CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192125_p7 (2534491)

Formula C₂₅H₂₄F₂NO

MW 392.47

InChIKey AAKVBHLZLFNMLC-JTCGABDFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.8

logP 5.753

PSA 13.67

MR 117.36

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.1574

PM7_Total_Energy_ev -4800.30611

PM7_Electronic_Energy_ev -38258.88388

PM7_Dipole_Debye 5.60082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.828

PM7_LUMO_Energy_ev -3.674

PM7_COSMO_Area_square_ang 402.8

PM7_COSMO_Volue_cubic_ang 473.92

PM7_Electron_Affinity_ev 3.674

PM7_Ionization_Energy_ev 10.828

PM7_Energy_Gap_ev 7.154

PM7_Global_Hardness_ev 3.577

PM7_Global_Softness_ev 0.2795638803466592

PM7_Chemical_Potential_ev -7.251

PM7_Electronigativity_ev 7.251

PM7_Back_Donation_Energy_ev -0.89425

PM7_Electrophilicity_ev 7.349315208275091

OPENEYE_Name 1'-[2-(3,4-difluorophenyl)ethyl]spiro[benzo[h]chromene-2,4'-piperidin-1-ium]

SMILES c1ccc2c(c1)ccc3c2OC4(C=C3)CC[NH+](CC4)CCc5ccc(c(c5)F)F

Canonical_SMILES Fc1ccc(cc1F)CC[N@@H+]1CC[C@]2(CC1)C=Cc1c(O2)c2ccccc2cc1

InChI 1/C25H23F2NO/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/h1-9,11,17H,10,12-16H2/p+1/fC25H24F2NO/h28H/q+1

InChI_3D 1S/C25H23F2NO/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/h1-9,11,17H,10,12-16H2/p+1

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,17,24,18,19,20,25,21,22,9,13,10,12,11,15,16,14,23,28,29,26,27/E:(12,13)(15,16)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;s12;d17;;;s19;s20;s18s19s20;s13;s24;s21s22s25;s14s23;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:9.6343,-3.9335,0;8.6492,-4.1057,0;9.9776,-2.9943,0;8.0075,-3.3387,0;9.6793,-1.2881,0;9.0377,-.5211,0;;-.8675,.4975,0;.8675,1.5027,0;9.336,-2.2273,0;8.3509,-2.3995,0;8.0526,-.6933,0;.8675,.4975,0;7.7092,-1.6325,0;-.8675,1.5027,0;0,2.0104,0;7.4109,.0736,0;6.4259,-.0986,0;5.7391,-1.977,0;5.4408,-.2708,0;4.754,-2.1492,0;4.4558,-.443,0;6.0825,-1.0378,0;1.7328,-.0038,0;2.5981,-.505,0;4.1124,-1.3822,0;6.7242,-1.8047,0;-1.735,2.0001,0;0,3.0104,0;9.9551,-4.3169,0;8.4775,-4.5753,0;10.4702,-2.9081,0;7.515,-3.4248,0;10.1719,-1.202,0;9.2094,-.0515,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.5826,.5432,0;6.105,.2849,0;5.7384,-2.477,0;6.2314,-2.0645,0;5.8742,-.0214,0;5.2705,.1993,0;4.3207,-2.3986,0;4.9244,-2.6193,0;4.4565,.057,0;3.9635,-.3555,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;3.7904,-1.7648,0;

Duplicates CHEMBL5192125_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192125_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192125_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192125_p7.sdf

Formula	C₂₅H₂₄F₂NO
MW	392.47
InChIKey	AAKVBHLZLFNMLC-JTCGABDFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.8
logP	5.753
PSA	13.67
MR	117.36
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.1574
PM7_Total_Energy_ev	-4800.30611
PM7_Electronic_Energy_ev	-38258.88388
PM7_Dipole_Debye	5.60082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.828
PM7_LUMO_Energy_ev	-3.674
PM7_COSMO_Area_square_ang	402.8
PM7_COSMO_Volue_cubic_ang	473.92
PM7_Electron_Affinity_ev	3.674
PM7_Ionization_Energy_ev	10.828
PM7_Energy_Gap_ev	7.154
PM7_Global_Hardness_ev	3.577
PM7_Global_Softness_ev	0.2795638803466592
PM7_Chemical_Potential_ev	-7.251
PM7_Electronigativity_ev	7.251
PM7_Back_Donation_Energy_ev	-0.89425
PM7_Electrophilicity_ev	7.349315208275091
OPENEYE_Name	1'-[2-(3,4-difluorophenyl)ethyl]spiro[benzo[h]chromene-2,4'-piperidin-1-ium]
SMILES	c1ccc2c(c1)ccc3c2OC4(C=C3)CC[NH+](CC4)CCc5ccc(c(c5)F)F
Canonical_SMILES	Fc1ccc(cc1F)CC[N@@H+]1CC[C@]2(CC1)C=Cc1c(O2)c2ccccc2cc1
InChI	1/C25H23F2NO/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/h1-9,11,17H,10,12-16H2/p+1/fC25H24F2NO/h28H/q+1
InChI_3D	1S/C25H23F2NO/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/h1-9,11,17H,10,12-16H2/p+1
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,17,24,18,19,20,25,21,22,9,13,10,12,11,15,16,14,23,28,29,26,27/E:(12,13)(15,16)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;s12;d17;;;s19;s20;s18s19s20;s13;s24;s21s22s25;s14s23;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:9.6343,-3.9335,0;8.6492,-4.1057,0;9.9776,-2.9943,0;8.0075,-3.3387,0;9.6793,-1.2881,0;9.0377,-.5211,0;;-.8675,.4975,0;.8675,1.5027,0;9.336,-2.2273,0;8.3509,-2.3995,0;8.0526,-.6933,0;.8675,.4975,0;7.7092,-1.6325,0;-.8675,1.5027,0;0,2.0104,0;7.4109,.0736,0;6.4259,-.0986,0;5.7391,-1.977,0;5.4408,-.2708,0;4.754,-2.1492,0;4.4558,-.443,0;6.0825,-1.0378,0;1.7328,-.0038,0;2.5981,-.505,0;4.1124,-1.3822,0;6.7242,-1.8047,0;-1.735,2.0001,0;0,3.0104,0;9.9551,-4.3169,0;8.4775,-4.5753,0;10.4702,-2.9081,0;7.515,-3.4248,0;10.1719,-1.202,0;9.2094,-.0515,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.5826,.5432,0;6.105,.2849,0;5.7384,-2.477,0;6.2314,-2.0645,0;5.8742,-.0214,0;5.2705,.1993,0;4.3207,-2.3986,0;4.9244,-2.6193,0;4.4565,.057,0;3.9635,-.3555,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;3.7904,-1.7648,0;
Duplicates	CHEMBL5192125_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192125_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192125_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192125_p7.sdf