CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09079_p7_t0 (8729)

Formula C₃₁H₃₄N₅O₄

MW 540.64

InChIKey XZXHXSATPCNXJR-MRERXXIHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.03

logP 3.9169

PSA 95.42

MR 167.965

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.85162

PM7_Total_Energy_ev -6371.39444

PM7_Electronic_Energy_ev -60821.69089

PM7_Dipole_Debye 33.89954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.01

PM7_LUMO_Energy_ev -3.844

PM7_COSMO_Area_square_ang 551.01

PM7_COSMO_Volue_cubic_ang 649.43

PM7_Electron_Affinity_ev 3.844

PM7_Ionization_Energy_ev 10.01

PM7_Energy_Gap_ev 6.166

PM7_Global_Hardness_ev 3.083

PM7_Global_Softness_ev 0.3243593902043464

PM7_Chemical_Potential_ev -6.927

PM7_Electronigativity_ev 6.927

PM7_Back_Donation_Energy_ev -0.77075

PM7_Electrophilicity_ev 7.781921667207266

OPENEYE_Name methyl (3~{Z})-3-[[4-[methyl-[2-(4-methylpiperazin-1-ium-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)C[NH+]5CCN(CC5)C)C

Canonical_SMILES COC(=O)c1ccc2c(c1)NC(=O)/C/2=C(/c1ccccc1)Nc1ccc(cc1)N(C(=O)C[NH+]1CCN(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)/p+1/fC31H34N5O4/h33,36H/q+1

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)/p+1/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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;2.9035,-6.564,0;2.3802,-10.2542,0;3.9874,-10.9073,0;2.7586,-9.3231,0;4.3658,-9.9761,0;2.6201,-11.9682,0;4.5508,-6.0288,0;-.6565,3.3789,0;3.2125,-7.515,0;2.6938,1.3169,0;2.9965,-11.0418,0;3.7532,-9.1794,0;2.3336,-2.0067,0;3.5727,-5.8209,0;4.2858,.5024,0;-2.3827,1.3738,0;1.9254,-6.356,0;-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;2.0456,-10.6258,0;1.9565,-9.9888,0;4.4762,-11.0126,0;3.968,-11.4069,0;2.2695,-9.2191,0;2.7751,-8.8233,0;4.7025,-9.6065,0;4.7887,-10.2427,0;3.0833,-12.1564,0;2.1568,-11.78,0;2.4318,-12.4314,0;4.6548,-5.5398,0;4.4469,-6.5179,0;5.0399,-6.1328,0;-.9078,3.8111,0;-.4053,2.9466,0;-.2243,3.6301,0;3.688,-7.3606,0;2.737,-7.6695,0;2.8483,1.7924,0;1.8445,-1.9027,0;4.1956,-8.9464,0;

Duplicates DB09079_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p7_t0.sdf

Formula	C₃₁H₃₄N₅O₄
MW	540.64
InChIKey	XZXHXSATPCNXJR-MRERXXIHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.03
logP	3.9169
PSA	95.42
MR	167.965
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.85162
PM7_Total_Energy_ev	-6371.39444
PM7_Electronic_Energy_ev	-60821.69089
PM7_Dipole_Debye	33.89954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.01
PM7_LUMO_Energy_ev	-3.844
PM7_COSMO_Area_square_ang	551.01
PM7_COSMO_Volue_cubic_ang	649.43
PM7_Electron_Affinity_ev	3.844
PM7_Ionization_Energy_ev	10.01
PM7_Energy_Gap_ev	6.166
PM7_Global_Hardness_ev	3.083
PM7_Global_Softness_ev	0.3243593902043464
PM7_Chemical_Potential_ev	-6.927
PM7_Electronigativity_ev	6.927
PM7_Back_Donation_Energy_ev	-0.77075
PM7_Electrophilicity_ev	7.781921667207266
OPENEYE_Name	methyl (3~{Z})-3-[[4-[methyl-[2-(4-methylpiperazin-1-ium-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)C[NH+]5CCN(CC5)C)C
Canonical_SMILES	COC(=O)c1ccc2c(c1)NC(=O)/C/2=C(/c1ccccc1)Nc1ccc(cc1)N(C(=O)C[NH+]1CCN(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)/p+1/fC31H34N5O4/h33,36H/q+1
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)/p+1/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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;2.9035,-6.564,0;2.3802,-10.2542,0;3.9874,-10.9073,0;2.7586,-9.3231,0;4.3658,-9.9761,0;2.6201,-11.9682,0;4.5508,-6.0288,0;-.6565,3.3789,0;3.2125,-7.515,0;2.6938,1.3169,0;2.9965,-11.0418,0;3.7532,-9.1794,0;2.3336,-2.0067,0;3.5727,-5.8209,0;4.2858,.5024,0;-2.3827,1.3738,0;1.9254,-6.356,0;-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;2.0456,-10.6258,0;1.9565,-9.9888,0;4.4762,-11.0126,0;3.968,-11.4069,0;2.2695,-9.2191,0;2.7751,-8.8233,0;4.7025,-9.6065,0;4.7887,-10.2427,0;3.0833,-12.1564,0;2.1568,-11.78,0;2.4318,-12.4314,0;4.6548,-5.5398,0;4.4469,-6.5179,0;5.0399,-6.1328,0;-.9078,3.8111,0;-.4053,2.9466,0;-.2243,3.6301,0;3.688,-7.3606,0;2.737,-7.6695,0;2.8483,1.7924,0;1.8445,-1.9027,0;4.1956,-8.9464,0;
Duplicates	DB09079_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09079_p7_t0.sdf