CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4592_s0 (1829)

Formula C₁₅H₁₄N₂O₃

MW 270.29

InChIKey PRGQOPPDPVELEG-ZHLVXTBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.7491

PSA 86.79

MR 77.26

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.46685

PM7_Total_Energy_ev -3289.07816

PM7_Electronic_Energy_ev -23509.80422

PM7_Dipole_Debye 4.75304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 267.87

PM7_COSMO_Volue_cubic_ang 308.83

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.3750221938182663

OPENEYE_Name (5~{S},6~{S})-5,6-dihydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide

SMILES c1ccc2c(c1)C(C(c3ccccc3N2C(=O)N)O)O

Canonical_SMILES O[C@H]1c2ccccc2N(c2c([C@@H]1O)cccc2)C(=O)N

InChI 1/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/f/h16H2

InChI_3D 1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,17,16,19,20,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;s11s12s13;s13;d13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s19;s20;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;3.7205,-3.2616,0;1.9885,-3.2692,0;1.4273,1.6249,0;2.9422,2.9001,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.4396,1.6807,0;3.7837,1.4116,0;4.1524,-3.0097,0;3.7227,-3.7616,0;1.3888,2.1234,0;3.3084,3.2406,0;

Duplicates ChEBI4592_s0;ChEBI83532;ChEBI83815;ChEBI83816

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4592_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4592_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4592_s0.sdf

Formula	C₁₅H₁₄N₂O₃
MW	270.29
InChIKey	PRGQOPPDPVELEG-ZHLVXTBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.7491
PSA	86.79
MR	77.26
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.46685
PM7_Total_Energy_ev	-3289.07816
PM7_Electronic_Energy_ev	-23509.80422
PM7_Dipole_Debye	4.75304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	267.87
PM7_COSMO_Volue_cubic_ang	308.83
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.3750221938182663
OPENEYE_Name	(5~{S},6~{S})-5,6-dihydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
SMILES	c1ccc2c(c1)C(C(c3ccccc3N2C(=O)N)O)O
Canonical_SMILES	O[C@H]1c2ccccc2N(c2c([C@@H]1O)cccc2)C(=O)N
InChI	1/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/f/h16H2
InChI_3D	1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,17,16,19,20,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;s11s12s13;s13;d13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s19;s20;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;3.7205,-3.2616,0;1.9885,-3.2692,0;1.4273,1.6249,0;2.9422,2.9001,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.4396,1.6807,0;3.7837,1.4116,0;4.1524,-3.0097,0;3.7227,-3.7616,0;1.3888,2.1234,0;3.3084,3.2406,0;
Duplicates	ChEBI4592_s0;ChEBI83532;ChEBI83815;ChEBI83816
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4592_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4592_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4592_s0.sdf