5,-6.0622,0;1.5,-4.3301,0;.9775,-8.7704,0;.8039,-7.7856,0;.5,-6.0622,0;1,-3.4641,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;3.383,-3.1427,0;3.383,-3.7855,0;2.9698,-4.5011,0;2.4132,-4.8225,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;1.4699,-8.6836,0;.4851,-8.8572,0;1.0643,-9.2628,0;.3115,-7.8724,0;1.2963,-7.6988,0;.0301,-6.2332,0;

Duplicates CHEMBL5195685_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195685_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195685_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195685_p7.sdf

Formula	C₁₉H₂₄NO
MW	282.4
InChIKey	HOVZASIMZDEGPT-DCOBTPTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.1714
PSA	13.67
MR	92.6387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.84542
PM7_Total_Energy_ev	-3133.23338
PM7_Electronic_Energy_ev	-25665.69686
PM7_Dipole_Debye	14.59106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.681
PM7_LUMO_Energy_ev	-3.568
PM7_COSMO_Area_square_ang	309.32
PM7_COSMO_Volue_cubic_ang	363.44
PM7_Electron_Affinity_ev	3.568
PM7_Ionization_Energy_ev	10.681
PM7_Energy_Gap_ev	7.113
PM7_Global_Hardness_ev	3.5565
PM7_Global_Softness_ev	0.2811753128075355
PM7_Chemical_Potential_ev	-7.1245
PM7_Electronigativity_ev	7.1245
PM7_Back_Donation_Energy_ev	-0.889125
PM7_Electrophilicity_ev	7.1360185927175595
OPENEYE_Name	1'-ethylspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3)CC[NH+](CC4)CC
Canonical_SMILES	CC[N@@H+]1CC[C@]2(CC1)CCc1c(O2)c2ccccc2cc1
InChI	1/C19H23NO/c1-2-20-13-11-19(12-14-20)10-9-16-8-7-15-5-3-4-6-17(15)18(16)21-19/h3-8H,2,9-14H2,1H3/p+1/fC19H24NO/h20H/q+1
InChI_3D	1S/C19H23NO/c1-2-20-13-11-19(12-14-20)10-9-16-8-7-15-5-3-4-6-17(15)18(16)21-19/h3-8H,2,9-14H2,1H3/p+1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,11,12,13,14,15,16,7,9,8,10,17,20,21/E:(11,12)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;;s13;s14;s12s13s14;;s18;s15s16s19;s10s17;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-2.5981,0;3,-3.4641,0;2.5,-4.3301,0;.5,-4.3301,0;2,-5.1962,0;0,-5.1962,0;1.5,-6.0622,0;1.5,-4.3301,0;.9775,-8.7704,0;.8039,-7.7856,0;.5,-6.0622,0;1,-3.4641,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;3.383,-3.1427,0;3.383,-3.7855,0;2.9698,-4.5011,0;2.4132,-4.8225,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;1.4699,-8.6836,0;.4851,-8.8572,0;1.0643,-9.2628,0;.3115,-7.8724,0;1.2963,-7.6988,0;.0301,-6.2332,0;
Duplicates	CHEMBL5195685_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195685_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195685_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195685_p7.sdf