CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12960_p0 (10725)

Formula C₃₀H₄₀F₃N₅O₂

MW 559.68

InChIKey ZMCJFJZOSKEMOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 4.6292

PSA 61.8

MR 159.125

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.86612

PM7_Total_Energy_ev -7143.97236

PM7_Electronic_Energy_ev -70391.09299

PM7_Dipole_Debye 5.35263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 538.9

PM7_COSMO_Volue_cubic_ang 681.67

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.7374350188175307

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-1-yl]-4-methyl-1-piperidyl]methanone

SMILES c1cc(cc2c1C(C(C2)OCC)N3CCN(CC3C)C4(CCN(CC4)C(=O)c5c(ncnc5C)C)C)C(F)(F)F

Canonical_SMILES CCO[C@@H]1Cc2c([C@H]1N1CCN(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

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/t19-,25+,27+/m0/s1

AuxInfo 1/0/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)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-11.4711,-1.2855,0;-12.4624,-1.4548,0;-12.7648,.2549,0;1.7348,1.0051,0;;-11.1331,-.3383,0;-11.7808,.4329,0;-13.1093,-.6846,0;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;-11.2475,1.2872,0;-4.7751,-.0014,0;-3.9096,1.5023,0;-3.9038,-.5028,0;-3.0384,1.0009,0;-7.1378,1.4615,0;-8.1276,1.2866,0;-6.8358,-.2468,0;-10.1996,.0395,0;-10.2702,1.044,0;-7.8256,-.4217,0;-4.7735,.9986,0;-.8675,1.5026,0;.8674,-1.4976,0;-8.6895,-.9254,0;-5.3759,2.6417,0;-9.7498,4.7577,0;-9.8885,3.7674,0;-14.0943,-.8573,0;.8674,1.5126,0;1.7348,0,0;-3.0311,-.0042,0;-6.4968,.694,0;-8.4763,.3441,0;-1.513,-1.8771,0;-10.0273,2.7771,0;-14.267,.1277,0;-13.9216,-1.8422,0;-15.0792,-1.03,0;-11.1496,-1.6684,0;-12.6346,-1.9242,0;-13.0866,.6376,0;2.1685,1.2538,0;-11.0767,1.7572,0;-11.697,1.5062,0;-5.2674,.0857,0;-4.9459,-.4713,0;-3.5891,1.8861,0;-4.2323,1.8843,0;-4.2254,-.8857,0;-3.5834,-.8867,0;-2.5455,.9167,0;-2.869,1.4713,0;-6.7044,1.7109,0;-7.3086,1.9315,0;-8.1268,1.7866,0;-8.6197,1.3751,0;-6.8352,-.7468,0;-6.3432,-.3325,0;-10.0616,-.4411,0;-9.7705,1.0268,0;-7.6535,-.8912,0;-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;-8.9413,-.4935,0;-8.4376,-1.3573,0;-9.1214,-1.1773,0;-5.8454,2.4695,0;-5.548,3.1111,0;-4.9065,2.8138,0;-9.2546,4.6884,0;-10.2449,4.8271,0;-9.6804,5.2529,0;-9.3934,3.698,0;-10.3837,3.8368,0;

Duplicates DB12960_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12960_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12960_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12960_p0.sdf

Formula	C₃₀H₄₀F₃N₅O₂
MW	559.68
InChIKey	ZMCJFJZOSKEMOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	4.6292
PSA	61.8
MR	159.125
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.86612
PM7_Total_Energy_ev	-7143.97236
PM7_Electronic_Energy_ev	-70391.09299
PM7_Dipole_Debye	5.35263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	538.9
PM7_COSMO_Volue_cubic_ang	681.67
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.7374350188175307
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-1-yl]-4-methyl-1-piperidyl]methanone
SMILES	c1cc(cc2c1C(C(C2)OCC)N3CCN(CC3C)C4(CCN(CC4)C(=O)c5c(ncnc5C)C)C)C(F)(F)F
Canonical_SMILES	CCO[C@@H]1Cc2c([C@H]1N1CCN(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
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/t19-,25+,27+/m0/s1
AuxInfo	1/0/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)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-11.4711,-1.2855,0;-12.4624,-1.4548,0;-12.7648,.2549,0;1.7348,1.0051,0;;-11.1331,-.3383,0;-11.7808,.4329,0;-13.1093,-.6846,0;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;-11.2475,1.2872,0;-4.7751,-.0014,0;-3.9096,1.5023,0;-3.9038,-.5028,0;-3.0384,1.0009,0;-7.1378,1.4615,0;-8.1276,1.2866,0;-6.8358,-.2468,0;-10.1996,.0395,0;-10.2702,1.044,0;-7.8256,-.4217,0;-4.7735,.9986,0;-.8675,1.5026,0;.8674,-1.4976,0;-8.6895,-.9254,0;-5.3759,2.6417,0;-9.7498,4.7577,0;-9.8885,3.7674,0;-14.0943,-.8573,0;.8674,1.5126,0;1.7348,0,0;-3.0311,-.0042,0;-6.4968,.694,0;-8.4763,.3441,0;-1.513,-1.8771,0;-10.0273,2.7771,0;-14.267,.1277,0;-13.9216,-1.8422,0;-15.0792,-1.03,0;-11.1496,-1.6684,0;-12.6346,-1.9242,0;-13.0866,.6376,0;2.1685,1.2538,0;-11.0767,1.7572,0;-11.697,1.5062,0;-5.2674,.0857,0;-4.9459,-.4713,0;-3.5891,1.8861,0;-4.2323,1.8843,0;-4.2254,-.8857,0;-3.5834,-.8867,0;-2.5455,.9167,0;-2.869,1.4713,0;-6.7044,1.7109,0;-7.3086,1.9315,0;-8.1268,1.7866,0;-8.6197,1.3751,0;-6.8352,-.7468,0;-6.3432,-.3325,0;-10.0616,-.4411,0;-9.7705,1.0268,0;-7.6535,-.8912,0;-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;-8.9413,-.4935,0;-8.4376,-1.3573,0;-9.1214,-1.1773,0;-5.8454,2.4695,0;-5.548,3.1111,0;-4.9065,2.8138,0;-9.2546,4.6884,0;-10.2449,4.8271,0;-9.6804,5.2529,0;-9.3934,3.698,0;-10.3837,3.8368,0;
Duplicates	DB12960_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12960_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12960_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12960_p0.sdf