CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04842_p7 (5185)

Formula C₂₉H₃₂F₂N₃O

MW 476.59

InChIKey QOYHHIBFXOOADH-CWAUWHMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.28

logP 5.8513

PSA 36.78

MR 146.237

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.17342

PM7_Total_Energy_ev -5772.36295

PM7_Electronic_Energy_ev -55511.71608

PM7_Dipole_Debye 10.63902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.061

PM7_LUMO_Energy_ev -3.484

PM7_COSMO_Area_square_ang 446.66

PM7_COSMO_Volue_cubic_ang 586.59

PM7_Electron_Affinity_ev 3.484

PM7_Ionization_Energy_ev 11.061

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -7.2725

PM7_Electronigativity_ev 7.2725

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 6.980237066121156

OPENEYE_Name 8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-4-one

SMILES c1ccc(cc1)N2CNC(=O)C23CC[NH+](CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)CCC[N@@H+]1CC[C@@]2(CC1)C(=O)NCN2c1ccccc1

InChI 1/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)/p+1/fC29H32F2N3O/h32-33H/q+1

InChI_3D 1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)/p+1

AuxInfo 1/1/N:1,2,3,26,8,9,27,4,5,6,7,10,11,12,13,20,21,28,22,23,24,14,15,17,18,16,29,19,25,34,35,30,32,31,33/E:(2,3)(5,6)(8,9,10,11)(12,13,14,15)(16,17)(19,20)(22,23)(24,25)(30,31)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;;;;s20;s21;;s19s20s21;;s26;s26;s14s15s27;s19s24;s16s24s25;s22s23s28;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s29;s30;s32;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;-5.7431,-1.9037,0;-4.4169,-.7851,0;-1.5188,-4.2212,0;-2.8451,-5.3398,0;2.7242,3.2303,0;1.0768,2.6859,0;-6.3912,-1.1353,0;-5.0649,-.0167,0;-.8707,-4.9896,0;-2.197,-6.1082,0;-4.7592,-1.7247,0;-2.5027,-4.4002,0;2.0598,2.476,0;-6.0554,-.1879,0;-1.2065,-5.9369,0;2.617,-.8182,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;-2.1021,-1.773,0;-2.8666,-2.4177,0;-1.3377,-1.1283,0;-3.631,-3.0624,0;3.575,-.5016,0;2.6088,.8144,0;;2.3128,-1.7708,0;-6.7001,.5765,0;-.5618,-6.7014,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;-5.9123,-2.3742,0;-3.9245,-.6978,0;-1.3497,-3.7506,0;-3.3374,-5.4271,0;3.214,3.1302,0;.743,2.3137,0;-6.8831,-1.2249,0;-4.8937,.453,0;-.3788,-4.9,0;-2.3682,-6.5779,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-4.0132,-3.3848,0;3.981,-.7935,0;-.3831,.3213,0;

Duplicates DB04842_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04842_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04842_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04842_p7.sdf

Formula	C₂₉H₃₂F₂N₃O
MW	476.59
InChIKey	QOYHHIBFXOOADH-CWAUWHMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.28
logP	5.8513
PSA	36.78
MR	146.237
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.17342
PM7_Total_Energy_ev	-5772.36295
PM7_Electronic_Energy_ev	-55511.71608
PM7_Dipole_Debye	10.63902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.061
PM7_LUMO_Energy_ev	-3.484
PM7_COSMO_Area_square_ang	446.66
PM7_COSMO_Volue_cubic_ang	586.59
PM7_Electron_Affinity_ev	3.484
PM7_Ionization_Energy_ev	11.061
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-7.2725
PM7_Electronigativity_ev	7.2725
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	6.980237066121156
OPENEYE_Name	8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-4-one
SMILES	c1ccc(cc1)N2CNC(=O)C23CC[NH+](CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)CCC[N@@H+]1CC[C@@]2(CC1)C(=O)NCN2c1ccccc1
InChI	1/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)/p+1/fC29H32F2N3O/h32-33H/q+1
InChI_3D	1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)/p+1
AuxInfo	1/1/N:1,2,3,26,8,9,27,4,5,6,7,10,11,12,13,20,21,28,22,23,24,14,15,17,18,16,29,19,25,34,35,30,32,31,33/E:(2,3)(5,6)(8,9,10,11)(12,13,14,15)(16,17)(19,20)(22,23)(24,25)(30,31)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;;;;s20;s21;;s19s20s21;;s26;s26;s14s15s27;s19s24;s16s24s25;s22s23s28;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s29;s30;s32;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;-5.7431,-1.9037,0;-4.4169,-.7851,0;-1.5188,-4.2212,0;-2.8451,-5.3398,0;2.7242,3.2303,0;1.0768,2.6859,0;-6.3912,-1.1353,0;-5.0649,-.0167,0;-.8707,-4.9896,0;-2.197,-6.1082,0;-4.7592,-1.7247,0;-2.5027,-4.4002,0;2.0598,2.476,0;-6.0554,-.1879,0;-1.2065,-5.9369,0;2.617,-.8182,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;-2.1021,-1.773,0;-2.8666,-2.4177,0;-1.3377,-1.1283,0;-3.631,-3.0624,0;3.575,-.5016,0;2.6088,.8144,0;;2.3128,-1.7708,0;-6.7001,.5765,0;-.5618,-6.7014,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;-5.9123,-2.3742,0;-3.9245,-.6978,0;-1.3497,-3.7506,0;-3.3374,-5.4271,0;3.214,3.1302,0;.743,2.3137,0;-6.8831,-1.2249,0;-4.8937,.453,0;-.3788,-4.9,0;-2.3682,-6.5779,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-4.0132,-3.3848,0;3.981,-.7935,0;-.3831,.3213,0;
Duplicates	DB04842_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04842_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04842_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04842_p7.sdf