CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196904_t0 (2539755)

Formula C₃₀H₂₉N₅O₆

MW 555.59

InChIKey ZEHWRZMCAOMNJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.82

logP 1.7488

PSA 138.39

MR 160.622

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.73393

PM7_Total_Energy_ev -6777.08882

PM7_Electronic_Energy_ev -62422.56765

PM7_Dipole_Debye 5.24466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.029

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 545.42

PM7_COSMO_Volue_cubic_ang 629.39

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 8.029

PM7_Energy_Gap_ev 6.649

PM7_Global_Hardness_ev 3.3245

PM7_Global_Softness_ev 0.30079711234772144

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.831125

PM7_Electrophilicity_ev 3.3286690103775003

OPENEYE_Name 2-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-[(2~{E})-2-[[1-(2-morpholino-2-oxo-ethyl)indol-3-yl]methylene]hydrazino]benzo[de]isoquinoline-1,3-dione

SMILES c1ccc2c(c1)c(cn2CC(=O)N3CCOCC3)C=NNc4ccc5c6c4cccc6C(=O)N(C5=O)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1cn(c2c1cccc2)CC(=O)N1CCOCC1)CO

InChI 1/C30H29N5O6/c36-17-20(18-37)35-29(39)23-6-3-5-22-25(9-8-24(28(22)23)30(35)40)32-31-14-19-15-34(26-7-2-1-4-21(19)26)16-27(38)33-10-12-41-13-11-33/h1-9,14-15,20,32,36-37H,10-13,16-18H2

InChI_3D 1S/C30H29N5O6/c36-17-20(18-37)35-29(39)23-6-3-5-22-25(9-8-24(28(22)23)30(35)40)32-31-14-19-15-34(26-7-2-1-4-21(19)26)16-27(38)33-10-12-41-13-11-33/h1-9,14-15,20,32,36-37H,10-13,16-18H2/b31-14+

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,9,23,24,25,26,21,10,27,28,29,16,30,12,11,14,15,18,17,22,13,19,20,31,35,34,32,33,40,41,38,36,37,39/E:(10,11)(12,13)(17,18)(36,37)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;s5;d4;s11;d6s13;s7d13;d10s12;d8s12;s9d11;s14;s15;s16;;;;s23;s24;s22;;;s28s29;w21;s10s17s27;s19s20s30;s22s23s24;s18s31;d19;d20;d22;s25s26;s28;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s40;s41;/rC:1.0944,-6.1968,0;.1094,-6.4004,0;;1.4061,-5.246,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.5638,-5.6533,0;3.4805,-.0074,0;-.0628,-3.0807,0;1.7371,0,0;.7441,-4.4965,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.855,-3.4955,0;-.2421,-4.7004,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.7238,-3.0004,0;-2.7285,-3.6053,0;-2.9164,-5.3257,0;-4.3144,-4.2981,0;-3.5118,-6.1356,0;-4.9097,-5.108,0;-1.7346,-3.7154,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;1.7295,-2.0004,0;-.7406,-3.8254,0;1.7576,3.0193,0;-3.3208,-4.411,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;-3.1301,-2.6895,0;-4.5115,-6.0309,0;3.7769,4.747,0;-.2229,4.7914,0;1.4274,-6.5698,0;-.0463,-6.8756,0;-.4326,-.2506,0;1.8958,-5.145,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;-1.0535,-5.7545,0;3.9121,-.2598,0;-.164,-2.5911,0;2.1554,-3.2528,0;-2.5009,-5.0476,0;-2.5708,-5.6869,0;-4.7624,-4.076,0;-4.173,-3.8185,0;-3.0632,-6.3564,0;-3.6504,-6.616,0;-5.3269,-5.3837,0;-5.2544,-4.7457,0;-1.6795,-3.2184,0;-1.7896,-4.2123,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;3.0299,-1.7577,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5196904_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196904_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196904_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196904_t0.sdf

