CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06295 (5776)

Formula C₃₅H₃₉F₂N₇O₄

MW 659.74

InChIKey AEKNYBWUEYNWMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 93

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.19

logP 5.0136

PSA 88.43

MR 189.021

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.49149

PM7_Total_Energy_ev -8238.17667

PM7_Electronic_Energy_ev -79577.28943

PM7_Dipole_Debye 6.5003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.495

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 643.24

PM7_COSMO_Volue_cubic_ang 775.58

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 7.495

PM7_Energy_Gap_ev 6.635

PM7_Global_Hardness_ev 3.3175

PM7_Global_Softness_ev 0.30143180105501133

PM7_Chemical_Potential_ev -4.1775

PM7_Electronigativity_ev 4.1775

PM7_Back_Donation_Energy_ev -0.829375

PM7_Electrophilicity_ev 2.630219480030143

OPENEYE_Name 1-[4-[4-[4-[[(2~{S},4~{R})-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-isopropyl-imidazolidin-2-one

SMILES c1cc(cc(c1C2(COC(O2)COc3ccc(cc3)N4CCN(CC4)c5ccc(cc5)N6C(=O)N(CC6)C(C)C)Cn7cncn7)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]1(CO[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N1CCN(C1=O)C(C)C)Cn1cncn1

InChI 1/C35H39F2N7O4/c1-25(2)43-17-18-44(34(43)45)29-6-4-27(5-7-29)40-13-15-41(16-14-40)28-8-10-30(11-9-28)46-20-33-47-22-35(48-33,21-42-24-38-23-39-42)31-12-3-26(36)19-32(31)37/h3-12,19,23-25,33H,13-18,20-22H2,1-2H3

InChI_3D 1S/C35H39F2N7O4/c1-25(2)43-17-18-44(34(43)45)29-6-4-27(5-7-29)40-13-15-41(16-14-40)28-8-10-30(11-9-28)46-20-33-47-22-35(48-33,21-42-24-38-23-39-42)31-12-3-26(36)19-32(31)37/h3-12,19,23-25,33H,13-18,20-22H2,1-2H3/t33-,35+/m0/s1

AuxInfo 1/0/N:31,32,10,4,5,2,3,6,7,8,9,1,23,24,25,26,27,22,11,33,34,28,12,13,35,19,16,17,15,18,14,20,29,21,30,47,48,36,37,40,41,38,42,39,43,46,44,45/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;d1;;;;s1;s2d3;s4d5;s6d7;s8d9;s10d11;s11d14;;;;;s23;s24;s22;;;s14s28;;;s29;s30;s31s32;s12d13;d12;s13s34s37;s15s21s22;s16s23s24;s17s25s26;s21s27s35;d21;s28s29;s29s30;s18s33;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;/rC:-1.6353,10.9277,0;-.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;-2.0423,11.8412,0;-3.6292,11.1394,0;1.2984,10.7276,0;1.1295,9.1188,0;-2.2282,10.116,0;.8674,-3.508,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,4.523,0;-3.0363,11.9511,0;-3.2282,10.2178,0;1.6784,-5.0958,0;.0566,-5.0957,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.367,-6.0463,0;-2.4674,8.2101,0;-1.5142,6.898,0;-1.5158,8.5176,0;1.5815,-8.055,0;3.2027,-6.8838,0;.0014,6.023,0;-.651,9.0197,0;2.3921,-7.4694,0;1.7999,9.8608,0;.3184,10.5209,0;.2138,9.5218,0;.8674,-4.508,0;.8674,-.4976,0;.8674,1.5126,0;1.3673,-6.0509,0;2.6294,-4.7866,0;-2.4664,7.2087,0;-.9243,7.711,0;.8674,5.523,0;-3.4393,12.8663,0;-3.818,9.4103,0;-1.1381,10.8749,0;-.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;-1.7474,12.2449,0;-4.1262,11.1945,0;1.5019,11.1843,0;1.2341,8.6299,0;-.1933,-4.6626,0;-.4001,-5.2993,0;-.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;-.1221,-6.15,0;.418,-6.5437,0;-2.9646,8.1578,0;-2.571,8.6993,0;-1.7178,6.4414,0;1.8743,-8.4603,0;1.2887,-7.6497,0;1.1762,-8.3478,0;3.4955,-7.2891,0;3.608,-6.591,0;2.9099,-6.4785,0;.2514,6.456,0;-.2486,5.59,0;-.902,9.4521,0;-.3999,8.5873,0;2.6849,-7.8747,0;

Duplicates DB06295

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06295.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06295.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06295.sdf

