CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01263 (1491)

Formula C₃₇H₄₂F₂N₈O₄

MW 700.79

InChIKey RAGOYPUPXAKGKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 99

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.23

logP 4.7032

PSA 115.7

MR 194.121

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.04986

PM7_Total_Energy_ev -8709.75874

PM7_Electronic_Energy_ev -85600.88824

PM7_Dipole_Debye 3.74776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.953

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 686.24

PM7_COSMO_Volue_cubic_ang 821.16

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 7.953

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -4.2975

PM7_Electronigativity_ev 4.2975

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 2.526125871973738

OPENEYE_Name 4-[4-[4-[4-[[(3~{R},5~{R})-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(1~{S},2~{S})-1-ethyl-2-hydroxy-propyl]-1,2,4-triazol-3-one

SMILES c1cc(cc(c1C2(CC(CO2)COc3ccc(cc3)N4CCN(CC4)c5ccc(cc5)n6cnn(c6=O)C(CC)C(C)O)Cn7cncn7)F)F

Canonical_SMILES CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1CO[C@@](C1)(Cn1cncn1)c1ccc(cc1F)F)[C@@H](O)C

InChI 1/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3

InChI_3D 1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1

AuxInfo 1/0/N:31,32,35,10,4,5,2,3,6,7,8,9,1,24,25,26,27,11,23,33,28,34,12,13,21,37,29,19,16,17,15,18,14,20,36,22,30,50,51,38,39,40,43,44,41,42,45,48,46,49,47/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;d1;;;;s1;s2d3;s4d5;s6d7;s8d9;s10d11;s11d14;;;;;;s24;s25;;s23s28;s14s23;;;s29;s30;s31;s35;s32s36;s12d13;d12;d21;s13s34s39;s15s21s22;s16s24s25;s17s26s27;s22s36s40;d22;s28s30;s37;s18s33;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s48;/rC:-4.7956,8.8356,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.0001,3.0101,0;1.7349,3.0101,0;-.0001,4.0153,0;1.7349,4.0153,0;-5.7901,8.7301,0;-5.612,7.0041,0;-3.7005,11.5645,0;-2.2222,10.9076,0;-4.2064,8.0212,0;.8674,-3.508,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,4.523,0;-6.2012,7.8185,0;-4.6116,7.1013,0;1.6769,-5.0977,0;.0592,-5.0968,0;-2.4671,7.2059,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9248,7.7078,0;-1.5142,6.898,0;-2.4661,8.2059,0;.9459,-8.6427,0;-2.2835,-6.2824,0;.0014,6.023,0;-2.677,9.1834,0;.1385,-8.0526,0;-.6688,-7.4625,0;-1.4762,-6.8725,0;-2.7212,11.7742,0;-3.8061,10.5685,0;1.3684,-6.0506,0;-2.8879,10.1609,0;.8674,-4.508,0;.8674,-.4976,0;.8674,1.5126,0;.3638,-6.0497,0;-.8913,-4.7861,0;-1.5163,8.5198,0;-2.0663,-7.6798,0;.8674,5.523,0;-7.1961,7.7173,0;-4.0253,6.2912,0;-4.592,9.2922,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.4327,2.7595,0;2.1676,2.7595,0;-.4338,4.264,0;2.1686,4.264,0;-6.0832,9.1352,0;-5.8176,6.5483,0;-4.0722,11.8989,0;-1.7248,10.8563,0;2.1524,-4.9433,0;-2.5707,6.7168,0;-2.9644,7.2583,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.5534,8.0426,0;-.5533,7.3732,0;-1.7172,6.4411,0;.6508,-9.0464,0;1.2409,-8.239,0;1.3495,-8.9377,0;-2.5786,-6.6861,0;-1.9885,-5.8787,0;-2.6872,-5.9873,0;.2514,6.456,0;-.2486,5.59,0;-3.1658,9.078,0;-2.1883,9.2888,0;.4336,-7.649,0;-.1565,-8.4563,0;-.9639,-7.8662,0;-1.1811,-6.4688,0;-2.5634,-7.6261,0;

Duplicates DB01263

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01263.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01263.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01263.sdf