Formula	C₃₀H₂₉N₅O₆
MW	555.59
InChIKey	ZEHWRZMCAOMNJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.82
logP	1.7488
PSA	138.39
MR	160.622
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.73393
PM7_Total_Energy_ev	-6777.08882
PM7_Electronic_Energy_ev	-62422.56765
PM7_Dipole_Debye	5.24466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.029
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	545.42
PM7_COSMO_Volue_cubic_ang	629.39
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	8.029
PM7_Energy_Gap_ev	6.649
PM7_Global_Hardness_ev	3.3245
PM7_Global_Softness_ev	0.30079711234772144
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.831125
PM7_Electrophilicity_ev	3.3286690103775003
OPENEYE_Name	2-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-[(2~{E})-2-[[1-(2-morpholino-2-oxo-ethyl)indol-3-yl]methylene]hydrazino]benzo[de]isoquinoline-1,3-dione
SMILES	c1ccc2c(c1)c(cn2CC(=O)N3CCOCC3)C=NNc4ccc5c6c4cccc6C(=O)N(C5=O)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1cn(c2c1cccc2)CC(=O)N1CCOCC1)CO
InChI	1/C30H29N5O6/c36-17-20(18-37)35-29(39)23-6-3-5-22-25(9-8-24(28(22)23)30(35)40)32-31-14-19-15-34(26-7-2-1-4-21(19)26)16-27(38)33-10-12-41-13-11-33/h1-9,14-15,20,32,36-37H,10-13,16-18H2
InChI_3D	1S/C30H29N5O6/c36-17-20(18-37)35-29(39)23-6-3-5-22-25(9-8-24(28(22)23)30(35)40)32-31-14-19-15-34(26-7-2-1-4-21(19)26)16-27(38)33-10-12-41-13-11-33/h1-9,14-15,20,32,36-37H,10-13,16-18H2/b31-14+
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,9,23,24,25,26,21,10,27,28,29,16,30,12,11,14,15,18,17,22,13,19,20,31,35,34,32,33,40,41,38,36,37,39/E:(10,11)(12,13)(17,18)(36,37)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;s5;d4;s11;d6s13;s7d13;d10s12;d8s12;s9d11;s14;s15;s16;;;;s23;s24;s22;;;s28s29;w21;s10s17s27;s19s20s30;s22s23s24;s18s31;d19;d20;d22;s25s26;s28;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s40;s41;/rC:1.0944,-6.1968,0;.1094,-6.4004,0;;1.4061,-5.246,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.5638,-5.6533,0;3.4805,-.0074,0;-.0628,-3.0807,0;1.7371,0,0;.7441,-4.4965,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.855,-3.4955,0;-.2421,-4.7004,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.7238,-3.0004,0;-2.7285,-3.6053,0;-2.9164,-5.3257,0;-4.3144,-4.2981,0;-3.5118,-6.1356,0;-4.9097,-5.108,0;-1.7346,-3.7154,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;1.7295,-2.0004,0;-.7406,-3.8254,0;1.7576,3.0193,0;-3.3208,-4.411,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;-3.1301,-2.6895,0;-4.5115,-6.0309,0;3.7769,4.747,0;-.2229,4.7914,0;1.4274,-6.5698,0;-.0463,-6.8756,0;-.4326,-.2506,0;1.8958,-5.145,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;-1.0535,-5.7545,0;3.9121,-.2598,0;-.164,-2.5911,0;2.1554,-3.2528,0;-2.5009,-5.0476,0;-2.5708,-5.6869,0;-4.7624,-4.076,0;-4.173,-3.8185,0;-3.0632,-6.3564,0;-3.6504,-6.616,0;-5.3269,-5.3837,0;-5.2544,-4.7457,0;-1.6795,-3.2184,0;-1.7896,-4.2123,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;3.0299,-1.7577,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5196904_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196904_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196904_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196904_t0.sdf