CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199783_p0 (2542778)

Formula C₁₉H₂₁NO₂

MW 295.38

InChIKey NNYXOGCZHAVPHL-UHFFFAOYNA-N

Entry_Date 2023-10-01

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 -17.02559

PM7_Total_Energy_ev -3392.76225

PM7_Electronic_Energy_ev -26305.47035

PM7_Dipole_Debye 1.86891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 318.89

PM7_COSMO_Volue_cubic_ang 367.95

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -4.0635

PM7_Electronigativity_ev 4.0635

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 1.9409935641236629

OPENEYE_Name (1~{R},3~{a}~{S},9~{b}~{R})-1-benzyl-8-methoxy-3,3~{a},4,9~{b}-tetrahydro-2~{H}-chromeno[4,3-b]pyrrole

SMILES c1ccc(cc1)CN2CCC3C2c4cc(ccc4OC3)OC

Canonical_SMILES COc1ccc2c(c1)[C@H]1[C@@H](CO2)CCN1Cc1ccccc1

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

InChI_3D 1S/C19H21NO2/c1-21-16-7-8-18-17(11-16)19-15(13-22-18)9-10-20(19)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:18,1,2,3,4,5,7,6,13,14,8,19,15,10,17,12,9,11,16,20,22,21/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;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;1.7885,4.9449,0;.4954,3.7881,0;.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;1.4805,3.9881,0;1.7371,0,0;0,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-.8704,2.5031,0;2.1472,3.2429,0;2.814,2.4976,0;2.6038,-.4989,0;-.8675,1.5031,0;-.1934,5.8591,0;1.2736,6.1693,0;-.6643,4.4356,0;2.2776,5.0488,0;.338,3.3135,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;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,.7556,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8718,3.0031,0;2.5199,3.5763,0;1.7746,2.9095,0;

Duplicates CHEMBL5199783_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p0.sdf

Formula	C₁₉H₂₁NO₂
MW	295.38
InChIKey	NNYXOGCZHAVPHL-UHFFFAOYNA-N
Entry_Date	2023-10-01
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	-17.02559
PM7_Total_Energy_ev	-3392.76225
PM7_Electronic_Energy_ev	-26305.47035
PM7_Dipole_Debye	1.86891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	318.89
PM7_COSMO_Volue_cubic_ang	367.95
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-4.0635
PM7_Electronigativity_ev	4.0635
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	1.9409935641236629
OPENEYE_Name	(1~{R},3~{a}~{S},9~{b}~{R})-1-benzyl-8-methoxy-3,3~{a},4,9~{b}-tetrahydro-2~{H}-chromeno[4,3-b]pyrrole
SMILES	c1ccc(cc1)CN2CCC3C2c4cc(ccc4OC3)OC
Canonical_SMILES	COc1ccc2c(c1)[C@H]1[C@@H](CO2)CCN1Cc1ccccc1
InChI	1/C19H21NO2/c1-21-16-7-8-18-17(11-16)19-15(13-22-18)9-10-20(19)12-14-5-3-2-4-6-14/h2-8,11,15,19H,9-10,12-13H2,1H3
InChI_3D	1S/C19H21NO2/c1-21-16-7-8-18-17(11-16)19-15(13-22-18)9-10-20(19)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:18,1,2,3,4,5,7,6,13,14,8,19,15,10,17,12,9,11,16,20,22,21/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;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;1.7885,4.9449,0;.4954,3.7881,0;.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;1.4805,3.9881,0;1.7371,0,0;0,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-.8704,2.5031,0;2.1472,3.2429,0;2.814,2.4976,0;2.6038,-.4989,0;-.8675,1.5031,0;-.1934,5.8591,0;1.2736,6.1693,0;-.6643,4.4356,0;2.2776,5.0488,0;.338,3.3135,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;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,.7556,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8718,3.0031,0;2.5199,3.5763,0;1.7746,2.9095,0;
Duplicates	CHEMBL5199783_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p0.sdf