CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190820_p0 (2533081)

Formula C₁₉H₂₁NO₂

MW 295.38

InChIKey HSAPFKXZVAJLNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.5887

PSA 21.7

MR 90.69

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.22623

PM7_Total_Energy_ev -3392.86244

PM7_Electronic_Energy_ev -26134.52412

PM7_Dipole_Debye 2.82915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev 0.255

PM7_COSMO_Area_square_ang 320.17

PM7_COSMO_Volue_cubic_ang 367.49

PM7_Electron_Affinity_ev -0.255

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.9

PM7_Global_Hardness_ev 4.45

PM7_Global_Softness_ev 0.2247191011235955

PM7_Chemical_Potential_ev -4.195

PM7_Electronigativity_ev 4.195

PM7_Back_Donation_Energy_ev -1.1125

PM7_Electrophilicity_ev 1.977306179775281

OPENEYE_Name (1~{R},3~{a}~{S},9~{b}~{R})-1-benzyl-7-methoxy-3,3~{a},4,9~{b}-tetrahydro-2~{H}-chromeno[4,3-b]pyrrole

SMILES c1ccc(cc1)CN2CCC3C2c4ccc(cc4OC3)OC

Canonical_SMILES COc1ccc2c(c1)OC[C@@H]1[C@H]2N(CC1)Cc1ccccc1

InChI 1/C19H21NO2/c1-21-16-7-8-17-18(11-16)22-13-15-9-10-20(19(15)17)12-14-5-3-2-4-6-14/h2-8,11,15,19H,9-10,12-13H2,1H3

InChI_3D 1S/C19H21NO2/c1-21-16-7-8-17-18(11-16)22-13-15-9-10-20(19(15)17)12-14-5-3-2-4-6-14/h2-8,11,15,19H,9-10,12-13H2,1H3/t15-,19-/m1/s1

AuxInfo 1/0/N:18,1,2,3,5,6,7,4,13,14,8,19,15,10,17,12,9,11,16,20,22,21/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;;s13;;s9;s13s15s16;;s10;s14s16s19;s11s15;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;/rC:.14,5.4864,0;1.1183,5.6941,0;-.1748,4.5372,0;.8679,1.5134,0;1.7885,4.9449,0;.4954,3.7881,0;0,1.0056,0;.8679,-.4978,0;1.7358,1.0056,0;1.4805,3.9881,0;1.7371,0,0;;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-.8639,-1.5012,0;2.1472,3.2429,0;2.814,2.4976,0;2.6038,-.4989,0;-.8653,-.5012,0;-.1934,5.8591,0;1.2736,6.1693,0;-.6643,4.4356,0;.8679,2.0134,0;2.2776,5.0488,0;.338,3.3135,0;-.4337,1.2543,0;.8677,-.9978,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;3.0394,.7557,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;2.5199,3.5763,0;1.7746,2.9095,0;

Duplicates CHEMBL5190820_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190820_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190820_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190820_p0.sdf

Formula	C₁₉H₂₁NO₂
MW	295.38
InChIKey	HSAPFKXZVAJLNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.5887
PSA	21.7
MR	90.69
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.22623
PM7_Total_Energy_ev	-3392.86244
PM7_Electronic_Energy_ev	-26134.52412
PM7_Dipole_Debye	2.82915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	0.255
PM7_COSMO_Area_square_ang	320.17
PM7_COSMO_Volue_cubic_ang	367.49
PM7_Electron_Affinity_ev	-0.255
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.9
PM7_Global_Hardness_ev	4.45
PM7_Global_Softness_ev	0.2247191011235955
PM7_Chemical_Potential_ev	-4.195
PM7_Electronigativity_ev	4.195
PM7_Back_Donation_Energy_ev	-1.1125
PM7_Electrophilicity_ev	1.977306179775281
OPENEYE_Name	(1~{R},3~{a}~{S},9~{b}~{R})-1-benzyl-7-methoxy-3,3~{a},4,9~{b}-tetrahydro-2~{H}-chromeno[4,3-b]pyrrole
SMILES	c1ccc(cc1)CN2CCC3C2c4ccc(cc4OC3)OC
Canonical_SMILES	COc1ccc2c(c1)OC[C@@H]1[C@H]2N(CC1)Cc1ccccc1
InChI	1/C19H21NO2/c1-21-16-7-8-17-18(11-16)22-13-15-9-10-20(19(15)17)12-14-5-3-2-4-6-14/h2-8,11,15,19H,9-10,12-13H2,1H3
InChI_3D	1S/C19H21NO2/c1-21-16-7-8-17-18(11-16)22-13-15-9-10-20(19(15)17)12-14-5-3-2-4-6-14/h2-8,11,15,19H,9-10,12-13H2,1H3/t15-,19-/m1/s1
AuxInfo	1/0/N:18,1,2,3,5,6,7,4,13,14,8,19,15,10,17,12,9,11,16,20,22,21/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;;s13;;s9;s13s15s16;;s10;s14s16s19;s11s15;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;/rC:.14,5.4864,0;1.1183,5.6941,0;-.1748,4.5372,0;.8679,1.5134,0;1.7885,4.9449,0;.4954,3.7881,0;0,1.0056,0;.8679,-.4978,0;1.7358,1.0056,0;1.4805,3.9881,0;1.7371,0,0;;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-.8639,-1.5012,0;2.1472,3.2429,0;2.814,2.4976,0;2.6038,-.4989,0;-.8653,-.5012,0;-.1934,5.8591,0;1.2736,6.1693,0;-.6643,4.4356,0;.8679,2.0134,0;2.2776,5.0488,0;.338,3.3135,0;-.4337,1.2543,0;.8677,-.9978,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;3.0394,.7557,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;2.5199,3.5763,0;1.7746,2.9095,0;
Duplicates	CHEMBL5190820_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190820_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190820_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190820_p0.sdf