CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187922 (102298)

Formula C₁₇H₁₃NO

MW 247.3

InChIKey AMAXBIKMKZRFCE-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.2937

PSA 32.86

MR 77.8227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.31558

PM7_Total_Energy_ev -2745.19634

PM7_Electronic_Energy_ev -18896.41934

PM7_Dipole_Debye 4.44562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 263.4

PM7_COSMO_Volue_cubic_ang 290.25

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 2.833667087052128

OPENEYE_Name 11,12-dihydro-5~{H}-benzo[c]phenanthridin-6-one

SMILES c1ccc2c(c1)c3c([nH]c2=O)-c4ccccc4CC3

Canonical_SMILES O=c1[nH]c2c3ccccc3CCc2c2c1cccc2

InChI 1/C17H13NO/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18-17/h1-8H,9-10H2,(H,18,19)/f/h18H

InChI_3D 1S/C17H13NO/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18-17/h1-8H,9-10H2,(H,18,19)

AuxInfo 1/1/N:4,3,1,2,8,7,5,6,16,17,12,11,9,13,10,14,15,18,19/F:m/rA:32nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s11d13;s10;s12;s13s16;s14s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;/rC:.0014,1.016,0;;6.1038,1.5495,0;6.0953,2.5587,0;.8755,1.5228,0;.8777,-.5071,0;5.2358,1.0428,0;5.2235,3.0515,0;1.7541,1.0205,0;1.755,.0051,0;4.3646,1.54,0;4.3609,2.5455,0;2.6265,1.5291,0;3.5013,1.0306,0;2.6335,-.4996,0;3.4803,3.0415,0;2.6175,2.5304,0;3.5115,.0098,0;2.6356,-1.4996,0;-.4317,1.2659,0;-.4332,-.2496,0;6.5385,1.3024,0;6.5261,2.8125,0;.874,2.0228,0;.8788,-1.0071,0;5.2382,.5428,0;5.2195,3.5515,0;3.1547,3.421,0;3.7975,3.428,0;2.126,2.4388,0;2.4416,2.9984,0;3.946,-.2376,0;

Duplicates ChEBI187922

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187922.sdf

Formula	C₁₇H₁₃NO
MW	247.3
InChIKey	AMAXBIKMKZRFCE-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.2937
PSA	32.86
MR	77.8227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.31558
PM7_Total_Energy_ev	-2745.19634
PM7_Electronic_Energy_ev	-18896.41934
PM7_Dipole_Debye	4.44562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	263.4
PM7_COSMO_Volue_cubic_ang	290.25
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	2.833667087052128
OPENEYE_Name	11,12-dihydro-5~{H}-benzo[c]phenanthridin-6-one
SMILES	c1ccc2c(c1)c3c([nH]c2=O)-c4ccccc4CC3
Canonical_SMILES	O=c1[nH]c2c3ccccc3CCc2c2c1cccc2
InChI	1/C17H13NO/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18-17/h1-8H,9-10H2,(H,18,19)/f/h18H
InChI_3D	1S/C17H13NO/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18-17/h1-8H,9-10H2,(H,18,19)
AuxInfo	1/1/N:4,3,1,2,8,7,5,6,16,17,12,11,9,13,10,14,15,18,19/F:m/rA:32nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s11d13;s10;s12;s13s16;s14s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;/rC:.0014,1.016,0;;6.1038,1.5495,0;6.0953,2.5587,0;.8755,1.5228,0;.8777,-.5071,0;5.2358,1.0428,0;5.2235,3.0515,0;1.7541,1.0205,0;1.755,.0051,0;4.3646,1.54,0;4.3609,2.5455,0;2.6265,1.5291,0;3.5013,1.0306,0;2.6335,-.4996,0;3.4803,3.0415,0;2.6175,2.5304,0;3.5115,.0098,0;2.6356,-1.4996,0;-.4317,1.2659,0;-.4332,-.2496,0;6.5385,1.3024,0;6.5261,2.8125,0;.874,2.0228,0;.8788,-1.0071,0;5.2382,.5428,0;5.2195,3.5515,0;3.1547,3.421,0;3.7975,3.428,0;2.126,2.4388,0;2.4416,2.9984,0;3.946,-.2376,0;
Duplicates	ChEBI187922
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187922.sdf