CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08480 (8087)

Formula C₁₂H₁₃NO

MW 187.24

InChIKey OFWOPQIDDNCCLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

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 2.12

logP 2.6363

PSA 32.59

MR 58.722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.99304

PM7_Total_Energy_ev -2129.53296

PM7_Electronic_Energy_ev -12569.9574

PM7_Dipole_Debye 2.01961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 232.62

PM7_COSMO_Volue_cubic_ang 241.33

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.86

PM7_Global_Hardness_ev 4.43

PM7_Global_Softness_ev 0.22573363431151242

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.1075

PM7_Electrophilicity_ev 2.384110158013544

OPENEYE_Name (1~{R})-1-[(~{E})-allylideneamino]indan-4-ol

SMILES c1cc2c(c(c1)O)CCC2N=CC=C

Canonical_SMILES Oc1cccc2c1CC[C@H]2/N=C/C=C

InChI 1/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2

InChI_3D 1S/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2/b13-8+/t11-/m1/s1

AuxInfo 1/0/N:7,8,1,2,3,10,11,9,4,5,12,6,13,14/rA:27cCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;s8;s5;s10;s4s11;w9s12;s6;s1;s2;s3;s7;s7;s8;s9;s10;s10;s11;s11;s12;s14;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;3.0562,3.7561,0;2.4683,2.9471,0;2.875,2.0335,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;2.2871,1.2246,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.8529,4.2129,0;3.5535,3.7038,0;1.9711,2.9994,0;3.3723,1.9812,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,.561,0;1.3003,-2.7539,0;

Duplicates DB08480

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08480.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08480.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08480.sdf

Formula	C₁₂H₁₃NO
MW	187.24
InChIKey	OFWOPQIDDNCCLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
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	2.12
logP	2.6363
PSA	32.59
MR	58.722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.99304
PM7_Total_Energy_ev	-2129.53296
PM7_Electronic_Energy_ev	-12569.9574
PM7_Dipole_Debye	2.01961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	232.62
PM7_COSMO_Volue_cubic_ang	241.33
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.86
PM7_Global_Hardness_ev	4.43
PM7_Global_Softness_ev	0.22573363431151242
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.1075
PM7_Electrophilicity_ev	2.384110158013544
OPENEYE_Name	(1~{R})-1-[(~{E})-allylideneamino]indan-4-ol
SMILES	c1cc2c(c(c1)O)CCC2N=CC=C
Canonical_SMILES	Oc1cccc2c1CC[C@H]2/N=C/C=C
InChI	1/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2
InChI_3D	1S/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2/b13-8+/t11-/m1/s1
AuxInfo	1/0/N:7,8,1,2,3,10,11,9,4,5,12,6,13,14/rA:27cCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;s8;s5;s10;s4s11;w9s12;s6;s1;s2;s3;s7;s7;s8;s9;s10;s10;s11;s11;s12;s14;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;3.0562,3.7561,0;2.4683,2.9471,0;2.875,2.0335,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;2.2871,1.2246,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.8529,4.2129,0;3.5535,3.7038,0;1.9711,2.9994,0;3.3723,1.9812,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,.561,0;1.3003,-2.7539,0;
Duplicates	DB08480
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08480.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08480.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08480.sdf