CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186122_p7 (2527953)

Formula C₂₅H₂₆NO₂

MW 372.49

InChIKey RLHDPSBGJPJLKS-WPXNYXCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 4.44

logP 5.0344

PSA 30.74

MR 117.547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.51317

PM7_Total_Energy_ev -4191.85859

PM7_Electronic_Energy_ev -36477.09856

PM7_Dipole_Debye 9.77261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.04

PM7_LUMO_Energy_ev -3.685

PM7_COSMO_Area_square_ang 393.62

PM7_COSMO_Volue_cubic_ang 465.32

PM7_Electron_Affinity_ev 3.685

PM7_Ionization_Energy_ev 11.04

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -7.3625

PM7_Electronigativity_ev 7.3625

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 7.3700076478586

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

SMILES c1ccc(cc1)CC[NH+]2CCC3(CC(=O)c4ccc5ccccc5c4O3)CC2

Canonical_SMILES O=C1C[C@@]2(CC[N@H+](CC2)CCc2ccccc2)Oc2c1ccc1c2cccc1

InChI 1/C25H25NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11H,12-18H2/p+1/fC25H26NO2/h26H/q+1

InChI_3D 1S/C25H25NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11H,12-18H2/p+1

AuxInfo 1/1/N:1,4,5,2,3,10,11,6,7,8,9,24,19,20,25,21,22,18,15,12,13,14,17,16,23,26,27,28/E:(2,3)(6,7)(13,14)(16,17)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;d6s8;d7s12;s9;d10s11;s13d14;s14;s17;;;s19;s20;s18s19s20;s15;s24;s21s22s25;d17;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:;.5603,11.8173,0;-.0825,11.0513,0;-.8675,.4975,0;.8675,.4975,0;1.5451,11.6437,0;.2595,10.1116,0;2.8719,10.5303,0;3.2139,9.5906,0;-.8675,1.5027,0;.8675,1.5027,0;1.8871,10.704,0;1.2443,9.9379,0;2.5711,8.8246,0;0,2.0104,0;1.5863,8.9982,0;2.9132,7.8849,0;2.2704,7.1188,0;.3008,7.4661,0;1.6276,6.3528,0;-.342,6.7001,0;.9848,5.5868,0;1.2856,7.2925,0;0,3.0104,0;0,4.0104,0;0,5.7604,0;3.898,7.7112,0;.9436,8.2322,0;0,-.5,0;.3893,12.2872,0;-.5749,11.1381,0;-1.3001,.2469,0;1.3001,.2469,0;1.8665,12.0267,0;-.0619,9.7285,0;3.1933,10.9133,0;3.7063,9.5038,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7034,6.8688,0;2.0994,6.649,0;-.1322,7.7161,0;.4718,7.936,0;2.0606,6.6028,0;1.949,5.9698,0;-.775,6.4501,0;-.6634,7.0831,0;1.4178,5.3368,0;.8138,5.1169,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.4924,5.6736,0;

Duplicates CHEMBL5186122_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186122_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186122_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186122_p7.sdf

Formula	C₂₅H₂₆NO₂
MW	372.49
InChIKey	RLHDPSBGJPJLKS-WPXNYXCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	4.44
logP	5.0344
PSA	30.74
MR	117.547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.51317
PM7_Total_Energy_ev	-4191.85859
PM7_Electronic_Energy_ev	-36477.09856
PM7_Dipole_Debye	9.77261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.04
PM7_LUMO_Energy_ev	-3.685
PM7_COSMO_Area_square_ang	393.62
PM7_COSMO_Volue_cubic_ang	465.32
PM7_Electron_Affinity_ev	3.685
PM7_Ionization_Energy_ev	11.04
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-7.3625
PM7_Electronigativity_ev	7.3625
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	7.3700076478586
OPENEYE_Name	1'-(2-phenylethyl)spiro[3~{H}-benzo[h]chromene-2,4'-piperidin-1-ium]-4-one
SMILES	c1ccc(cc1)CC[NH+]2CCC3(CC(=O)c4ccc5ccccc5c4O3)CC2
Canonical_SMILES	O=C1C[C@@]2(CC[N@H+](CC2)CCc2ccccc2)Oc2c1ccc1c2cccc1
InChI	1/C25H25NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11H,12-18H2/p+1/fC25H26NO2/h26H/q+1
InChI_3D	1S/C25H25NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11H,12-18H2/p+1
AuxInfo	1/1/N:1,4,5,2,3,10,11,6,7,8,9,24,19,20,25,21,22,18,15,12,13,14,17,16,23,26,27,28/E:(2,3)(6,7)(13,14)(16,17)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;d6s8;d7s12;s9;d10s11;s13d14;s14;s17;;;s19;s20;s18s19s20;s15;s24;s21s22s25;d17;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:;.5603,11.8173,0;-.0825,11.0513,0;-.8675,.4975,0;.8675,.4975,0;1.5451,11.6437,0;.2595,10.1116,0;2.8719,10.5303,0;3.2139,9.5906,0;-.8675,1.5027,0;.8675,1.5027,0;1.8871,10.704,0;1.2443,9.9379,0;2.5711,8.8246,0;0,2.0104,0;1.5863,8.9982,0;2.9132,7.8849,0;2.2704,7.1188,0;.3008,7.4661,0;1.6276,6.3528,0;-.342,6.7001,0;.9848,5.5868,0;1.2856,7.2925,0;0,3.0104,0;0,4.0104,0;0,5.7604,0;3.898,7.7112,0;.9436,8.2322,0;0,-.5,0;.3893,12.2872,0;-.5749,11.1381,0;-1.3001,.2469,0;1.3001,.2469,0;1.8665,12.0267,0;-.0619,9.7285,0;3.1933,10.9133,0;3.7063,9.5038,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7034,6.8688,0;2.0994,6.649,0;-.1322,7.7161,0;.4718,7.936,0;2.0606,6.6028,0;1.949,5.9698,0;-.775,6.4501,0;-.6634,7.0831,0;1.4178,5.3368,0;.8138,5.1169,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.4924,5.6736,0;
Duplicates	CHEMBL5186122_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186122_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186122_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186122_p7.sdf