CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14866_p0_t0 (12076)

Formula C₃₁H₃₃N₅O₂S

MW 539.69

InChIKey QDWKGEFGLQMDAM-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.53

logP 6.5152

PSA 118.36

MR 162.893

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.75296

PM7_Total_Energy_ev -5950.99116

PM7_Electronic_Energy_ev -55312.64586

PM7_Dipole_Debye 5.43803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 570.27

PM7_COSMO_Volue_cubic_ang 650.07

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 3.3533716310086135

OPENEYE_Name ~{N}-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(~{Z})-[2-oxo-5-(2-phenylthiazol-4-yl)indolin-3-ylidene]methyl]-1~{H}-pyrrole-3-carboxamide

SMILES c1ccc(cc1)c2nc(cs2)c3ccc4c(c3)C(=Cc5c(c(c([nH]5)C)C(=O)NCCN(CC)CC)C)C(=O)N4

Canonical_SMILES CCN(CCNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(cc2)c1csc(n1)c1ccccc1)CC

InChI 1/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/f/h32,34H

InChI_3D 1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17-

AuxInfo 1/1/N:26,27,24,25,28,29,1,2,3,4,5,6,7,30,31,8,22,9,14,18,10,11,12,20,15,17,16,13,21,23,19,35,33,34,32,36,37,38,39/E:(1,2)(5,6)(8,9)(10,11)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;;s13;s7d12;d9s11;d14;d13;s10;s12;s20;s17w20;s13;s14;s18;;;s26;s27;;s30;s16d19;s17s18;s15s21;s23s30;s28s29s31;d21;d23;s9s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s35;/rC:-5.4455,-.5308,0;-4.8612,.2808,0;-5.0401,-1.445,0;-3.8614,.1771,0;-4.0402,-1.5486,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-.9697,-1.4958,0;-3.4458,-.7381,0;;1.736,-.0012,0;1.1723,-4.0458,0;2.0389,-3.5439,0;1.736,1.0058,0;-.8653,-.5013,0;1.8317,-2.564,0;.43,-3.3758,0;-2.4511,-.8412,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;.9894,-5.7863,0;2.9525,-3.9505,0;-.5477,-3.5855,0;-2.0646,-9.9902,0;1.3805,-10.3521,0;-1.1511,-9.5834,0;.5715,-9.7644,0;-.0286,-7.1876,0;-.1331,-8.1821,0;-1.7813,-.0965,0;.8325,-2.46,0;2.6938,1.3169,0;.0759,-6.193,0;-.2376,-9.1766,0;4.2858,.5024,0;1.7985,-6.374,0;-1.9468,-1.7098,0;-5.9428,-.4793,0;-5.0659,.7369,0;-5.334,-1.8495,0;-3.5692,.5829,0;-3.8375,-2.0057,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.5971,-1.8292,0;3.4918,-1.3676,0;2.7492,-4.4073,0;3.1558,-3.4937,0;3.4093,-4.1538,0;-.4429,-4.0743,0;-.6526,-3.0966,0;-1.0366,-3.6903,0;-2.268,-9.5334,0;-1.8612,-10.4469,0;-2.5214,-10.1936,0;1.0866,-10.7566,0;1.6744,-9.9476,0;1.785,-10.646,0;-.9477,-10.0402,0;-1.3545,-9.1266,0;.8654,-9.3598,0;.2776,-10.1689,0;.4687,-7.2398,0;-.5259,-7.1353,0;-.6303,-8.1298,0;.3642,-8.2343,0;.5813,-2.0277,0;2.8483,1.7924,0;-.3286,-5.8992,0;

Duplicates DB14866_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14866_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14866_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14866_p0_t0.sdf

Formula	C₃₁H₃₃N₅O₂S
MW	539.69
InChIKey	QDWKGEFGLQMDAM-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.53
logP	6.5152
PSA	118.36
MR	162.893
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.75296
PM7_Total_Energy_ev	-5950.99116
PM7_Electronic_Energy_ev	-55312.64586
PM7_Dipole_Debye	5.43803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	570.27
PM7_COSMO_Volue_cubic_ang	650.07
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	3.3533716310086135
OPENEYE_Name	~{N}-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(~{Z})-[2-oxo-5-(2-phenylthiazol-4-yl)indolin-3-ylidene]methyl]-1~{H}-pyrrole-3-carboxamide
SMILES	c1ccc(cc1)c2nc(cs2)c3ccc4c(c3)C(=Cc5c(c(c([nH]5)C)C(=O)NCCN(CC)CC)C)C(=O)N4
Canonical_SMILES	CCN(CCNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(cc2)c1csc(n1)c1ccccc1)CC
InChI	1/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/f/h32,34H
InChI_3D	1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17-
AuxInfo	1/1/N:26,27,24,25,28,29,1,2,3,4,5,6,7,30,31,8,22,9,14,18,10,11,12,20,15,17,16,13,21,23,19,35,33,34,32,36,37,38,39/E:(1,2)(5,6)(8,9)(10,11)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;;s13;s7d12;d9s11;d14;d13;s10;s12;s20;s17w20;s13;s14;s18;;;s26;s27;;s30;s16d19;s17s18;s15s21;s23s30;s28s29s31;d21;d23;s9s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s35;/rC:-5.4455,-.5308,0;-4.8612,.2808,0;-5.0401,-1.445,0;-3.8614,.1771,0;-4.0402,-1.5486,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-.9697,-1.4958,0;-3.4458,-.7381,0;;1.736,-.0012,0;1.1723,-4.0458,0;2.0389,-3.5439,0;1.736,1.0058,0;-.8653,-.5013,0;1.8317,-2.564,0;.43,-3.3758,0;-2.4511,-.8412,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;.9894,-5.7863,0;2.9525,-3.9505,0;-.5477,-3.5855,0;-2.0646,-9.9902,0;1.3805,-10.3521,0;-1.1511,-9.5834,0;.5715,-9.7644,0;-.0286,-7.1876,0;-.1331,-8.1821,0;-1.7813,-.0965,0;.8325,-2.46,0;2.6938,1.3169,0;.0759,-6.193,0;-.2376,-9.1766,0;4.2858,.5024,0;1.7985,-6.374,0;-1.9468,-1.7098,0;-5.9428,-.4793,0;-5.0659,.7369,0;-5.334,-1.8495,0;-3.5692,.5829,0;-3.8375,-2.0057,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.5971,-1.8292,0;3.4918,-1.3676,0;2.7492,-4.4073,0;3.1558,-3.4937,0;3.4093,-4.1538,0;-.4429,-4.0743,0;-.6526,-3.0966,0;-1.0366,-3.6903,0;-2.268,-9.5334,0;-1.8612,-10.4469,0;-2.5214,-10.1936,0;1.0866,-10.7566,0;1.6744,-9.9476,0;1.785,-10.646,0;-.9477,-10.0402,0;-1.3545,-9.1266,0;.8654,-9.3598,0;.2776,-10.1689,0;.4687,-7.2398,0;-.5259,-7.1353,0;-.6303,-8.1298,0;.3642,-8.2343,0;.5813,-2.0277,0;2.8483,1.7924,0;-.3286,-5.8992,0;
Duplicates	DB14866_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14866_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14866_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14866_p0_t0.sdf