CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12724_p0 (10509)

Formula C₃₂H₃₅F₃N₄O₅S

MW 644.71

InChIKey MAQDQJWCSSCURR-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.72

logP 6.813

PSA 116.43

MR 173.675

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.57191

PM7_Total_Energy_ev -8197.70688

PM7_Electronic_Energy_ev -73641.96086

PM7_Dipole_Debye 8.03865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 629.92

PM7_COSMO_Volue_cubic_ang 739.95

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 3.0823104326499813

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

SMILES c1cc(ccc1c2cc(ccc2OC(F)(F)F)NC(=O)C3CC3)C(=O)Nc4ccc(cc4)CN5CCN(CC5)S(=O)(=O)CCC

Canonical_SMILES CCCS(=O)(=O)N1CCN(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)/f/h36-37H

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)

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:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8659,-8.5209,0;2.6009,-8.5209,0;.8659,-7.5157,0;2.6009,-7.5157,0;1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;1.7424,-12.0235,0;.8704,-11.5235,0;2.6054,-10.5184,0;1.7334,-9.0184,0;1.7334,-10.0184,0;1.7334,-7.008,0;.8674,-2.4976,0;.8674,-4.508,0;2.6055,-11.5185,0;.8615,-10.5184,0;1.7334,-6.008,0;4.3375,-11.5133,0;5.8473,-11.2419,0;6.1924,-12.1804,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.205,-12.0108,0;.8674,5.5126,0;.8674,-1.4976,0;.8674,4.5126,0;.8674,3.5126,0;-1.5212,-10.1504,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-5.508,0;3.473,-12.0159,0;2.5994,-5.508,0;4.3346,-10.5134,0;1.8674,2.5126,0;-.1326,2.5126,0;-.6567,-9.6479,0;-1.0186,-11.015,0;-2.0238,-9.2859,0;-2.3857,-10.653,0;.8674,2.5126,0;.4333,-8.7715,0;3.0336,-8.7715,0;.4322,-7.267,0;3.0347,-7.267,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;1.7446,-12.5235,0;.4388,-11.7761,0;3.0381,-10.2678,0;6.2796,-10.9906,0;5.5249,-10.8597,0;6.1945,-12.6804,0;6.6845,-12.0918,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.0357,-12.4813,0;.3674,5.5126,0;1.3674,5.5126,0;.8674,6.0126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;.4344,-5.758,0;3.4745,-12.5159,0;

Duplicates DB12724_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12724_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12724_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12724_p0.sdf

Formula	C₃₂H₃₅F₃N₄O₅S
MW	644.71
InChIKey	MAQDQJWCSSCURR-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.72
logP	6.813
PSA	116.43
MR	173.675
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.57191
PM7_Total_Energy_ev	-8197.70688
PM7_Electronic_Energy_ev	-73641.96086
PM7_Dipole_Debye	8.03865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	629.92
PM7_COSMO_Volue_cubic_ang	739.95
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	3.0823104326499813
OPENEYE_Name	4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-~{N}-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
SMILES	c1cc(ccc1c2cc(ccc2OC(F)(F)F)NC(=O)C3CC3)C(=O)Nc4ccc(cc4)CN5CCN(CC5)S(=O)(=O)CCC
Canonical_SMILES	CCCS(=O)(=O)N1CCN(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)/f/h36-37H
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)
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:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8659,-8.5209,0;2.6009,-8.5209,0;.8659,-7.5157,0;2.6009,-7.5157,0;1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;1.7424,-12.0235,0;.8704,-11.5235,0;2.6054,-10.5184,0;1.7334,-9.0184,0;1.7334,-10.0184,0;1.7334,-7.008,0;.8674,-2.4976,0;.8674,-4.508,0;2.6055,-11.5185,0;.8615,-10.5184,0;1.7334,-6.008,0;4.3375,-11.5133,0;5.8473,-11.2419,0;6.1924,-12.1804,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.205,-12.0108,0;.8674,5.5126,0;.8674,-1.4976,0;.8674,4.5126,0;.8674,3.5126,0;-1.5212,-10.1504,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-5.508,0;3.473,-12.0159,0;2.5994,-5.508,0;4.3346,-10.5134,0;1.8674,2.5126,0;-.1326,2.5126,0;-.6567,-9.6479,0;-1.0186,-11.015,0;-2.0238,-9.2859,0;-2.3857,-10.653,0;.8674,2.5126,0;.4333,-8.7715,0;3.0336,-8.7715,0;.4322,-7.267,0;3.0347,-7.267,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;1.7446,-12.5235,0;.4388,-11.7761,0;3.0381,-10.2678,0;6.2796,-10.9906,0;5.5249,-10.8597,0;6.1945,-12.6804,0;6.6845,-12.0918,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.0357,-12.4813,0;.3674,5.5126,0;1.3674,5.5126,0;.8674,6.0126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;.4344,-5.758,0;3.4745,-12.5159,0;
Duplicates	DB12724_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12724_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12724_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12724_p0.sdf