CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12960_p7 (10726)

Formula C₃₀H₄₁F₃N₅O₂

MW 560.69

InChIKey ZMCJFJZOSKEMOM-LAJBFWCTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 4.8434

PSA 63

MR 160.088

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.83836

PM7_Total_Energy_ev -7151.16866

PM7_Electronic_Energy_ev -71026.06257

PM7_Dipole_Debye 12.59818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.403

PM7_LUMO_Energy_ev -4.183

PM7_COSMO_Area_square_ang 539.5

PM7_COSMO_Volue_cubic_ang 686.08

PM7_Electron_Affinity_ev 4.183

PM7_Ionization_Energy_ev 11.403

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -7.793

PM7_Electronigativity_ev 7.793

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 8.411474930747923

OPENEYE_Name (4,6-dimethylpyrimidin-5-yl)-[4-[(1~{R},3~{S},4~{R})-4-[(1~{R},2~{R})-2-ethoxy-5-(trifluoromethyl)indan-1-yl]-3-methyl-piperazin-4-ium-1-yl]-4-methyl-1-piperidyl]methanone

SMILES c1cc(cc2c1C(C(C2)OCC)[NH+]3CCN(CC3C)C4(CCN(CC4)C(=O)c5c(ncnc5C)C)C)C(F)(F)F

Canonical_SMILES CCO[C@@H]1Cc2c([C@H]1[N@@H+]1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)ccc(c2)C(F)(F)F

InChI 1/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/p+1/fC30H41F3N5O2/h38H/q+1

InChI_3D 1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/p+1/t19-,25+,27+/m0/s1

AuxInfo 1/1/N:28,26,24,25,27,29,2,1,13,14,15,16,17,18,3,12,19,4,22,9,10,7,8,6,21,5,20,11,23,30,38,39,40,31,32,33,34,35,36,37/E:(3,4)(9,10)(11,12)(20,21)(31,32,33)(34,35)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d5;s5;s5;s7;;;s13;s14;;s17;;s6;s12s20;s19;s13s14;s9;s10;s22;s23;;s28;s8;d4s9;s4d10;s11s15s16;s17s19s23;s18s20s22;d11;s21s29;s30;s30;s30;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;/rC:-9.3385,-.9891,0;-9.9356,-1.7983,0;-11.3387,-.7756,0;1.7348,1.0051,0;;-9.7514,-.0721,0;-10.7528,.0348,0;-10.9357,-1.6916,0;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;-10.9607,1.0202,0;-4.125,-.3755,0;-3.2596,1.1282,0;-3.2538,-.8769,0;-2.3884,.6268,0;-6.4878,1.0874,0;-7.4775,.9125,0;-6.1858,-.6209,0;-9.3405,.8473,0;-10.0877,1.5224,0;-7.1756,-.7958,0;-4.1235,.6245,0;-.8675,1.5026,0;.8674,-1.4976,0;-6.5732,-2.4389,0;-4.7259,2.2675,0;-7.2967,4.027,0;-8.041,3.3591,0;-11.526,-2.4988,0;.8674,1.5126,0;1.7348,0,0;-2.381,-.3783,0;-5.8468,.3199,0;-7.8263,-.03,0;-1.513,-1.8771,0;-8.7852,2.6912,0;-12.3332,-1.9086,0;-10.7187,-3.089,0;-12.1162,-3.3061,0;-8.8413,-1.0421,0;-9.7343,-2.256,0;-11.8359,-.7228,0;2.1685,1.2538,0;-11.1634,1.4773,0;-11.4365,.8664,0;-4.6174,-.2884,0;-4.2958,-.8454,0;-2.9391,1.512,0;-3.5823,1.5102,0;-3.5754,-1.2598,0;-2.9334,-1.2608,0;-1.8955,.5426,0;-2.2189,1.0972,0;-6.0544,1.3368,0;-6.6585,1.5574,0;-7.4768,1.4125,0;-7.9696,1.001,0;-6.1851,-1.1209,0;-5.6932,-.7066,0;-9.046,1.2513,0;-10.3809,1.9274,0;-7.6075,-1.0477,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;-7.0426,-2.611,0;-6.1037,-2.2668,0;-6.4011,-2.9083,0;-4.2565,2.4397,0;-5.1953,2.0954,0;-4.898,2.737,0;-6.9628,3.6548,0;-7.6306,4.3991,0;-6.9246,4.3609,0;-8.3749,3.7312,0;-7.707,2.9869,0;-8.1468,-.4138,0;

Duplicates DB12960_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12960_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12960_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12960_p7.sdf

