CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188865 (103147)

Formula C₂₁H₁₆O₂

MW 300.36

InChIKey SYSSVMYYSHYMAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 5.3742

PSA 29.46

MR 95.405

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.36582

PM7_Total_Energy_ev -3384.64178

PM7_Electronic_Energy_ev -26107.43617

PM7_Dipole_Debye 1.63058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 312.68

PM7_COSMO_Volue_cubic_ang 364.57

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 2.591601694915254

OPENEYE_Name 1-(2-methoxy-1-naphthyl)naphthalen-2-ol

SMILES c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3OC)O

Canonical_SMILES COc1ccc2c(c1c1c(O)ccc3c1cccc3)cccc2

InChI 1/C21H16O2/c1-23-19-13-11-15-7-3-5-9-17(15)21(19)20-16-8-4-2-6-14(16)10-12-18(20)22/h2-13,22H,1H3

InChI_3D 1S/C21H16O2/c1-23-19-13-11-15-7-3-5-9-17(15)21(19)20-16-8-4-2-6-14(16)10-12-18(20)22/h2-13,22H,1H3

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,17,18,22,23/rA:39nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;d5s9;d6s10;d7s13;d8s14;s15;s16s17;s11d17;s12d18;;s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;/rC:;5.1977,4.7748,0;0,1.0057,0;5.1977,3.7691,0;.8679,-.4978,0;4.3298,5.2726,0;.8679,1.5135,0;4.3298,3.2613,0;2.6038,-.4989,0;2.5939,5.2737,0;3.4748,.0022,0;1.7229,4.7726,0;1.7371,0,0;3.4606,4.7748,0;1.7358,1.0057,0;3.4619,3.7691,0;2.6012,1.5124,0;2.5965,3.2624,0;3.4735,1.0079,0;1.7242,3.7669,0;-.0078,3.7664,0;4.3394,1.5081,0;.8583,3.2667,0;-.4327,-.2506,0;5.6304,5.0254,0;-.4337,1.2544,0;5.6315,3.5203,0;.8677,-.9978,0;4.33,5.7726,0;.8679,2.0135,0;4.3298,2.7613,0;2.6037,-.9989,0;2.594,5.7737,0;3.9078,-.2478,0;1.2899,5.0226,0;.2421,4.1995,0;-.4409,4.0163,0;-.2577,3.3333,0;4.7725,1.2583,0;

Duplicates ChEBI188865

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188865.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188865.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188865.sdf

Formula	C₂₁H₁₆O₂
MW	300.36
InChIKey	SYSSVMYYSHYMAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	5.3742
PSA	29.46
MR	95.405
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.36582
PM7_Total_Energy_ev	-3384.64178
PM7_Electronic_Energy_ev	-26107.43617
PM7_Dipole_Debye	1.63058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	312.68
PM7_COSMO_Volue_cubic_ang	364.57
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	2.591601694915254
OPENEYE_Name	1-(2-methoxy-1-naphthyl)naphthalen-2-ol
SMILES	c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3OC)O
Canonical_SMILES	COc1ccc2c(c1c1c(O)ccc3c1cccc3)cccc2
InChI	1/C21H16O2/c1-23-19-13-11-15-7-3-5-9-17(15)21(19)20-16-8-4-2-6-14(16)10-12-18(20)22/h2-13,22H,1H3
InChI_3D	1S/C21H16O2/c1-23-19-13-11-15-7-3-5-9-17(15)21(19)20-16-8-4-2-6-14(16)10-12-18(20)22/h2-13,22H,1H3
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,17,18,22,23/rA:39nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;d5s9;d6s10;d7s13;d8s14;s15;s16s17;s11d17;s12d18;;s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;/rC:;5.1977,4.7748,0;0,1.0057,0;5.1977,3.7691,0;.8679,-.4978,0;4.3298,5.2726,0;.8679,1.5135,0;4.3298,3.2613,0;2.6038,-.4989,0;2.5939,5.2737,0;3.4748,.0022,0;1.7229,4.7726,0;1.7371,0,0;3.4606,4.7748,0;1.7358,1.0057,0;3.4619,3.7691,0;2.6012,1.5124,0;2.5965,3.2624,0;3.4735,1.0079,0;1.7242,3.7669,0;-.0078,3.7664,0;4.3394,1.5081,0;.8583,3.2667,0;-.4327,-.2506,0;5.6304,5.0254,0;-.4337,1.2544,0;5.6315,3.5203,0;.8677,-.9978,0;4.33,5.7726,0;.8679,2.0135,0;4.3298,2.7613,0;2.6037,-.9989,0;2.594,5.7737,0;3.9078,-.2478,0;1.2899,5.0226,0;.2421,4.1995,0;-.4409,4.0163,0;-.2577,3.3333,0;4.7725,1.2583,0;
Duplicates	ChEBI188865
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188865.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188865.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188865.sdf