Formula	C₃₇H₄₂F₂N₈O₄
MW	700.79
InChIKey	RAGOYPUPXAKGKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	99
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.23
logP	4.7032
PSA	115.7
MR	194.121
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.04986
PM7_Total_Energy_ev	-8709.75874
PM7_Electronic_Energy_ev	-85600.88824
PM7_Dipole_Debye	3.74776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.953
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	686.24
PM7_COSMO_Volue_cubic_ang	821.16
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	7.953
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-4.2975
PM7_Electronigativity_ev	4.2975
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	2.526125871973738
OPENEYE_Name	4-[4-[4-[4-[[(3~{R},5~{R})-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(1~{S},2~{S})-1-ethyl-2-hydroxy-propyl]-1,2,4-triazol-3-one
SMILES	c1cc(cc(c1C2(CC(CO2)COc3ccc(cc3)N4CCN(CC4)c5ccc(cc5)n6cnn(c6=O)C(CC)C(C)O)Cn7cncn7)F)F
Canonical_SMILES	CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1CO[C@@](C1)(Cn1cncn1)c1ccc(cc1F)F)[C@@H](O)C
InChI	1/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3
InChI_3D	1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
AuxInfo	1/0/N:31,32,35,10,4,5,2,3,6,7,8,9,1,24,25,26,27,11,23,33,28,34,12,13,21,37,29,19,16,17,15,18,14,20,36,22,30,50,51,38,39,40,43,44,41,42,45,48,46,49,47/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;d1;;;;s1;s2d3;s4d5;s6d7;s8d9;s10d11;s11d14;;;;;;s24;s25;;s23s28;s14s23;;;s29;s30;s31;s35;s32s36;s12d13;d12;d21;s13s34s39;s15s21s22;s16s24s25;s17s26s27;s22s36s40;d22;s28s30;s37;s18s33;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s48;/rC:-4.7956,8.8356,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.0001,3.0101,0;1.7349,3.0101,0;-.0001,4.0153,0;1.7349,4.0153,0;-5.7901,8.7301,0;-5.612,7.0041,0;-3.7005,11.5645,0;-2.2222,10.9076,0;-4.2064,8.0212,0;.8674,-3.508,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,4.523,0;-6.2012,7.8185,0;-4.6116,7.1013,0;1.6769,-5.0977,0;.0592,-5.0968,0;-2.4671,7.2059,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9248,7.7078,0;-1.5142,6.898,0;-2.4661,8.2059,0;.9459,-8.6427,0;-2.2835,-6.2824,0;.0014,6.023,0;-2.677,9.1834,0;.1385,-8.0526,0;-.6688,-7.4625,0;-1.4762,-6.8725,0;-2.7212,11.7742,0;-3.8061,10.5685,0;1.3684,-6.0506,0;-2.8879,10.1609,0;.8674,-4.508,0;.8674,-.4976,0;.8674,1.5126,0;.3638,-6.0497,0;-.8913,-4.7861,0;-1.5163,8.5198,0;-2.0663,-7.6798,0;.8674,5.523,0;-7.1961,7.7173,0;-4.0253,6.2912,0;-4.592,9.2922,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.4327,2.7595,0;2.1676,2.7595,0;-.4338,4.264,0;2.1686,4.264,0;-6.0832,9.1352,0;-5.8176,6.5483,0;-4.0722,11.8989,0;-1.7248,10.8563,0;2.1524,-4.9433,0;-2.5707,6.7168,0;-2.9644,7.2583,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.5534,8.0426,0;-.5533,7.3732,0;-1.7172,6.4411,0;.6508,-9.0464,0;1.2409,-8.239,0;1.3495,-8.9377,0;-2.5786,-6.6861,0;-1.9885,-5.8787,0;-2.6872,-5.9873,0;.2514,6.456,0;-.2486,5.59,0;-3.1658,9.078,0;-2.1883,9.2888,0;.4336,-7.649,0;-.1565,-8.4563,0;-.9639,-7.8662,0;-1.1811,-6.4688,0;-2.5634,-7.6261,0;
Duplicates	DB01263
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01263.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01263.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01263.sdf