CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11655 (9355)

Formula C₃₁H₃₆F₆N₆O₂

MW 638.66

InChIKey IHIUGIVXARLYHP-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.11

logP 7.1686

PSA 87.38

MR 160.145

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.1896

PM7_Total_Energy_ev -8795.27789

PM7_Electronic_Energy_ev -88195.3832

PM7_Dipole_Debye 5.85518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 567.21

PM7_COSMO_Volue_cubic_ang 734.25

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 3.197757696653015

OPENEYE_Name 4-[[(1~{R},5~{S})-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexanecarboxylic acid

SMILES c1c2c(c(cc1C)C)N(CCCC2N(c3nnn(n3)C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)CC5CCC(CC5)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CC[C@H](CC1)CN1CCC[C@@H](c2c1c(C)cc(c2)C)N(c1nnn(n1)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/f/h44H

InChI_3D 1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20-,22-,26-/m0/s1

AuxInfo 1/1/N:25,26,27,15,16,19,20,17,18,21,2,1,3,4,5,29,28,7,11,24,8,23,9,10,6,22,12,14,13,30,31,40,41,42,43,44,45,32,33,34,35,36,37,38,39/E:(6,7)(8,9)(13,14)(23,24)(30,31)(32,33,34,35,36,37)(44,45)/F:25,26,27,15,16,19,20,17,18,21,2,1,3,4,5,29,28,7,11,24,8,23,9,10,6,22,12,14,13,30,31,40,41,42,43,44,45,32,33,34,35,36,37,39,38/E:(6,7)(8,9)(13,14)(23,24)(30,31)(32,33,34,35,36,37)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;d3s4;s3d5;d4s5;s2;s6d11;;;;s15;;;s17;s18;s15;s6s16;s14s17s18;s19s20;s7;s11;;s8;s24;s9;s10;s13;d13;d32;s27s33s34;s12s21s29;s13s22s28;d14;s14;s30;s30;s30;s31;s31;s31;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s39;/rC:3.0895,1.006,0;3.9567,-.5076,0;-1.7552,3.774,0;-1.8905,2.0442,0;-3.3209,3.0262,0;2.222,.5029,0;3.9596,.4979,0;-1.3216,2.8729,0;-2.752,3.8549,0;-2.8931,2.1166,0;3.0837,-1.0052,0;2.2192,-.5026,0;1.2373,3.5451,0;1.6775,-8.0425,0;;.4384,.9159,0;.7457,-5.4972,0;2.2893,-6.2893,0;1.2047,-4.6028,0;2.7483,-5.395,0;.436,-.9143,0;1.429,1.1418,0;1.2904,-6.3359,0;2.2083,-4.5472,0;4.8276,.9945,0;3.0794,-2.0052,0;3.4614,4.8716,0;-.3245,2.7964,0;1.8162,-2.8417,0;-3.1816,4.7579,0;-3.4591,1.2922,0;.8988,4.4861,0;2.2375,3.5701,0;1.6919,5.0976,0;2.52,4.5342,0;1.4241,-1.1362,0;.6725,2.7199,0;.9435,-8.7217,0;2.6326,-8.3386,0;-4.0846,4.3282,0;-2.2786,5.1875,0;-3.6113,5.6609,0;-2.6347,.7262,0;-4.2835,1.8582,0;-4.0251,.4678,0;3.0902,1.506,0;4.3887,-.7594,0;-1.4722,4.1862,0;-1.6737,1.5936,0;-3.8193,3.0666,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.3797,-5.8378,0;.347,-5.1955,0;2.7669,-6.4373,0;2.226,-6.7853,0;.7266,-4.4562,0;1.2651,-4.1065,0;3.1163,-5.0565,0;3.1461,-5.6978,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.821,1.4522,0;.8298,-6.5303,0;2.6695,-4.3541,0;5.0759,.5605,0;5.2616,1.2428,0;4.5793,1.4285,0;2.5794,-2.0031,0;3.5794,-2.0073,0;3.0773,-2.5052,0;3.6301,4.4009,0;3.2927,5.3423,0;3.9321,5.0403,0;-.2863,3.2949,0;-.3628,2.2978,0;1.3289,-2.9537,0;2.3035,-2.7297,0;2.7432,-8.8262,0;

Duplicates DB11655

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11655.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11655.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11655.sdf

