CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04842_p0 (5184)

Formula C₂₉H₃₁F₂N₃O

MW 475.58

InChIKey QOYHHIBFXOOADH-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.28

logP 5.6371

PSA 35.58

MR 145.275

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.52233

PM7_Total_Energy_ev -5764.90212

PM7_Electronic_Energy_ev -53794.2427

PM7_Dipole_Debye 3.30481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.37

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 463.44

PM7_COSMO_Volue_cubic_ang 585.95

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 8.37

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -4.288

PM7_Electronigativity_ev 4.288

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 2.2521979421852034

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

SMILES c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC2(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)/f/h32H

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)

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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;-4.8706,2.2407,0;-3.1356,2.2431,0;-3.1294,-2.2519,0;-4.8644,-2.2543,0;2.7242,3.2303,0;1.0768,2.6859,0;-4.872,3.2459,0;-3.137,3.2483,0;-3.128,-3.2571,0;-4.863,-3.2595,0;-4.0024,1.7444,0;-3.9976,-1.7556,0;2.0598,2.476,0;-4.0052,3.7548,0;-3.9947,-3.766,0;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,-.0028,0;-3,-.0042,0;-1,-.0014,0;-4,-.0056,0;3.575,-.5016,0;2.6088,.8144,0;;2.3128,-1.7708,0;-4.0066,4.7548,0;-3.9933,-4.766,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;-5.3029,1.9895,0;-2.7026,1.9931,0;-2.6971,-2.0006,0;-5.2974,-2.0043,0;3.214,3.1302,0;.743,2.3137,0;-5.3061,3.494,0;-2.7036,3.4976,0;-2.6939,-3.5052,0;-5.2964,-3.5088,0;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;-2.0007,.4972,0;-1.9993,-.5028,0;-2.9993,-.5042,0;-3.0007,.4958,0;-1.0007,.4986,0;-.9993,-.5014,0;-4.5,-.0063,0;3.981,-.7935,0;

Duplicates DB04842_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04842_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04842_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04842_p0.sdf

Formula	C₂₉H₃₁F₂N₃O
MW	475.58
InChIKey	QOYHHIBFXOOADH-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.28
logP	5.6371
PSA	35.58
MR	145.275
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.52233
PM7_Total_Energy_ev	-5764.90212
PM7_Electronic_Energy_ev	-53794.2427
PM7_Dipole_Debye	3.30481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.37
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	463.44
PM7_COSMO_Volue_cubic_ang	585.95
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	8.37
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-4.288
PM7_Electronigativity_ev	4.288
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	2.2521979421852034
OPENEYE_Name	8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES	c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC2(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)/f/h32H
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)
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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;-4.8706,2.2407,0;-3.1356,2.2431,0;-3.1294,-2.2519,0;-4.8644,-2.2543,0;2.7242,3.2303,0;1.0768,2.6859,0;-4.872,3.2459,0;-3.137,3.2483,0;-3.128,-3.2571,0;-4.863,-3.2595,0;-4.0024,1.7444,0;-3.9976,-1.7556,0;2.0598,2.476,0;-4.0052,3.7548,0;-3.9947,-3.766,0;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,-.0028,0;-3,-.0042,0;-1,-.0014,0;-4,-.0056,0;3.575,-.5016,0;2.6088,.8144,0;;2.3128,-1.7708,0;-4.0066,4.7548,0;-3.9933,-4.766,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;-5.3029,1.9895,0;-2.7026,1.9931,0;-2.6971,-2.0006,0;-5.2974,-2.0043,0;3.214,3.1302,0;.743,2.3137,0;-5.3061,3.494,0;-2.7036,3.4976,0;-2.6939,-3.5052,0;-5.2964,-3.5088,0;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;-2.0007,.4972,0;-1.9993,-.5028,0;-2.9993,-.5042,0;-3.0007,.4958,0;-1.0007,.4986,0;-.9993,-.5014,0;-4.5,-.0063,0;3.981,-.7935,0;
Duplicates	DB04842_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04842_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04842_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04842_p0.sdf