Formula	C₃₀H₄₁F₃N₅O₂
MW	560.69
InChIKey	ZMCJFJZOSKEMOM-LAJBFWCTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	4.8434
PSA	63
MR	160.088
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.83836
PM7_Total_Energy_ev	-7151.16866
PM7_Electronic_Energy_ev	-71026.06257
PM7_Dipole_Debye	12.59818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.403
PM7_LUMO_Energy_ev	-4.183
PM7_COSMO_Area_square_ang	539.5
PM7_COSMO_Volue_cubic_ang	686.08
PM7_Electron_Affinity_ev	4.183
PM7_Ionization_Energy_ev	11.403
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-7.793
PM7_Electronigativity_ev	7.793
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	8.411474930747923
OPENEYE_Name	(4,6-dimethylpyrimidin-5-yl)-[4-[(1~{R},3~{S},4~{R})-4-[(1~{R},2~{R})-2-ethoxy-5-(trifluoromethyl)indan-1-yl]-3-methyl-piperazin-4-ium-1-yl]-4-methyl-1-piperidyl]methanone
SMILES	c1cc(cc2c1C(C(C2)OCC)[NH+]3CCN(CC3C)C4(CCN(CC4)C(=O)c5c(ncnc5C)C)C)C(F)(F)F
Canonical_SMILES	CCO[C@@H]1Cc2c([C@H]1[N@@H+]1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)ccc(c2)C(F)(F)F
InChI	1/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/p+1/fC30H41F3N5O2/h38H/q+1
InChI_3D	1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/p+1/t19-,25+,27+/m0/s1
AuxInfo	1/1/N:28,26,24,25,27,29,2,1,13,14,15,16,17,18,3,12,19,4,22,9,10,7,8,6,21,5,20,11,23,30,38,39,40,31,32,33,34,35,36,37/E:(3,4)(9,10)(11,12)(20,21)(31,32,33)(34,35)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d5;s5;s5;s7;;;s13;s14;;s17;;s6;s12s20;s19;s13s14;s9;s10;s22;s23;;s28;s8;d4s9;s4d10;s11s15s16;s17s19s23;s18s20s22;d11;s21s29;s30;s30;s30;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;/rC:-9.3385,-.9891,0;-9.9356,-1.7983,0;-11.3387,-.7756,0;1.7348,1.0051,0;;-9.7514,-.0721,0;-10.7528,.0348,0;-10.9357,-1.6916,0;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;-10.9607,1.0202,0;-4.125,-.3755,0;-3.2596,1.1282,0;-3.2538,-.8769,0;-2.3884,.6268,0;-6.4878,1.0874,0;-7.4775,.9125,0;-6.1858,-.6209,0;-9.3405,.8473,0;-10.0877,1.5224,0;-7.1756,-.7958,0;-4.1235,.6245,0;-.8675,1.5026,0;.8674,-1.4976,0;-6.5732,-2.4389,0;-4.7259,2.2675,0;-7.2967,4.027,0;-8.041,3.3591,0;-11.526,-2.4988,0;.8674,1.5126,0;1.7348,0,0;-2.381,-.3783,0;-5.8468,.3199,0;-7.8263,-.03,0;-1.513,-1.8771,0;-8.7852,2.6912,0;-12.3332,-1.9086,0;-10.7187,-3.089,0;-12.1162,-3.3061,0;-8.8413,-1.0421,0;-9.7343,-2.256,0;-11.8359,-.7228,0;2.1685,1.2538,0;-11.1634,1.4773,0;-11.4365,.8664,0;-4.6174,-.2884,0;-4.2958,-.8454,0;-2.9391,1.512,0;-3.5823,1.5102,0;-3.5754,-1.2598,0;-2.9334,-1.2608,0;-1.8955,.5426,0;-2.2189,1.0972,0;-6.0544,1.3368,0;-6.6585,1.5574,0;-7.4768,1.4125,0;-7.9696,1.001,0;-6.1851,-1.1209,0;-5.6932,-.7066,0;-9.046,1.2513,0;-10.3809,1.9274,0;-7.6075,-1.0477,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;-7.0426,-2.611,0;-6.1037,-2.2668,0;-6.4011,-2.9083,0;-4.2565,2.4397,0;-5.1953,2.0954,0;-4.898,2.737,0;-6.9628,3.6548,0;-7.6306,4.3991,0;-6.9246,4.3609,0;-8.3749,3.7312,0;-7.707,2.9869,0;-8.1468,-.4138,0;
Duplicates	DB12960_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12960_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12960_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12960_p7.sdf