CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27753 (7804)

Formula C₁₅H₁₂O

MW 208.26

InChIKey ONMKCYMMGBIVPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.0016

PSA 9.23

MR 67.946

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.13196

PM7_Total_Energy_ev -2298.77333

PM7_Electronic_Energy_ev -14533.88057

PM7_Dipole_Debye 1.70771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 236.36

PM7_COSMO_Volue_cubic_ang 256.64

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 2.8200552514985664

OPENEYE_Name 1-methoxyphenanthrene

SMILES c1ccc2c(c1)ccc3c2cccc3OC

Canonical_SMILES COc1cccc2c1ccc1c2cccc1

InChI 1/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3

InChI_3D 1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,6,9,7,8,10,11,12,13,14,16/rA:28nCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;d5s10;s6s11;s8d12;d9s13;;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;/rC:;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;6.0394,1.7175,0;5.0394,1.7188,0;-.5,.0035,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;5.5414,-.0294,0;6.0388,1.2175,0;6.0401,2.2175,0;6.5394,1.7168,0;

Duplicates ChEBI27753

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27753.sdf

Formula	C₁₅H₁₂O
MW	208.26
InChIKey	ONMKCYMMGBIVPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.0016
PSA	9.23
MR	67.946
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.13196
PM7_Total_Energy_ev	-2298.77333
PM7_Electronic_Energy_ev	-14533.88057
PM7_Dipole_Debye	1.70771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	236.36
PM7_COSMO_Volue_cubic_ang	256.64
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	2.8200552514985664
OPENEYE_Name	1-methoxyphenanthrene
SMILES	c1ccc2c(c1)ccc3c2cccc3OC
Canonical_SMILES	COc1cccc2c1ccc1c2cccc1
InChI	1/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3
InChI_3D	1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,6,9,7,8,10,11,12,13,14,16/rA:28nCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;d5s10;s6s11;s8d12;d9s13;;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;/rC:;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;6.0394,1.7175,0;5.0394,1.7188,0;-.5,.0035,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;5.5414,-.0294,0;6.0388,1.2175,0;6.0401,2.2175,0;6.5394,1.7168,0;
Duplicates	ChEBI27753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27753.sdf