CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192217_t0 (2534587)

Formula C₁₇H₁₀N₂O₄

MW 306.28

InChIKey IKOCILUFFDUCER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 4.0597

PSA 84.8

MR 86.5585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.68356

PM7_Total_Energy_ev -3772.02529

PM7_Electronic_Energy_ev -25701.88466

PM7_Dipole_Debye 4.24309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -1.771

PM7_COSMO_Area_square_ang 299.42

PM7_COSMO_Volue_cubic_ang 330.9

PM7_Electron_Affinity_ev 1.771

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -5.622

PM7_Electronigativity_ev 5.622

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 4.103724227473384

OPENEYE_Name 4-(5-nitroindol-1-yl)chromen-2-one

SMILES c1ccc2c(c1)c(cc(=O)o2)n3ccc4c3ccc(c4)[N+](=O)[O-]

Canonical_SMILES O=c1oc2ccccc2c(c1)n1ccc2c1ccc(c2)[N](=O)O

InChI 1/C17H10N2O4/c20-17-10-15(13-3-1-2-4-16(13)23-17)18-8-7-11-9-12(19(21)22)5-6-14(11)18/h1-10H

InChI_3D 1S/C17H11N2O4/c20-17-10-15(13-3-1-2-4-16(13)23-17)18-8-7-11-9-12(19(21)22)5-6-14(11)18/h1-10H,(H,21,22)

AuxInfo 1/0/N:1,2,3,6,5,4,7,9,8,15,10,13,11,12,16,14,17,18,19,21,20,22,23/E:(21,22)/CRV:19.5/rA:33nCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7s8;d3;s4d10;s5d8;d6s11;;s11d15;s15;s9s12s16;s13;s19;d17;d19;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:5.6326,1.9351,0;5.946,2.8907,0;4.6527,1.7326,0;.868,1.5138,0;0,1.0058,0;5.2796,3.644,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9827,2.4749,0;1.736,1.0058,0;;4.2951,3.4321,0;2.3285,3.0149,0;3.0028,2.268,0;2.6411,3.9721,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8639,-1.5013,0;1.9722,4.7156,0;-1.732,-.0025,0;3.628,4.1826,0;5.9656,1.5621,0;6.4357,2.9919,0;4.4972,1.2574,0;.868,2.0138,0;-.4337,1.2545,0;5.4355,4.119,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;1.8394,2.911,0;

Duplicates CHEMBL5192217_t0;CHEMBL5192217_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192217_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192217_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192217_t0.sdf

Formula	C₁₇H₁₀N₂O₄
MW	306.28
InChIKey	IKOCILUFFDUCER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	4.0597
PSA	84.8
MR	86.5585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.68356
PM7_Total_Energy_ev	-3772.02529
PM7_Electronic_Energy_ev	-25701.88466
PM7_Dipole_Debye	4.24309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-1.771
PM7_COSMO_Area_square_ang	299.42
PM7_COSMO_Volue_cubic_ang	330.9
PM7_Electron_Affinity_ev	1.771
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-5.622
PM7_Electronigativity_ev	5.622
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	4.103724227473384
OPENEYE_Name	4-(5-nitroindol-1-yl)chromen-2-one
SMILES	c1ccc2c(c1)c(cc(=O)o2)n3ccc4c3ccc(c4)[N+](=O)[O-]
Canonical_SMILES	O=c1oc2ccccc2c(c1)n1ccc2c1ccc(c2)[N](=O)O
InChI	1/C17H10N2O4/c20-17-10-15(13-3-1-2-4-16(13)23-17)18-8-7-11-9-12(19(21)22)5-6-14(11)18/h1-10H
InChI_3D	1S/C17H11N2O4/c20-17-10-15(13-3-1-2-4-16(13)23-17)18-8-7-11-9-12(19(21)22)5-6-14(11)18/h1-10H,(H,21,22)
AuxInfo	1/0/N:1,2,3,6,5,4,7,9,8,15,10,13,11,12,16,14,17,18,19,21,20,22,23/E:(21,22)/CRV:19.5/rA:33nCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7s8;d3;s4d10;s5d8;d6s11;;s11d15;s15;s9s12s16;s13;s19;d17;d19;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:5.6326,1.9351,0;5.946,2.8907,0;4.6527,1.7326,0;.868,1.5138,0;0,1.0058,0;5.2796,3.644,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9827,2.4749,0;1.736,1.0058,0;;4.2951,3.4321,0;2.3285,3.0149,0;3.0028,2.268,0;2.6411,3.9721,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8639,-1.5013,0;1.9722,4.7156,0;-1.732,-.0025,0;3.628,4.1826,0;5.9656,1.5621,0;6.4357,2.9919,0;4.4972,1.2574,0;.868,2.0138,0;-.4337,1.2545,0;5.4355,4.119,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;1.8394,2.911,0;
Duplicates	CHEMBL5192217_t0;CHEMBL5192217_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192217_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192217_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192217_t0.sdf