CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06555_p7 (5919)

Formula C₃₀H₃₂FN₂O

MW 455.6

InChIKey XWAONOGAGZNUSF-WQLTWAAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.77

logP 6.7659

PSA 18.6

MR 140.622

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.11868

PM7_Total_Energy_ev -5243.49622

PM7_Electronic_Energy_ev -52901.38577

PM7_Dipole_Debye 9.84992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.962

PM7_LUMO_Energy_ev -3.095

PM7_COSMO_Area_square_ang 426.59

PM7_COSMO_Volue_cubic_ang 571.79

PM7_Electron_Affinity_ev 3.095

PM7_Ionization_Energy_ev 10.962

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -7.0285

PM7_Electronigativity_ev 7.0285

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 6.279371075378162

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

SMILES c1ccc2c(c1)c(cn2c3ccc(cc3)F)CCCC[NH+]4CCC5(c6ccccc6CO5)CC4

Canonical_SMILES Fc1ccc(cc1)n1cc(c2c1cccc2)CCCC[N@@H+]1CC[C@@]2(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/p+1/fC30H32FN2O/h32H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:;4.9349,-10.363,0;5.5777,-9.597,0;0,1.0058,0;.868,-.4978,0;3.9501,-10.1893,0;5.2358,-8.6573,0;.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;3.6081,-9.2496,0;4.251,-8.4836,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;3.624,4.18,0;2.681,-8.8749,0;4.7113,-7.4964,0;3.1055,-6.8475,0;5.086,-6.5692,0;3.4801,-5.9203,0;3.7211,-7.6355,0;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;4.4704,-5.7812,0;2.7508,-7.8774,0;3.933,5.131,0;-.4327,-.2506,0;5.1059,-10.8328,0;6.0701,-9.6838,0;-.4337,1.2545,0;.8677,-.9978,0;3.6287,-10.5723,0;5.5572,-8.2743,0;.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;2.5431,-9.3556,0;2.1886,-8.7881,0;5.2004,-7.6003,0;4.6939,-7.9961,0;2.7709,-7.219,0;2.6814,-6.5825,0;5.4206,-6.1976,0;5.51,-6.8342,0;2.991,-5.8163,0;3.4976,-5.4206,0;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;4.9119,-5.5464,0;

Duplicates DB06555_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06555_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06555_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06555_p7.sdf

Formula	C₃₀H₃₂FN₂O
MW	455.6
InChIKey	XWAONOGAGZNUSF-WQLTWAAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.77
logP	6.7659
PSA	18.6
MR	140.622
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.11868
PM7_Total_Energy_ev	-5243.49622
PM7_Electronic_Energy_ev	-52901.38577
PM7_Dipole_Debye	9.84992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.962
PM7_LUMO_Energy_ev	-3.095
PM7_COSMO_Area_square_ang	426.59
PM7_COSMO_Volue_cubic_ang	571.79
PM7_Electron_Affinity_ev	3.095
PM7_Ionization_Energy_ev	10.962
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-7.0285
PM7_Electronigativity_ev	7.0285
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	6.279371075378162
OPENEYE_Name	1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1~{H}-isobenzofuran-3,4'-piperidin-1-ium]
SMILES	c1ccc2c(c1)c(cn2c3ccc(cc3)F)CCCC[NH+]4CCC5(c6ccccc6CO5)CC4
Canonical_SMILES	Fc1ccc(cc1)n1cc(c2c1cccc2)CCCC[N@@H+]1CC[C@@]2(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/p+1/fC30H32FN2O/h32H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:;4.9349,-10.363,0;5.5777,-9.597,0;0,1.0058,0;.868,-.4978,0;3.9501,-10.1893,0;5.2358,-8.6573,0;.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;3.6081,-9.2496,0;4.251,-8.4836,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;3.624,4.18,0;2.681,-8.8749,0;4.7113,-7.4964,0;3.1055,-6.8475,0;5.086,-6.5692,0;3.4801,-5.9203,0;3.7211,-7.6355,0;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;4.4704,-5.7812,0;2.7508,-7.8774,0;3.933,5.131,0;-.4327,-.2506,0;5.1059,-10.8328,0;6.0701,-9.6838,0;-.4337,1.2545,0;.8677,-.9978,0;3.6287,-10.5723,0;5.5572,-8.2743,0;.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;2.5431,-9.3556,0;2.1886,-8.7881,0;5.2004,-7.6003,0;4.6939,-7.9961,0;2.7709,-7.219,0;2.6814,-6.5825,0;5.4206,-6.1976,0;5.51,-6.8342,0;2.991,-5.8163,0;3.4976,-5.4206,0;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;4.9119,-5.5464,0;
Duplicates	DB06555_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06555_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06555_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06555_p7.sdf