CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09079_p0_t0 (8727)

Formula C₃₁H₃₃N₅O₄

MW 539.63

InChIKey XZXHXSATPCNXJR-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.03

logP 3.7027

PSA 94.22

MR 167.002

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.70401

PM7_Total_Energy_ev -6363.91736

PM7_Electronic_Energy_ev -60668.9139

PM7_Dipole_Debye 5.09321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.151

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 548.31

PM7_COSMO_Volue_cubic_ang 646.96

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 8.151

PM7_Energy_Gap_ev 7.216

PM7_Global_Hardness_ev 3.608

PM7_Global_Softness_ev 0.2771618625277162

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.902

PM7_Electrophilicity_ev 2.860150914634146

OPENEYE_Name methyl (3~{Z})-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenyl-methylene]-2-oxo-indoline-6-carboxylate

SMILES c1ccc(cc1)C(=C2c3ccc(cc3NC2=O)C(=O)OC)Nc4ccc(cc4)N(C(=O)CN5CCN(CC5)C)C

Canonical_SMILES COC(=O)c1ccc2c(c1)NC(=O)/C/2=C(/c1ccccc1)Nc1ccc(cc1)N(C(=O)CN1CCN(CC1)C)C

InChI 1/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/f/h33H

InChI_3D 1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-

AuxInfo 1/1/N:28,29,30,1,2,3,5,6,7,8,9,10,11,4,24,25,26,27,12,31,14,15,17,18,13,16,23,19,21,20,22,35,32,33,36,34,39,37,38,40/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;;s4;d5s6;s7d12;s12d13;s8d9;s10d11;s13;s19;s14w19;s15;;;;s24;s25;;;;s23;s16s20;s24s25s28;s26s27s31;s17s21;s18s23s29;d20;d22;d23;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s35;/rC:6.681,-2.0456,0;6.0139,-2.7907,0;6.3747,-1.0936,0;.868,-.4978,0;5.0307,-2.5816,0;5.3915,-.8845,0;;3.6213,-3.1629,0;1.9712,-3.6989,0;3.9319,-4.1189,0;2.2818,-4.655,0;.868,1.5138,0;1.736,-.0012,0;4.7145,-1.6275,0;0,1.0058,0;1.736,1.0058,0;2.6426,-2.9578,0;3.2637,-4.8698,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-1.5181,1.8763,0;3.1353,-7.2773,0;-.1202,-5.6984,0;-.4809,-7.3952,0;.863,-5.9074,0;.5022,-7.6043,0;-1.7654,-6.2354,0;4.7826,-6.7421,0;-.6565,3.3789,0;2.1571,-7.0693,0;2.6938,1.3169,0;-.7873,-6.4433,0;1.179,-6.8614,0;2.3336,-2.0067,0;3.8044,-6.5342,0;4.2858,.5024,0;-2.3827,1.3738,0;3.4442,-8.2283,0;-1.5211,2.8763,0;7.17,-2.1496,0;6.1691,-3.266,0;6.7099,-.7225,0;.8677,-.9978,0;4.6972,-2.9542,0;5.2384,-.4086,0;-.4327,-.2506,0;3.9554,-2.7908,0;1.4823,-3.5943,0;4.4213,-4.2214,0;1.9461,-5.0255,0;.868,2.0138,0;-.5447,-5.4342,0;.0667,-5.2346,0;-.4989,-7.8949,0;-.9762,-7.4639,0;.8795,-5.4077,0;1.3578,-5.8359,0;.9252,-7.8709,0;.314,-8.0675,0;-1.8694,-6.7244,0;-1.6614,-5.7463,0;-2.2545,-6.1314,0;4.8865,-6.2531,0;4.6786,-7.2312,0;5.2716,-6.8461,0;-.9078,3.8111,0;-.4053,2.9466,0;-.2243,3.6301,0;2.0531,-7.5584,0;2.2611,-6.5802,0;2.8483,1.7924,0;1.8445,-1.9027,0;

Duplicates DB09079_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p0_t0.sdf