Formula	C₃₁H₃₆F₆N₆O₂
MW	638.66
InChIKey	IHIUGIVXARLYHP-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.11
logP	7.1686
PSA	87.38
MR	160.145
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.1896
PM7_Total_Energy_ev	-8795.27789
PM7_Electronic_Energy_ev	-88195.3832
PM7_Dipole_Debye	5.85518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	567.21
PM7_COSMO_Volue_cubic_ang	734.25
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	3.197757696653015
OPENEYE_Name	4-[[(1~{R},5~{S})-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexanecarboxylic acid
SMILES	c1c2c(c(cc1C)C)N(CCCC2N(c3nnn(n3)C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)CC5CCC(CC5)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CC[C@H](CC1)CN1CCC[C@@H](c2c1c(C)cc(c2)C)N(c1nnn(n1)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/f/h44H
InChI_3D	1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20-,22-,26-/m0/s1
AuxInfo	1/1/N:25,26,27,15,16,19,20,17,18,21,2,1,3,4,5,29,28,7,11,24,8,23,9,10,6,22,12,14,13,30,31,40,41,42,43,44,45,32,33,34,35,36,37,38,39/E:(6,7)(8,9)(13,14)(23,24)(30,31)(32,33,34,35,36,37)(44,45)/F:25,26,27,15,16,19,20,17,18,21,2,1,3,4,5,29,28,7,11,24,8,23,9,10,6,22,12,14,13,30,31,40,41,42,43,44,45,32,33,34,35,36,37,39,38/E:(6,7)(8,9)(13,14)(23,24)(30,31)(32,33,34,35,36,37)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;d3s4;s3d5;d4s5;s2;s6d11;;;;s15;;;s17;s18;s15;s6s16;s14s17s18;s19s20;s7;s11;;s8;s24;s9;s10;s13;d13;d32;s27s33s34;s12s21s29;s13s22s28;d14;s14;s30;s30;s30;s31;s31;s31;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s39;/rC:3.0895,1.006,0;3.9567,-.5076,0;-1.7552,3.774,0;-1.8905,2.0442,0;-3.3209,3.0262,0;2.222,.5029,0;3.9596,.4979,0;-1.3216,2.8729,0;-2.752,3.8549,0;-2.8931,2.1166,0;3.0837,-1.0052,0;2.2192,-.5026,0;1.2373,3.5451,0;1.6775,-8.0425,0;;.4384,.9159,0;.7457,-5.4972,0;2.2893,-6.2893,0;1.2047,-4.6028,0;2.7483,-5.395,0;.436,-.9143,0;1.429,1.1418,0;1.2904,-6.3359,0;2.2083,-4.5472,0;4.8276,.9945,0;3.0794,-2.0052,0;3.4614,4.8716,0;-.3245,2.7964,0;1.8162,-2.8417,0;-3.1816,4.7579,0;-3.4591,1.2922,0;.8988,4.4861,0;2.2375,3.5701,0;1.6919,5.0976,0;2.52,4.5342,0;1.4241,-1.1362,0;.6725,2.7199,0;.9435,-8.7217,0;2.6326,-8.3386,0;-4.0846,4.3282,0;-2.2786,5.1875,0;-3.6113,5.6609,0;-2.6347,.7262,0;-4.2835,1.8582,0;-4.0251,.4678,0;3.0902,1.506,0;4.3887,-.7594,0;-1.4722,4.1862,0;-1.6737,1.5936,0;-3.8193,3.0666,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.3797,-5.8378,0;.347,-5.1955,0;2.7669,-6.4373,0;2.226,-6.7853,0;.7266,-4.4562,0;1.2651,-4.1065,0;3.1163,-5.0565,0;3.1461,-5.6978,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.821,1.4522,0;.8298,-6.5303,0;2.6695,-4.3541,0;5.0759,.5605,0;5.2616,1.2428,0;4.5793,1.4285,0;2.5794,-2.0031,0;3.5794,-2.0073,0;3.0773,-2.5052,0;3.6301,4.4009,0;3.2927,5.3423,0;3.9321,5.0403,0;-.2863,3.2949,0;-.3628,2.2978,0;1.3289,-2.9537,0;2.3035,-2.7297,0;2.7432,-8.8262,0;
Duplicates	DB11655
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11655.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11655.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11655.sdf