CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06436_t1 (5845)

Formula C₁₅H₁₄N₂O

MW 238.29

InChIKey QXZYYVLQKGZUJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 1.7491

PSA 51.81

MR 74.4194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.22284

PM7_Total_Energy_ev -2697.04393

PM7_Electronic_Energy_ev -18155.98611

PM7_Dipole_Debye 4.31762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.776

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 265.59

PM7_COSMO_Volue_cubic_ang 293.35

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 7.776

PM7_Energy_Gap_ev 7.331

PM7_Global_Hardness_ev 3.6655

PM7_Global_Softness_ev 0.27281407720638384

PM7_Chemical_Potential_ev -4.1105

PM7_Electronigativity_ev 4.1105

PM7_Back_Donation_Energy_ev -0.916375

PM7_Electrophilicity_ev 2.304762003819397

OPENEYE_Name 3-[(~{E})-(3-methyl-5-methylene-pyrrol-2-ylidene)methyl]-1~{H}-indol-2-ol

SMILES c1ccc2c(c1)c(c([nH]2)O)C=c3c(cc(=C)[nH]3)C

Canonical_SMILES C=c1[nH]/c(=C/c2c(O)[nH]c3c2cccc3)/c(c1)C

InChI 1/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16-18H,2H2,1H3

InChI_3D 1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16-18H,2H2,1H3/b14-8+

AuxInfo 1/0/N:14,15,1,2,3,4,5,13,7,10,6,11,8,9,12,16,17,18/rA:32nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5;d4s6;s7;s5;s6;d11;w9s11;s7;d10;s9s10;s8s12;s12;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.6171,-2.9962,0;1.736,-.0012,0;4.6209,-3.0994,0;1.736,1.0058,0;4.2126,-2.1848,0;5.8238,-2.0179,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;4.1207,-3.9653,0;6.7381,-1.6128,0;4.9599,-1.5134,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.9516,-3.3678,0;2.8999,-2.3484,0;3.6877,-3.7152,0;4.5536,-4.2154,0;3.8706,-4.3983,0;7.1421,-1.9075,0;6.7913,-1.1157,0;4.9091,-1.016,0;2.8483,1.7924,0;4.5358,.9354,0;

Duplicates DB06436_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06436_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06436_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06436_t1.sdf

Formula	C₁₅H₁₄N₂O
MW	238.29
InChIKey	QXZYYVLQKGZUJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	1.7491
PSA	51.81
MR	74.4194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.22284
PM7_Total_Energy_ev	-2697.04393
PM7_Electronic_Energy_ev	-18155.98611
PM7_Dipole_Debye	4.31762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.776
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	265.59
PM7_COSMO_Volue_cubic_ang	293.35
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	7.776
PM7_Energy_Gap_ev	7.331
PM7_Global_Hardness_ev	3.6655
PM7_Global_Softness_ev	0.27281407720638384
PM7_Chemical_Potential_ev	-4.1105
PM7_Electronigativity_ev	4.1105
PM7_Back_Donation_Energy_ev	-0.916375
PM7_Electrophilicity_ev	2.304762003819397
OPENEYE_Name	3-[(~{E})-(3-methyl-5-methylene-pyrrol-2-ylidene)methyl]-1~{H}-indol-2-ol
SMILES	c1ccc2c(c1)c(c([nH]2)O)C=c3c(cc(=C)[nH]3)C
Canonical_SMILES	C=c1[nH]/c(=C/c2c(O)[nH]c3c2cccc3)/c(c1)C
InChI	1/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16-18H,2H2,1H3
InChI_3D	1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16-18H,2H2,1H3/b14-8+
AuxInfo	1/0/N:14,15,1,2,3,4,5,13,7,10,6,11,8,9,12,16,17,18/rA:32nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5;d4s6;s7;s5;s6;d11;w9s11;s7;d10;s9s10;s8s12;s12;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.6171,-2.9962,0;1.736,-.0012,0;4.6209,-3.0994,0;1.736,1.0058,0;4.2126,-2.1848,0;5.8238,-2.0179,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;4.1207,-3.9653,0;6.7381,-1.6128,0;4.9599,-1.5134,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.9516,-3.3678,0;2.8999,-2.3484,0;3.6877,-3.7152,0;4.5536,-4.2154,0;3.8706,-4.3983,0;7.1421,-1.9075,0;6.7913,-1.1157,0;4.9091,-1.016,0;2.8483,1.7924,0;4.5358,.9354,0;
Duplicates	DB06436_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06436_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06436_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06436_t1.sdf