CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190586_p0 (2532821)

Formula C₂₅H₂₉F₂NO

MW 397.51

InChIKey XVBCIPMCIPODBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 5.1838

PSA 12.47

MR 116.005

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.28086

PM7_Total_Energy_ev -4875.53983

PM7_Electronic_Energy_ev -40446.86947

PM7_Dipole_Debye 3.31918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 412.49

PM7_COSMO_Volue_cubic_ang 487.73

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 2.5137492086681275

OPENEYE_Name 1'-[2-(3,4-difluorophenyl)ethyl]spiro[3,4,7,8,9,10-hexahydrobenzo[h]chromene-2,4'-piperidine]

SMILES c1cc2c(c3c1CCCC3)OC4(CC2)CCN(CC4)CCc5ccc(c(c5)F)F

Canonical_SMILES Fc1ccc(cc1F)CCN1CCC2(CC1)CCc1c(O2)c2CCCCc2cc1

InChI 1/C25H29F2NO/c26-22-8-5-18(17-23(22)27)10-14-28-15-12-25(13-16-28)11-9-20-7-6-19-3-1-2-4-21(19)24(20)29-25/h5-8,17H,1-4,9-16H2

InChI_3D 1S/C25H29F2NO/c26-22-8-5-18(17-23(22)27)10-14-28-15-12-25(13-16-28)11-9-20-7-6-19-3-1-2-4-21(19)24(20)29-25/h5-8,17H,1-4,9-16H2

AuxInfo 1/0/N:16,18,13,15,3,1,2,4,14,24,17,19,20,25,21,22,5,9,6,7,8,11,12,10,23,28,29,26,27/E:(12,13)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d6;s3d5;d7s8;s4;s5d11;s6;s7;s8;s13;s14;s15s16;;;s19;s20;s17s19s20;s9;s24;s21s22s25;s10s23;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;/rC:7.7884,-4.5125,0;7.7899,-3.5125,0;;-.8675,.4975,0;.8675,1.5027,0;6.9217,-5.0113,0;6.9246,-3.0113,0;6.0564,-4.51,0;.8675,.4975,0;6.0578,-3.51,0;-.8675,1.5027,0;0,2.0104,0;6.9202,-6.0113,0;6.926,-2.0113,0;5.1896,-5.0088,0;6.0535,-6.51,0;6.0607,-1.51,0;5.1882,-6.0088,0;5.1954,-1.0088,0;4.3272,-2.5075,0;4.3301,-.5075,0;3.4619,-2.0063,0;5.194,-2.0088,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;5.1925,-3.0088,0;-1.735,2.0001,0;0,3.0104,0;8.2211,-4.7632,0;8.2233,-3.2632,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.4128,-5.9252,0;7.0906,-6.4814,0;7.0977,-1.5417,0;7.4183,-2.0988,0;4.6971,-5.0949,0;5.0193,-4.5387,0;6.3743,-6.8935,0;5.7315,-6.8926,0;5.7399,-1.1265,0;6.3827,-1.1275,0;5.0165,-6.4784,0;4.6959,-5.9212,0;5.3671,-.5392,0;5.6877,-1.0963,0;4.6481,-2.891,0;4.0053,-2.8901,0;4.0093,-.124,0;4.6521,-.125,0;3.2903,-2.4759,0;2.9697,-1.9187,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;

Duplicates CHEMBL5190586_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190586_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190586_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190586_p0.sdf

Formula	C₂₅H₂₉F₂NO
MW	397.51
InChIKey	XVBCIPMCIPODBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	5.1838
PSA	12.47
MR	116.005
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.28086
PM7_Total_Energy_ev	-4875.53983
PM7_Electronic_Energy_ev	-40446.86947
PM7_Dipole_Debye	3.31918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	412.49
PM7_COSMO_Volue_cubic_ang	487.73
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	2.5137492086681275
OPENEYE_Name	1'-[2-(3,4-difluorophenyl)ethyl]spiro[3,4,7,8,9,10-hexahydrobenzo[h]chromene-2,4'-piperidine]
SMILES	c1cc2c(c3c1CCCC3)OC4(CC2)CCN(CC4)CCc5ccc(c(c5)F)F
Canonical_SMILES	Fc1ccc(cc1F)CCN1CCC2(CC1)CCc1c(O2)c2CCCCc2cc1
InChI	1/C25H29F2NO/c26-22-8-5-18(17-23(22)27)10-14-28-15-12-25(13-16-28)11-9-20-7-6-19-3-1-2-4-21(19)24(20)29-25/h5-8,17H,1-4,9-16H2
InChI_3D	1S/C25H29F2NO/c26-22-8-5-18(17-23(22)27)10-14-28-15-12-25(13-16-28)11-9-20-7-6-19-3-1-2-4-21(19)24(20)29-25/h5-8,17H,1-4,9-16H2
AuxInfo	1/0/N:16,18,13,15,3,1,2,4,14,24,17,19,20,25,21,22,5,9,6,7,8,11,12,10,23,28,29,26,27/E:(12,13)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d6;s3d5;d7s8;s4;s5d11;s6;s7;s8;s13;s14;s15s16;;;s19;s20;s17s19s20;s9;s24;s21s22s25;s10s23;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;/rC:7.7884,-4.5125,0;7.7899,-3.5125,0;;-.8675,.4975,0;.8675,1.5027,0;6.9217,-5.0113,0;6.9246,-3.0113,0;6.0564,-4.51,0;.8675,.4975,0;6.0578,-3.51,0;-.8675,1.5027,0;0,2.0104,0;6.9202,-6.0113,0;6.926,-2.0113,0;5.1896,-5.0088,0;6.0535,-6.51,0;6.0607,-1.51,0;5.1882,-6.0088,0;5.1954,-1.0088,0;4.3272,-2.5075,0;4.3301,-.5075,0;3.4619,-2.0063,0;5.194,-2.0088,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;5.1925,-3.0088,0;-1.735,2.0001,0;0,3.0104,0;8.2211,-4.7632,0;8.2233,-3.2632,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.4128,-5.9252,0;7.0906,-6.4814,0;7.0977,-1.5417,0;7.4183,-2.0988,0;4.6971,-5.0949,0;5.0193,-4.5387,0;6.3743,-6.8935,0;5.7315,-6.8926,0;5.7399,-1.1265,0;6.3827,-1.1275,0;5.0165,-6.4784,0;4.6959,-5.9212,0;5.3671,-.5392,0;5.6877,-1.0963,0;4.6481,-2.891,0;4.0053,-2.8901,0;4.0093,-.124,0;4.6521,-.125,0;3.2903,-2.4759,0;2.9697,-1.9187,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;
Duplicates	CHEMBL5190586_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190586_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190586_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190586_p0.sdf