CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187245 (2529141)

Formula C₁₆H₁₅NO₂

MW 253.3

InChIKey ZGDUMSFDRRVHPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.7136

PSA 31.35

MR 77.199

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.48719

PM7_Total_Energy_ev -2943.25309

PM7_Electronic_Energy_ev -20090.59604

PM7_Dipole_Debye 2.40529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 276.97

PM7_COSMO_Volue_cubic_ang 303.14

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 3.185061697668326

OPENEYE_Name 8,9-dimethoxy-4-methyl-phenanthridine

SMILES c1cc2c3cc(c(cc3cnc2c(c1)C)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)cnc1c2cccc1C

InChI 1/C16H15NO2/c1-10-5-4-6-12-13-8-15(19-3)14(18-2)7-11(13)9-17-16(10)12/h4-9H,1-3H3

InChI_3D 1S/C16H15NO2/c1-10-5-4-6-12-13-8-15(19-3)14(18-2)7-11(13)9-17-16(10)12/h4-9H,1-3H3

AuxInfo 1/0/N:14,15,16,1,3,2,4,5,6,10,8,7,9,12,13,11,17,18,19/rA:34nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s6;d5s7s8;d3;d7s10;s4;s5d12;s10;;;d6s11;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.4981,-.8737,0;1.5058,-.8814,0;;4.5383,.8534,0;3.5212,-.8973,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;.5098,.866,0;1.5098,.8605,0;5.0414,-.0275,0;4.5328,-.9029,0;.0159,1.7355,0;6.5446,.833,0;6.0292,-1.7751,0;2.0203,1.7335,0;6.0414,-.0312,0;5.0292,-1.771,0;.2453,-1.3051,0;1.754,-1.3155,0;-.5,.0035,0;4.7889,1.2861,0;3.2694,-1.3293,0;3.2806,2.1646,0;-.4189,1.4885,0;.4506,1.9825,0;-.2311,2.1702,0;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;6.0313,-1.2751,0;6.0271,-2.2751,0;6.5292,-1.7772,0;

Duplicates CHEMBL5187245

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187245.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187245.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187245.sdf

Formula	C₁₆H₁₅NO₂
MW	253.3
InChIKey	ZGDUMSFDRRVHPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.7136
PSA	31.35
MR	77.199
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.48719
PM7_Total_Energy_ev	-2943.25309
PM7_Electronic_Energy_ev	-20090.59604
PM7_Dipole_Debye	2.40529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	276.97
PM7_COSMO_Volue_cubic_ang	303.14
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	3.185061697668326
OPENEYE_Name	8,9-dimethoxy-4-methyl-phenanthridine
SMILES	c1cc2c3cc(c(cc3cnc2c(c1)C)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)cnc1c2cccc1C
InChI	1/C16H15NO2/c1-10-5-4-6-12-13-8-15(19-3)14(18-2)7-11(13)9-17-16(10)12/h4-9H,1-3H3
InChI_3D	1S/C16H15NO2/c1-10-5-4-6-12-13-8-15(19-3)14(18-2)7-11(13)9-17-16(10)12/h4-9H,1-3H3
AuxInfo	1/0/N:14,15,16,1,3,2,4,5,6,10,8,7,9,12,13,11,17,18,19/rA:34nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s6;d5s7s8;d3;d7s10;s4;s5d12;s10;;;d6s11;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.4981,-.8737,0;1.5058,-.8814,0;;4.5383,.8534,0;3.5212,-.8973,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;.5098,.866,0;1.5098,.8605,0;5.0414,-.0275,0;4.5328,-.9029,0;.0159,1.7355,0;6.5446,.833,0;6.0292,-1.7751,0;2.0203,1.7335,0;6.0414,-.0312,0;5.0292,-1.771,0;.2453,-1.3051,0;1.754,-1.3155,0;-.5,.0035,0;4.7889,1.2861,0;3.2694,-1.3293,0;3.2806,2.1646,0;-.4189,1.4885,0;.4506,1.9825,0;-.2311,2.1702,0;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;6.0313,-1.2751,0;6.0271,-2.2751,0;6.5292,-1.7772,0;
Duplicates	CHEMBL5187245
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187245.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187245.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187245.sdf