CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191150_p7 (2533443)

Formula C₃₁H₃₇F₃N₅O₄

MW 600.66

InChIKey WEVWZDLLSSCYLV-PEVQFTHNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.88

logP 3.6975

PSA 89.06

MR 166.99

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.07342

PM7_Total_Energy_ev -7811.59373

PM7_Electronic_Energy_ev -78216.96408

PM7_Dipole_Debye 7.28595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.723

PM7_LUMO_Energy_ev -3.537

PM7_COSMO_Area_square_ang 559.95

PM7_COSMO_Volue_cubic_ang 704.34

PM7_Electron_Affinity_ev 3.537

PM7_Ionization_Energy_ev 11.723

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -7.63

PM7_Electronigativity_ev 7.63

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 7.111763987295382

OPENEYE_Name ~{N}-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-3-[4-(4-isopropylbenzoyl)piperazin-1-ium-1-yl]-~{N}-[[2-(trifluoromethyl)phenyl]methyl]propanamide

SMILES c1ccc(c(c1)CN(c2cn(c(=O)n(c2=O)C)C)C(=O)CC[NH+]3CCN(CC3)C(=O)c4ccc(cc4)C(C)C)C(F)(F)F

Canonical_SMILES CC(c1ccc(cc1)C(=O)N1CC[NH+](CC1)CCC(=O)N(c1cn(C)c(=O)n(c1=O)C)Cc1ccccc1C(F)(F)F)C

InChI 1/C31H36F3N5O4/c1-21(2)22-9-11-23(12-10-22)28(41)38-17-15-37(16-18-38)14-13-27(40)39(26-20-35(3)30(43)36(4)29(26)42)19-24-7-5-6-8-25(24)31(32,33)34/h5-12,20-21H,13-19H2,1-4H3/p+1/fC31H37F3N5O4/h37H/q+1

InChI_3D 1S/C31H36F3N5O4/c1-21(2)22-9-11-23(12-10-22)28(41)38-17-15-37(16-18-38)14-13-27(40)39(26-20-35(3)30(43)36(4)29(26)42)19-24-7-5-6-8-25(24)31(32,33)34/h5-12,20-21H,13-19H2,1-4H3/p+1

AuxInfo 1/1/N:23,24,25,26,1,2,5,6,7,8,3,4,28,29,21,22,19,20,27,13,30,10,9,11,12,14,18,17,15,16,31,41,42,43,32,33,35,34,36,40,39,37,38/E:(1,2)(9,10)(11,12)(15,16)(17,18)(32,33,34)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;;d13;s14;;s9;;;;s19;s20;;;;;s11;s18;s28;s10s23s24;s12;s13s16s25;s15s16s26;s17s19s20;s21s22s29;s14s18s27;d15;d16;d17;d18;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;/rC:.0126,-4.75,0;-.8498,-5.2563,0;-7.2392,-3.3143,0;-5.5315,-3.0073,0;.0112,-3.75,0;-1.7225,-4.7575,0;-7.0614,-4.3036,0;-5.3537,-3.9967,0;-6.4734,-2.6711,0;-6.1177,-4.6498,0;-.8615,-3.2512,0;-1.7328,-3.7524,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-6.783,-.9487,0;-1.732,-.0024,0;-5.0792,-.6449,0;-6.1987,.6803,0;-4.3114,.0037,0;-5.4309,1.3289,0;-6.7924,-6.5491,0;-4.8239,-6.1953,0;.8674,2.5126,0;2.6001,-.5012,0;-.864,-1.5012,0;-1.7334,.9976,0;-2.7334,.9962,0;-5.8081,-6.3722,0;-2.601,-3.2562,0;.8674,1.5126,0;1.7348,0,0;-6.019,-.3034,0;-4.4834,.9938,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-7.7238,-.6098,0;-2.5974,-.5036,0;-3.0972,-4.1243,0;-2.1047,-2.388,0;-3.4692,-2.7599,0;.4467,-4.9982,0;-.8469,-5.7563,0;-7.7093,-3.1441,0;-5.1501,-2.6841,0;.4435,-3.4988,0;-2.1537,-5.0106,0;-7.4443,-4.6251,0;-4.8828,-4.1647,0;-.4337,1.2538,0;-5.3285,-1.0783,0;-4.6954,-.9654,0;-6.4505,1.1123,0;-6.6676,.5069,0;-4.0608,-.429,0;-3.8414,.1744,0;-5.184,1.7637,0;-5.8156,1.6483,0;-6.8808,-6.057,0;-7.2845,-6.6376,0;-6.7039,-7.0412,0;-4.7355,-6.6874,0;-4.9124,-5.7032,0;-4.3318,-6.1069,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-1.364,-1.5019,0;-.364,-1.5005,0;-1.7341,1.4976,0;-1.2334,.9983,0;-2.7341,1.4962,0;-2.7327,.4962,0;-5.7197,-6.8643,0;-4.3992,1.4867,0;