Formula	C₃₁H₃₃N₅O₄
MW	539.63
InChIKey	XZXHXSATPCNXJR-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.03
logP	3.7027
PSA	94.22
MR	167.002
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.70401
PM7_Total_Energy_ev	-6363.91736
PM7_Electronic_Energy_ev	-60668.9139
PM7_Dipole_Debye	5.09321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.151
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	548.31
PM7_COSMO_Volue_cubic_ang	646.96
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	8.151
PM7_Energy_Gap_ev	7.216
PM7_Global_Hardness_ev	3.608
PM7_Global_Softness_ev	0.2771618625277162
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.902
PM7_Electrophilicity_ev	2.860150914634146
OPENEYE_Name	methyl (3~{Z})-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenyl-methylene]-2-oxo-indoline-6-carboxylate
SMILES	c1ccc(cc1)C(=C2c3ccc(cc3NC2=O)C(=O)OC)Nc4ccc(cc4)N(C(=O)CN5CCN(CC5)C)C
Canonical_SMILES	COC(=O)c1ccc2c(c1)NC(=O)/C/2=C(/c1ccccc1)Nc1ccc(cc1)N(C(=O)CN1CCN(CC1)C)C
InChI	1/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/f/h33H
InChI_3D	1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
AuxInfo	1/1/N:28,29,30,1,2,3,5,6,7,8,9,10,11,4,24,25,26,27,12,31,14,15,17,18,13,16,23,19,21,20,22,35,32,33,36,34,39,37,38,40/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;;s4;d5s6;s7d12;s12d13;s8d9;s10d11;s13;s19;s14w19;s15;;;;s24;s25;;;;s23;s16s20;s24s25s28;s26s27s31;s17s21;s18s23s29;d20;d22;d23;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s35;/rC:6.681,-2.0456,0;6.0139,-2.7907,0;6.3747,-1.0936,0;.868,-.4978,0;5.0307,-2.5816,0;5.3915,-.8845,0;;3.6213,-3.1629,0;1.9712,-3.6989,0;3.9319,-4.1189,0;2.2818,-4.655,0;.868,1.5138,0;1.736,-.0012,0;4.7145,-1.6275,0;0,1.0058,0;1.736,1.0058,0;2.6426,-2.9578,0;3.2637,-4.8698,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-1.5181,1.8763,0;3.1353,-7.2773,0;-.1202,-5.6984,0;-.4809,-7.3952,0;.863,-5.9074,0;.5022,-7.6043,0;-1.7654,-6.2354,0;4.7826,-6.7421,0;-.6565,3.3789,0;2.1571,-7.0693,0;2.6938,1.3169,0;-.7873,-6.4433,0;1.179,-6.8614,0;2.3336,-2.0067,0;3.8044,-6.5342,0;4.2858,.5024,0;-2.3827,1.3738,0;3.4442,-8.2283,0;-1.5211,2.8763,0;7.17,-2.1496,0;6.1691,-3.266,0;6.7099,-.7225,0;.8677,-.9978,0;4.6972,-2.9542,0;5.2384,-.4086,0;-.4327,-.2506,0;3.9554,-2.7908,0;1.4823,-3.5943,0;4.4213,-4.2214,0;1.9461,-5.0255,0;.868,2.0138,0;-.5447,-5.4342,0;.0667,-5.2346,0;-.4989,-7.8949,0;-.9762,-7.4639,0;.8795,-5.4077,0;1.3578,-5.8359,0;.9252,-7.8709,0;.314,-8.0675,0;-1.8694,-6.7244,0;-1.6614,-5.7463,0;-2.2545,-6.1314,0;4.8865,-6.2531,0;4.6786,-7.2312,0;5.2716,-6.8461,0;-.9078,3.8111,0;-.4053,2.9466,0;-.2243,3.6301,0;2.0531,-7.5584,0;2.2611,-6.5802,0;2.8483,1.7924,0;1.8445,-1.9027,0;
Duplicates	DB09079_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p0_t0.sdf