CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12724_p7 (10510)

Formula C₃₂H₃₆F₃N₄O₅S

MW 645.72

InChIKey MAQDQJWCSSCURR-BBFWZVKTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.72

logP 7.0272

PSA 117.63

MR 174.638

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.23953

PM7_Total_Energy_ev -8205.06909

PM7_Electronic_Energy_ev -74286.37005

PM7_Dipole_Debye 25.67396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.576

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 632.68

PM7_COSMO_Volue_cubic_ang 746.3

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 10.576

PM7_Energy_Gap_ev 6.695

PM7_Global_Hardness_ev 3.3475

PM7_Global_Softness_ev 0.29873039581777444

PM7_Chemical_Potential_ev -7.2285

PM7_Electronigativity_ev 7.2285

PM7_Back_Donation_Energy_ev -0.836875

PM7_Electrophilicity_ev 7.8045126587005225

OPENEYE_Name 4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-~{N}-[4-[(4-propylsulfonylpiperazin-1-ium-1-yl)methyl]phenyl]benzamide

SMILES c1cc(ccc1c2cc(ccc2OC(F)(F)F)NC(=O)C3CC3)C(=O)Nc4ccc(cc4)C[NH+]5CCN(CC5)S(=O)(=O)CCC

Canonical_SMILES CCCS(=O)(=O)N1CC[NH+](CC1)Cc1ccc(cc1)NC(=O)c1ccc(cc1)c1cc(ccc1OC(F)(F)F)NC(=O)C1CC1

InChI 1/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)/p+1/fC32H36F3N4O5S/h36-38H/q+1

InChI_3D 1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)/p+1

AuxInfo 1/1/N:28,30,5,6,1,2,3,4,21,22,7,8,9,10,23,24,25,26,31,11,29,15,12,14,27,16,17,13,18,19,20,32,42,43,44,35,36,33,34,37,38,39,40,41,45/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(33,34,35)(42,43)/F:m/E:m/CRV:45.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s11s12;s3d4;s5d6;s7d8;s9d11;s10d13;s14;;;s21;;;s23;s24;s20s21s22;;s15;s28;s30;;s23s24s29;s25s26;s16s19;s17s20;d19;d20;;;s18s32;s32;s32;s32;s31s34d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s35;s36;s33;/rC:-4.7838,7.2183,0;-6.1107,6.1005,0;-4.1362,6.4495,0;-5.4631,5.3317,0;-1.8883,2.4323,0;-.5614,3.5501,0;-2.5359,3.2011,0;-1.209,4.3189,0;-7.7107,9.3325,0;-6.7216,9.5119,0;-7.4011,7.6253,0;-5.7678,7.0399,0;-6.412,7.8047,0;-4.4725,5.5023,0;-.9043,2.6107,0;-2.1995,4.1483,0;-8.0454,8.3901,0;-6.0673,8.7489,0;-3.8283,4.7375,0;-9.3668,7.2703,0;-10.3466,6.09,0;-11.2152,6.5855,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-10.3507,7.0919,0;.8674,-5.5027,0;-.2601,1.8459,0;.8674,-4.5027,0;.8674,-3.5027,0;-4.0079,10.0025,0;.8674,.5075,0;.8674,-1.5027,0;-2.8438,4.9131,0;-9.0294,8.2117,0;-4.1685,3.7972,0;-8.7203,6.5074,0;-.1326,-2.5027,0;1.8674,-2.5027,0;-4.3454,9.0612,0;-4.9493,10.34,0;-3.0666,9.6651,0;-3.6705,10.9439,0;.8674,-2.5027,0;-4.6144,7.6887,0;-6.6031,6.0135,0;-3.6442,6.5388,0;-5.6346,4.8621,0;-2.0577,1.9619,0;-.069,3.6372,0;-3.0279,3.1119,0;-1.0375,4.7886,0;-8.0345,9.7135,0;-6.5543,9.983,0;-7.5705,7.1549,0;-10.5153,5.6193,0;-9.8538,6.0054,0;-11.5389,6.9666,0;-11.5345,6.2006,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-10.5244,7.5608,0;1.3674,-5.5027,0;.3674,-5.5027,0;.8674,-6.0027,0;.1223,2.168,0;-.6425,1.5238,0;1.3674,-4.5027,0;.3674,-4.5027,0;.3674,-3.5027,0;1.3674,-3.5027,0;-2.6737,5.3833,0;-9.3526,8.5931,0;1.1895,.8899,0;

Duplicates DB12724_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12724_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12724_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12724_p7.sdf

