CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196570_s0_p7 (2539373)

Formula C₁₉H₂₄NO₂

MW 298.4

InChIKey GAZRVCYGKPFYQQ-CAGUXWTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.6623

PSA 33.9

MR 93.8005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.25992

PM7_Total_Energy_ev -3428.52325

PM7_Electronic_Energy_ev -28219.31347

PM7_Dipole_Debye 13.24143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.873

PM7_LUMO_Energy_ev -3.52

PM7_COSMO_Area_square_ang 315.31

PM7_COSMO_Volue_cubic_ang 373.2

PM7_Electron_Affinity_ev 3.52

PM7_Ionization_Energy_ev 10.873

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -7.1965

PM7_Electronigativity_ev 7.1965

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 7.043330919352645

OPENEYE_Name (4~{S})-1'-ethylspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]-4-ol

SMILES c1ccc2c(c1)ccc3c2OC4(CC[NH+](CC4)CC)CC3O

Canonical_SMILES CC[N@@H+]1CC[C@]2(CC1)C[C@H](O)c1c(O2)c2ccccc2cc1

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

InChI_3D 1S/C19H23NO2/c1-2-20-11-9-19(10-12-20)13-17(21)16-8-7-14-5-3-4-6-15(14)18(16)22-19/h3-8,17,21H,2,9-13H2,1H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,11,12,14,15,13,7,8,9,16,10,17,20,22,21/E:(9,10)(11,12)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;;;s11;s12;s9s13;s11s12s13;;s18;s14s15s19;s10s17;s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s22;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;.5,-4.3301,0;2,-5.1962,0;2.5,-4.3301,0;0,-5.1962,0;1.5,-6.0622,0;3,-3.4641,0;1.5,-4.3301,0;.9775,-8.7704,0;.8039,-7.7856,0;.5,-6.0622,0;1,-3.4641,0;3.766,-2.8213,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;2.9698,-4.5011,0;2.4132,-4.8225,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;3.383,-3.7855,0;1.4699,-8.6836,0;.4851,-8.8572,0;1.0643,-9.2628,0;.3115,-7.8724,0;1.2963,-7.6988,0;4.2359,-2.9923,0;.0301,-6.2332,0;

Duplicates CHEMBL5196570_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196570_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196570_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196570_s0_p7.sdf

Formula	C₁₉H₂₄NO₂
MW	298.4
InChIKey	GAZRVCYGKPFYQQ-CAGUXWTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.6623
PSA	33.9
MR	93.8005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.25992
PM7_Total_Energy_ev	-3428.52325
PM7_Electronic_Energy_ev	-28219.31347
PM7_Dipole_Debye	13.24143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.873
PM7_LUMO_Energy_ev	-3.52
PM7_COSMO_Area_square_ang	315.31
PM7_COSMO_Volue_cubic_ang	373.2
PM7_Electron_Affinity_ev	3.52
PM7_Ionization_Energy_ev	10.873
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-7.1965
PM7_Electronigativity_ev	7.1965
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	7.043330919352645
OPENEYE_Name	(4~{S})-1'-ethylspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]-4-ol
SMILES	c1ccc2c(c1)ccc3c2OC4(CC[NH+](CC4)CC)CC3O
Canonical_SMILES	CC[N@@H+]1CC[C@]2(CC1)C[C@H](O)c1c(O2)c2ccccc2cc1
InChI	1/C19H23NO2/c1-2-20-11-9-19(10-12-20)13-17(21)16-8-7-14-5-3-4-6-15(14)18(16)22-19/h3-8,17,21H,2,9-13H2,1H3/p+1/fC19H24NO2/h20H/q+1
InChI_3D	1S/C19H23NO2/c1-2-20-11-9-19(10-12-20)13-17(21)16-8-7-14-5-3-4-6-15(14)18(16)22-19/h3-8,17,21H,2,9-13H2,1H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,11,12,14,15,13,7,8,9,16,10,17,20,22,21/E:(9,10)(11,12)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;;;s11;s12;s9s13;s11s12s13;;s18;s14s15s19;s10s17;s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s22;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;.5,-4.3301,0;2,-5.1962,0;2.5,-4.3301,0;0,-5.1962,0;1.5,-6.0622,0;3,-3.4641,0;1.5,-4.3301,0;.9775,-8.7704,0;.8039,-7.7856,0;.5,-6.0622,0;1,-3.4641,0;3.766,-2.8213,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;2.9698,-4.5011,0;2.4132,-4.8225,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;3.383,-3.7855,0;1.4699,-8.6836,0;.4851,-8.8572,0;1.0643,-9.2628,0;.3115,-7.8724,0;1.2963,-7.6988,0;4.2359,-2.9923,0;.0301,-6.2332,0;
Duplicates	CHEMBL5196570_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196570_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196570_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196570_s0_p7.sdf