Duplicates CHEMBL5191150_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191150_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191150_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191150_p7.sdf

Formula	C₃₁H₃₇F₃N₅O₄
MW	600.66
InChIKey	WEVWZDLLSSCYLV-PEVQFTHNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.88
logP	3.6975
PSA	89.06
MR	166.99
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.07342
PM7_Total_Energy_ev	-7811.59373
PM7_Electronic_Energy_ev	-78216.96408
PM7_Dipole_Debye	7.28595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.723
PM7_LUMO_Energy_ev	-3.537
PM7_COSMO_Area_square_ang	559.95
PM7_COSMO_Volue_cubic_ang	704.34
PM7_Electron_Affinity_ev	3.537
PM7_Ionization_Energy_ev	11.723
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-7.63
PM7_Electronigativity_ev	7.63
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	7.111763987295382
OPENEYE_Name	~{N}-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-3-[4-(4-isopropylbenzoyl)piperazin-1-ium-1-yl]-~{N}-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILES	c1ccc(c(c1)CN(c2cn(c(=O)n(c2=O)C)C)C(=O)CC[NH+]3CCN(CC3)C(=O)c4ccc(cc4)C(C)C)C(F)(F)F
Canonical_SMILES	CC(c1ccc(cc1)C(=O)N1CC[NH+](CC1)CCC(=O)N(c1cn(C)c(=O)n(c1=O)C)Cc1ccccc1C(F)(F)F)C
InChI	1/C31H36F3N5O4/c1-21(2)22-9-11-23(12-10-22)28(41)38-17-15-37(16-18-38)14-13-27(40)39(26-20-35(3)30(43)36(4)29(26)42)19-24-7-5-6-8-25(24)31(32,33)34/h5-12,20-21H,13-19H2,1-4H3/p+1/fC31H37F3N5O4/h37H/q+1
InChI_3D	1S/C31H36F3N5O4/c1-21(2)22-9-11-23(12-10-22)28(41)38-17-15-37(16-18-38)14-13-27(40)39(26-20-35(3)30(43)36(4)29(26)42)19-24-7-5-6-8-25(24)31(32,33)34/h5-12,20-21H,13-19H2,1-4H3/p+1
AuxInfo	1/1/N:23,24,25,26,1,2,5,6,7,8,3,4,28,29,21,22,19,20,27,13,30,10,9,11,12,14,18,17,15,16,31,41,42,43,32,33,35,34,36,40,39,37,38/E:(1,2)(9,10)(11,12)(15,16)(17,18)(32,33,34)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;;d13;s14;;s9;;;;s19;s20;;;;;s11;s18;s28;s10s23s24;s12;s13s16s25;s15s16s26;s17s19s20;s21s22s29;s14s18s27;d15;d16;d17;d18;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;/rC:.0126,-4.75,0;-.8498,-5.2563,0;-7.2392,-3.3143,0;-5.5315,-3.0073,0;.0112,-3.75,0;-1.7225,-4.7575,0;-7.0614,-4.3036,0;-5.3537,-3.9967,0;-6.4734,-2.6711,0;-6.1177,-4.6498,0;-.8615,-3.2512,0;-1.7328,-3.7524,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-6.783,-.9487,0;-1.732,-.0024,0;-5.0792,-.6449,0;-6.1987,.6803,0;-4.3114,.0037,0;-5.4309,1.3289,0;-6.7924,-6.5491,0;-4.8239,-6.1953,0;.8674,2.5126,0;2.6001,-.5012,0;-.864,-1.5012,0;-1.7334,.9976,0;-2.7334,.9962,0;-5.8081,-6.3722,0;-2.601,-3.2562,0;.8674,1.5126,0;1.7348,0,0;-6.019,-.3034,0;-4.4834,.9938,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-7.7238,-.6098,0;-2.5974,-.5036,0;-3.0972,-4.1243,0;-2.1047,-2.388,0;-3.4692,-2.7599,0;.4467,-4.9982,0;-.8469,-5.7563,0;-7.7093,-3.1441,0;-5.1501,-2.6841,0;.4435,-3.4988,0;-2.1537,-5.0106,0;-7.4443,-4.6251,0;-4.8828,-4.1647,0;-.4337,1.2538,0;-5.3285,-1.0783,0;-4.6954,-.9654,0;-6.4505,1.1123,0;-6.6676,.5069,0;-4.0608,-.429,0;-3.8414,.1744,0;-5.184,1.7637,0;-5.8156,1.6483,0;-6.8808,-6.057,0;-7.2845,-6.6376,0;-6.7039,-7.0412,0;-4.7355,-6.6874,0;-4.9124,-5.7032,0;-4.3318,-6.1069,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-1.364,-1.5019,0;-.364,-1.5005,0;-1.7341,1.4976,0;-1.2334,.9983,0;-2.7341,1.4962,0;-2.7327,.4962,0;-5.7197,-6.8643,0;-4.3992,1.4867,0;
Duplicates	CHEMBL5191150_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191150_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191150_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191150_p7.sdf