Formula	C₃₂H₃₆F₃N₄O₅S
MW	645.72
InChIKey	MAQDQJWCSSCURR-BBFWZVKTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.72
logP	7.0272
PSA	117.63
MR	174.638
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.23953
PM7_Total_Energy_ev	-8205.06909
PM7_Electronic_Energy_ev	-74286.37005
PM7_Dipole_Debye	25.67396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.576
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	632.68
PM7_COSMO_Volue_cubic_ang	746.3
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	10.576
PM7_Energy_Gap_ev	6.695
PM7_Global_Hardness_ev	3.3475
PM7_Global_Softness_ev	0.29873039581777444
PM7_Chemical_Potential_ev	-7.2285
PM7_Electronigativity_ev	7.2285
PM7_Back_Donation_Energy_ev	-0.836875
PM7_Electrophilicity_ev	7.8045126587005225
OPENEYE_Name	4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-~{N}-[4-[(4-propylsulfonylpiperazin-1-ium-1-yl)methyl]phenyl]benzamide
SMILES	c1cc(ccc1c2cc(ccc2OC(F)(F)F)NC(=O)C3CC3)C(=O)Nc4ccc(cc4)C[NH+]5CCN(CC5)S(=O)(=O)CCC
Canonical_SMILES	CCCS(=O)(=O)N1CC[NH+](CC1)Cc1ccc(cc1)NC(=O)c1ccc(cc1)c1cc(ccc1OC(F)(F)F)NC(=O)C1CC1
InChI	1/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)/p+1/fC32H36F3N4O5S/h36-38H/q+1
InChI_3D	1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)/p+1
AuxInfo	1/1/N:28,30,5,6,1,2,3,4,21,22,7,8,9,10,23,24,25,26,31,11,29,15,12,14,27,16,17,13,18,19,20,32,42,43,44,35,36,33,34,37,38,39,40,41,45/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(33,34,35)(42,43)/F:m/E:m/CRV:45.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s11s12;s3d4;s5d6;s7d8;s9d11;s10d13;s14;;;s21;;;s23;s24;s20s21s22;;s15;s28;s30;;s23s24s29;s25s26;s16s19;s17s20;d19;d20;;;s18s32;s32;s32;s32;s31s34d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s35;s36;s33;/rC:-4.7838,7.2183,0;-6.1107,6.1005,0;-4.1362,6.4495,0;-5.4631,5.3317,0;-1.8883,2.4323,0;-.5614,3.5501,0;-2.5359,3.2011,0;-1.209,4.3189,0;-7.7107,9.3325,0;-6.7216,9.5119,0;-7.4011,7.6253,0;-5.7678,7.0399,0;-6.412,7.8047,0;-4.4725,5.5023,0;-.9043,2.6107,0;-2.1995,4.1483,0;-8.0454,8.3901,0;-6.0673,8.7489,0;-3.8283,4.7375,0;-9.3668,7.2703,0;-10.3466,6.09,0;-11.2152,6.5855,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-10.3507,7.0919,0;.8674,-5.5027,0;-.2601,1.8459,0;.8674,-4.5027,0;.8674,-3.5027,0;-4.0079,10.0025,0;.8674,.5075,0;.8674,-1.5027,0;-2.8438,4.9131,0;-9.0294,8.2117,0;-4.1685,3.7972,0;-8.7203,6.5074,0;-.1326,-2.5027,0;1.8674,-2.5027,0;-4.3454,9.0612,0;-4.9493,10.34,0;-3.0666,9.6651,0;-3.6705,10.9439,0;.8674,-2.5027,0;-4.6144,7.6887,0;-6.6031,6.0135,0;-3.6442,6.5388,0;-5.6346,4.8621,0;-2.0577,1.9619,0;-.069,3.6372,0;-3.0279,3.1119,0;-1.0375,4.7886,0;-8.0345,9.7135,0;-6.5543,9.983,0;-7.5705,7.1549,0;-10.5153,5.6193,0;-9.8538,6.0054,0;-11.5389,6.9666,0;-11.5345,6.2006,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-10.5244,7.5608,0;1.3674,-5.5027,0;.3674,-5.5027,0;.8674,-6.0027,0;.1223,2.168,0;-.6425,1.5238,0;1.3674,-4.5027,0;.3674,-4.5027,0;.3674,-3.5027,0;1.3674,-3.5027,0;-2.6737,5.3833,0;-9.3526,8.5931,0;1.1895,.8899,0;
Duplicates	DB12724_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12724_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12724_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12724_p7.sdf