Formula	C₃₅H₃₉F₂N₇O₄
MW	659.74
InChIKey	AEKNYBWUEYNWMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	93
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.19
logP	5.0136
PSA	88.43
MR	189.021
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.49149
PM7_Total_Energy_ev	-8238.17667
PM7_Electronic_Energy_ev	-79577.28943
PM7_Dipole_Debye	6.5003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.495
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	643.24
PM7_COSMO_Volue_cubic_ang	775.58
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	7.495
PM7_Energy_Gap_ev	6.635
PM7_Global_Hardness_ev	3.3175
PM7_Global_Softness_ev	0.30143180105501133
PM7_Chemical_Potential_ev	-4.1775
PM7_Electronigativity_ev	4.1775
PM7_Back_Donation_Energy_ev	-0.829375
PM7_Electrophilicity_ev	2.630219480030143
OPENEYE_Name	1-[4-[4-[4-[[(2~{S},4~{R})-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-isopropyl-imidazolidin-2-one
SMILES	c1cc(cc(c1C2(COC(O2)COc3ccc(cc3)N4CCN(CC4)c5ccc(cc5)N6C(=O)N(CC6)C(C)C)Cn7cncn7)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]1(CO[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N1CCN(C1=O)C(C)C)Cn1cncn1
InChI	1/C35H39F2N7O4/c1-25(2)43-17-18-44(34(43)45)29-6-4-27(5-7-29)40-13-15-41(16-14-40)28-8-10-30(11-9-28)46-20-33-47-22-35(48-33,21-42-24-38-23-39-42)31-12-3-26(36)19-32(31)37/h3-12,19,23-25,33H,13-18,20-22H2,1-2H3
InChI_3D	1S/C35H39F2N7O4/c1-25(2)43-17-18-44(34(43)45)29-6-4-27(5-7-29)40-13-15-41(16-14-40)28-8-10-30(11-9-28)46-20-33-47-22-35(48-33,21-42-24-38-23-39-42)31-12-3-26(36)19-32(31)37/h3-12,19,23-25,33H,13-18,20-22H2,1-2H3/t33-,35+/m0/s1
AuxInfo	1/0/N:31,32,10,4,5,2,3,6,7,8,9,1,23,24,25,26,27,22,11,33,34,28,12,13,35,19,16,17,15,18,14,20,29,21,30,47,48,36,37,40,41,38,42,39,43,46,44,45/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;d1;;;;s1;s2d3;s4d5;s6d7;s8d9;s10d11;s11d14;;;;;s23;s24;s22;;;s14s28;;;s29;s30;s31s32;s12d13;d12;s13s34s37;s15s21s22;s16s23s24;s17s25s26;s21s27s35;d21;s28s29;s29s30;s18s33;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;/rC:-1.6353,10.9277,0;-.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;-2.0423,11.8412,0;-3.6292,11.1394,0;1.2984,10.7276,0;1.1295,9.1188,0;-2.2282,10.116,0;.8674,-3.508,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,4.523,0;-3.0363,11.9511,0;-3.2282,10.2178,0;1.6784,-5.0958,0;.0566,-5.0957,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.367,-6.0463,0;-2.4674,8.2101,0;-1.5142,6.898,0;-1.5158,8.5176,0;1.5815,-8.055,0;3.2027,-6.8838,0;.0014,6.023,0;-.651,9.0197,0;2.3921,-7.4694,0;1.7999,9.8608,0;.3184,10.5209,0;.2138,9.5218,0;.8674,-4.508,0;.8674,-.4976,0;.8674,1.5126,0;1.3673,-6.0509,0;2.6294,-4.7866,0;-2.4664,7.2087,0;-.9243,7.711,0;.8674,5.523,0;-3.4393,12.8663,0;-3.818,9.4103,0;-1.1381,10.8749,0;-.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;-1.7474,12.2449,0;-4.1262,11.1945,0;1.5019,11.1843,0;1.2341,8.6299,0;-.1933,-4.6626,0;-.4001,-5.2993,0;-.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;-.1221,-6.15,0;.418,-6.5437,0;-2.9646,8.1578,0;-2.571,8.6993,0;-1.7178,6.4414,0;1.8743,-8.4603,0;1.2887,-7.6497,0;1.1762,-8.3478,0;3.4955,-7.2891,0;3.608,-6.591,0;2.9099,-6.4785,0;.2514,6.456,0;-.2486,5.59,0;-.902,9.4521,0;-.3999,8.5873,0;2.6849,-7.8747,0;
Duplicates	DB06295
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06295.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06295.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06295.sdf