CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196904_t1 (2539756)

Formula C₃₀H₂₉N₅O₆

MW 555.59

InChIKey QDZBPASHTOPOFD-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 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.5

logP 2.5137

PSA 138.72

MR 158.012

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.78277

PM7_Total_Energy_ev -6776.53718

PM7_Electronic_Energy_ev -63344.60443

PM7_Dipole_Debye 4.76283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -1.561

PM7_COSMO_Area_square_ang 540.25

PM7_COSMO_Volue_cubic_ang 636.54

PM7_Electron_Affinity_ev 1.561

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 6.891

PM7_Global_Hardness_ev 3.4455

PM7_Global_Softness_ev 0.2902336380786533

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.861375

PM7_Electrophilicity_ev 3.637359200406327

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

SMILES c1ccc2c(c1)c(cn2CC(=O)N3CCOCC3)CN=Nc4ccc5c6c4cccc6C(=O)N(C5=O)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1cn(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/h1-9,15,20,36-37H,10-14,16-18H2

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/h1-9,15,20,36-37H,10-14,16-18H2/b32-31+

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;s21;s10s17s27;s19s20s30;s22s23s24;s18w31;d19;d20;d22;s25s26;s28;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s40;s41;/rC:5.9093,-5.1535,0;5.5932,-6.1083,0;;5.2418,-4.4081,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;4.6095,-6.3177,0;3.4805,-.0074,0;2.6321,-4.5975,0;1.7371,0,0;4.2617,-4.6067,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;3.9451,-5.5626,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;1.7536,-7.1684,0;3.1495,-8.1914,0;1.5606,-8.8882,0;3.5532,-9.1119,0;1.9643,-9.8088,0;2.3458,-6.3627,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4615,-2.0101,0;2.9381,-5.5569,0;1.7576,3.0193,0;2.1552,-8.0842,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;.7596,-7.0584,0;2.9627,-9.9253,0;3.7769,4.747,0;-.2229,4.7914,0;6.3988,-5.0515,0;5.9268,-6.4807,0;-.4326,-.2506,0;5.3992,-3.9335,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;4.4523,-6.7924,0;3.9121,-.2598,0;2.1575,-4.4404,0;2.9559,-3.0073,0;3.9559,-3.0129,0;3.1164,-7.6925,0;3.6352,-8.0726,0;1.1443,-9.1651,0;1.216,-8.526,0;3.9687,-8.8338,0;3.9,-9.4722,0;1.9945,-10.3079,0;1.4783,-9.9261,0;1.943,-6.0665,0;2.7487,-6.6588,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5196904_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196904_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196904_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196904_t1.sdf

Formula	C₃₀H₂₉N₅O₆
MW	555.59
InChIKey	QDZBPASHTOPOFD-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	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.5
logP	2.5137
PSA	138.72
MR	158.012
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.78277
PM7_Total_Energy_ev	-6776.53718
PM7_Electronic_Energy_ev	-63344.60443
PM7_Dipole_Debye	4.76283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-1.561
PM7_COSMO_Area_square_ang	540.25
PM7_COSMO_Volue_cubic_ang	636.54
PM7_Electron_Affinity_ev	1.561
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	6.891
PM7_Global_Hardness_ev	3.4455
PM7_Global_Softness_ev	0.2902336380786533
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.861375
PM7_Electrophilicity_ev	3.637359200406327
OPENEYE_Name	2-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-[(~{E})-[1-(2-morpholino-2-oxo-ethyl)indol-3-yl]methylazo]benzo[de]isoquinoline-1,3-dione
SMILES	c1ccc2c(c1)c(cn2CC(=O)N3CCOCC3)CN=Nc4ccc5c6c4cccc6C(=O)N(C5=O)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1cn(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/h1-9,15,20,36-37H,10-14,16-18H2
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/h1-9,15,20,36-37H,10-14,16-18H2/b32-31+
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;s21;s10s17s27;s19s20s30;s22s23s24;s18w31;d19;d20;d22;s25s26;s28;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s40;s41;/rC:5.9093,-5.1535,0;5.5932,-6.1083,0;;5.2418,-4.4081,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;4.6095,-6.3177,0;3.4805,-.0074,0;2.6321,-4.5975,0;1.7371,0,0;4.2617,-4.6067,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;3.9451,-5.5626,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;1.7536,-7.1684,0;3.1495,-8.1914,0;1.5606,-8.8882,0;3.5532,-9.1119,0;1.9643,-9.8088,0;2.3458,-6.3627,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4615,-2.0101,0;2.9381,-5.5569,0;1.7576,3.0193,0;2.1552,-8.0842,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;.7596,-7.0584,0;2.9627,-9.9253,0;3.7769,4.747,0;-.2229,4.7914,0;6.3988,-5.0515,0;5.9268,-6.4807,0;-.4326,-.2506,0;5.3992,-3.9335,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;4.4523,-6.7924,0;3.9121,-.2598,0;2.1575,-4.4404,0;2.9559,-3.0073,0;3.9559,-3.0129,0;3.1164,-7.6925,0;3.6352,-8.0726,0;1.1443,-9.1651,0;1.216,-8.526,0;3.9687,-8.8338,0;3.9,-9.4722,0;1.9945,-10.3079,0;1.4783,-9.9261,0;1.943,-6.0665,0;2.7487,-6.6588,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5196904_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196904_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196904_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196904_t1.sdf