CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3388_s0 (1222)

Formula C₁₅H₁₂N₂O₂

MW 252.27

InChIKey ZRWWEEVEIOGMMT-ZHLVXTBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.7947

PSA 58.86

MR 73.9074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.73677

PM7_Total_Energy_ev -2965.79363

PM7_Electronic_Energy_ev -20379.21742

PM7_Dipole_Debye 3.48908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 255.77

PM7_COSMO_Volue_cubic_ang 288.63

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 2.5983017162208704

OPENEYE_Name (2~{S},4~{R})-3-oxa-11-azatetracyclo[10.4.0.0^{2,4}.0^{5,10}]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide

SMILES c1ccc2c(c1)C3C(O3)c4ccccc4N2C(=O)N

Canonical_SMILES NC(=O)N1c2ccccc2[C@@H]2[C@H](c3c1cccc3)O2

InChI 1/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)/f/h16H2

InChI_3D 1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)/t13-,14+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,17,16,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:31cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;s11s12s13;s13;d13;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;/rC:;4.1228,-3.8254,0;-.5,-.866,0;3.2966,-4.3888,0;1,0,0;4.0481,-2.8282,0;0,-1.7321,0;2.3956,-3.9549,0;1.5,-.866,0;3.1472,-2.3944,0;1,-1.7321,0;2.3209,-2.9577,0;.175,-3.9458,0;2.4888,-.717,0;3.2219,-1.3972,0;1.3653,-2.6629,0;.4698,-4.9013,0;-.7999,-3.7232,0;3.4444,-.4222,0;-.25,.433,0;4.5733,-4.0424,0;-1,-.866,0;3.334,-4.8874,0;1.25,.433,0;4.4612,-2.5466,0;-.25,-2.1651,0;1.9825,-4.2365,0;2.3776,-.2295,0;3.7163,-1.4717,0;.9573,-5.0126,0;.1297,-5.2679,0;

Duplicates ChEBI3388_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3388_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3388_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3388_s0.sdf

Formula	C₁₅H₁₂N₂O₂
MW	252.27
InChIKey	ZRWWEEVEIOGMMT-ZHLVXTBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.7947
PSA	58.86
MR	73.9074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.73677
PM7_Total_Energy_ev	-2965.79363
PM7_Electronic_Energy_ev	-20379.21742
PM7_Dipole_Debye	3.48908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	255.77
PM7_COSMO_Volue_cubic_ang	288.63
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	2.5983017162208704
OPENEYE_Name	(2~{S},4~{R})-3-oxa-11-azatetracyclo[10.4.0.0^{2,4}.0^{5,10}]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide
SMILES	c1ccc2c(c1)C3C(O3)c4ccccc4N2C(=O)N
Canonical_SMILES	NC(=O)N1c2ccccc2[C@@H]2[C@H](c3c1cccc3)O2
InChI	1/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)/f/h16H2
InChI_3D	1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)/t13-,14+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,17,16,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:31cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;s11s12s13;s13;d13;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;/rC:;4.1228,-3.8254,0;-.5,-.866,0;3.2966,-4.3888,0;1,0,0;4.0481,-2.8282,0;0,-1.7321,0;2.3956,-3.9549,0;1.5,-.866,0;3.1472,-2.3944,0;1,-1.7321,0;2.3209,-2.9577,0;.175,-3.9458,0;2.4888,-.717,0;3.2219,-1.3972,0;1.3653,-2.6629,0;.4698,-4.9013,0;-.7999,-3.7232,0;3.4444,-.4222,0;-.25,.433,0;4.5733,-4.0424,0;-1,-.866,0;3.334,-4.8874,0;1.25,.433,0;4.4612,-2.5466,0;-.25,-2.1651,0;1.9825,-4.2365,0;2.3776,-.2295,0;3.7163,-1.4717,0;.9573,-5.0126,0;.1297,-5.2679,0;
Duplicates	ChEBI3388_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3388_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3388_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3388_s0.sdf