CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06555_p0 (5918)

Formula C₃₀H₃₁FN₂O

MW 454.59

InChIKey XWAONOGAGZNUSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.77

logP 6.5517

PSA 17.4

MR 139.659

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.82491

PM7_Total_Energy_ev -5235.5615

PM7_Electronic_Energy_ev -48512.2661

PM7_Dipole_Debye 1.25366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 470.46

PM7_COSMO_Volue_cubic_ang 570.17

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -4.3955

PM7_Electronigativity_ev 4.3955

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 2.5173185993485343

OPENEYE_Name 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1~{H}-isobenzofuran-3,4'-piperidine]

SMILES c1ccc2c(c1)c(cn2c3ccc(cc3)F)CCCCN4CCC5(c6ccccc6CO5)CC4

Canonical_SMILES Fc1ccc(cc1)n1cc(c2c1cccc2)CCCCN1CCC2(CC1)OCc1c2cccc1

InChI 1/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2

InChI_3D 1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2

AuxInfo 1/0/N:2,1,3,4,28,29,27,6,5,7,8,11,12,9,10,22,23,30,24,25,13,21,17,15,20,19,14,16,18,26,34,32,31,33/E:(12,13)(14,15)(16,17)(19,20)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;;d9;s10;;d5;d6;d7s15;d13s14;d8s14;s9d10;s11d12;s15;;;s22;s23;s16s22s23;s17;s27;s28;s29;s13s18s19;s24s25s30;s21s26;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;7.5396,-8.2792,0;7.5397,-7.2792,0;0,1.0058,0;.868,-.4978,0;6.6736,-8.7791,0;6.6737,-6.7791,0;.868,1.5138,0;2.3315,3.0092,0;3.9816,2.473,0;2.6421,3.9652,0;4.2922,3.4291,0;3.2858,.5023,0;1.736,-.0012,0;5.8076,-8.2791,0;5.8076,-7.2791,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;3.624,4.18,0;4.8565,-8.588,0;5.5258,-6.2269,0;3.8785,-6.762,0;5.2168,-5.2758,0;3.5695,-5.811,0;4.8566,-6.97,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;3.9297,-4.1168,0;2.6938,1.3169,0;4.2386,-5.0679,0;4.2688,-7.779,0;3.933,5.131,0;-.4327,-.2506,0;7.9726,-8.5292,0;7.9727,-7.0292,0;-.4337,1.2545,0;.8677,-.9978,0;6.6736,-9.2791,0;6.6737,-6.2791,0;.868,2.0138,0;1.8426,2.9045,0;4.3156,2.101,0;2.3064,4.3358,0;4.7816,3.5316,0;3.7858,.5023,0;5.0599,-9.0448,0;4.4235,-8.838,0;5.9672,-5.9922,0;5.8336,-6.6209,0;3.861,-7.2617,0;3.3833,-6.8316,0;5.2343,-4.7761,0;5.7119,-5.2063,0;3.128,-6.0457,0;3.2617,-5.417,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;4.4052,-3.9623,0;3.4541,-4.2713,0;

Duplicates DB06555_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06555_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06555_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06555_p0.sdf

Formula	C₃₀H₃₁FN₂O
MW	454.59
InChIKey	XWAONOGAGZNUSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.77
logP	6.5517
PSA	17.4
MR	139.659
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.82491
PM7_Total_Energy_ev	-5235.5615
PM7_Electronic_Energy_ev	-48512.2661
PM7_Dipole_Debye	1.25366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	470.46
PM7_COSMO_Volue_cubic_ang	570.17
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-4.3955
PM7_Electronigativity_ev	4.3955
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	2.5173185993485343
OPENEYE_Name	1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1~{H}-isobenzofuran-3,4'-piperidine]
SMILES	c1ccc2c(c1)c(cn2c3ccc(cc3)F)CCCCN4CCC5(c6ccccc6CO5)CC4
Canonical_SMILES	Fc1ccc(cc1)n1cc(c2c1cccc2)CCCCN1CCC2(CC1)OCc1c2cccc1
InChI	1/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2
InChI_3D	1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2
AuxInfo	1/0/N:2,1,3,4,28,29,27,6,5,7,8,11,12,9,10,22,23,30,24,25,13,21,17,15,20,19,14,16,18,26,34,32,31,33/E:(12,13)(14,15)(16,17)(19,20)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;;d9;s10;;d5;d6;d7s15;d13s14;d8s14;s9d10;s11d12;s15;;;s22;s23;s16s22s23;s17;s27;s28;s29;s13s18s19;s24s25s30;s21s26;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;7.5396,-8.2792,0;7.5397,-7.2792,0;0,1.0058,0;.868,-.4978,0;6.6736,-8.7791,0;6.6737,-6.7791,0;.868,1.5138,0;2.3315,3.0092,0;3.9816,2.473,0;2.6421,3.9652,0;4.2922,3.4291,0;3.2858,.5023,0;1.736,-.0012,0;5.8076,-8.2791,0;5.8076,-7.2791,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;3.624,4.18,0;4.8565,-8.588,0;5.5258,-6.2269,0;3.8785,-6.762,0;5.2168,-5.2758,0;3.5695,-5.811,0;4.8566,-6.97,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;3.9297,-4.1168,0;2.6938,1.3169,0;4.2386,-5.0679,0;4.2688,-7.779,0;3.933,5.131,0;-.4327,-.2506,0;7.9726,-8.5292,0;7.9727,-7.0292,0;-.4337,1.2545,0;.8677,-.9978,0;6.6736,-9.2791,0;6.6737,-6.2791,0;.868,2.0138,0;1.8426,2.9045,0;4.3156,2.101,0;2.3064,4.3358,0;4.7816,3.5316,0;3.7858,.5023,0;5.0599,-9.0448,0;4.4235,-8.838,0;5.9672,-5.9922,0;5.8336,-6.6209,0;3.861,-7.2617,0;3.3833,-6.8316,0;5.2343,-4.7761,0;5.7119,-5.2063,0;3.128,-6.0457,0;3.2617,-5.417,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;4.4052,-3.9623,0;3.4541,-4.2713,0;
Duplicates	DB06555_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06555_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06555_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06555_p0.sdf