CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191662_p7 (2533998)

Formula C₁₉H₂₂NO₂

MW 296.39

InChIKey ACRLBOWMRQLRJX-ZXPBUFRANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.8116

PSA 30.74

MR 93.0602

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.13673

PM7_Total_Energy_ev -3401.17202

PM7_Electronic_Energy_ev -27447.12039

PM7_Dipole_Debye 14.32197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.207

PM7_LUMO_Energy_ev -3.807

PM7_COSMO_Area_square_ang 315.24

PM7_COSMO_Volue_cubic_ang 369.18

PM7_Electron_Affinity_ev 3.807

PM7_Ionization_Energy_ev 11.207

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -7.507

PM7_Electronigativity_ev 7.507

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 7.615547162162162

OPENEYE_Name (1'~{R},2~{S})-1'-ethylspiro[3~{H}-benzo[h]chromene-2,3'-piperidin-1-ium]-4-one

SMILES c1ccc2c(c1)ccc3c2OC4(CC3=O)CCC[NH+](C4)CC

Canonical_SMILES CC[N@@H+]1CCC[C@@]2(C1)CC(=O)c1c(O2)c2ccccc2cc1

InChI 1/C19H21NO2/c1-2-20-11-5-10-19(13-20)12-17(21)16-9-8-14-6-3-4-7-15(14)18(16)22-19/h3-4,6-9H,2,5,10-13H2,1H3/p+1/fC19H22NO2/h20H/q+1

InChI_3D 1S/C19H21NO2/c1-2-20-11-5-10-19(13-20)12-17(21)16-9-8-14-6-3-4-7-15(14)18(16)22-19/h3-4,6-9H,2,5,10-13H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:18,19,1,2,13,3,4,5,6,14,15,12,16,7,8,9,11,10,17,20,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;s13;s13;;s12s14s16;;s18;s15s16s19;d11;s10s17;s1;s2;s3;s4;s5;s6;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;1.5,-6.0622,0;2,-5.1962,0;.5,-6.0622,0;.5,-4.3301,0;1.5,-4.3301,0;-2.1066,-6.9638,0;-1.3406,-6.321,0;0,-5.1962,0;4,-3.4641,0;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;2.9698,-4.5011,0;2.4132,-4.8225,0;1.9698,-6.2332,0;1.4132,-6.5546,0;2.383,-4.8748,0;2.383,-5.5175,0;.5868,-6.5546,0;.0301,-6.2332,0;.0302,-4.1591,0;.5868,-3.8377,0;-1.7852,-7.3468,0;-2.428,-6.5808,0;-2.4896,-7.2852,0;-1.662,-5.938,0;-1.0192,-6.7041,0;-.383,-4.8748,0;

Duplicates CHEMBL5191662_p7;CHEMBL5206945_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191662_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191662_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191662_p7.sdf

Formula	C₁₉H₂₂NO₂
MW	296.39
InChIKey	ACRLBOWMRQLRJX-ZXPBUFRANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.8116
PSA	30.74
MR	93.0602
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.13673
PM7_Total_Energy_ev	-3401.17202
PM7_Electronic_Energy_ev	-27447.12039
PM7_Dipole_Debye	14.32197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.207
PM7_LUMO_Energy_ev	-3.807
PM7_COSMO_Area_square_ang	315.24
PM7_COSMO_Volue_cubic_ang	369.18
PM7_Electron_Affinity_ev	3.807
PM7_Ionization_Energy_ev	11.207
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-7.507
PM7_Electronigativity_ev	7.507
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	7.615547162162162
OPENEYE_Name	(1'~{R},2~{S})-1'-ethylspiro[3~{H}-benzo[h]chromene-2,3'-piperidin-1-ium]-4-one
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3=O)CCC[NH+](C4)CC
Canonical_SMILES	CC[N@@H+]1CCC[C@@]2(C1)CC(=O)c1c(O2)c2ccccc2cc1
InChI	1/C19H21NO2/c1-2-20-11-5-10-19(13-20)12-17(21)16-9-8-14-6-3-4-7-15(14)18(16)22-19/h3-4,6-9H,2,5,10-13H2,1H3/p+1/fC19H22NO2/h20H/q+1
InChI_3D	1S/C19H21NO2/c1-2-20-11-5-10-19(13-20)12-17(21)16-9-8-14-6-3-4-7-15(14)18(16)22-19/h3-4,6-9H,2,5,10-13H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:18,19,1,2,13,3,4,5,6,14,15,12,16,7,8,9,11,10,17,20,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;s13;s13;;s12s14s16;;s18;s15s16s19;d11;s10s17;s1;s2;s3;s4;s5;s6;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;1.5,-6.0622,0;2,-5.1962,0;.5,-6.0622,0;.5,-4.3301,0;1.5,-4.3301,0;-2.1066,-6.9638,0;-1.3406,-6.321,0;0,-5.1962,0;4,-3.4641,0;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;2.9698,-4.5011,0;2.4132,-4.8225,0;1.9698,-6.2332,0;1.4132,-6.5546,0;2.383,-4.8748,0;2.383,-5.5175,0;.5868,-6.5546,0;.0301,-6.2332,0;.0302,-4.1591,0;.5868,-3.8377,0;-1.7852,-7.3468,0;-2.428,-6.5808,0;-2.4896,-7.2852,0;-1.662,-5.938,0;-1.0192,-6.7041,0;-.383,-4.8748,0;
Duplicates	CHEMBL5191662_p7;CHEMBL5206945_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191662_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191662_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191662_p7.sdf