CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192558_t0 (106114)

Formula C₁₂H₁₀N₂O

MW 198.22

InChIKey SATMZMMKDDTOSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.7301

PSA 48.91

MR 60.5887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.59226

PM7_Total_Energy_ev -2276.21545

PM7_Electronic_Energy_ev -13461.40536

PM7_Dipole_Debye 2.32533

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 221.62

PM7_COSMO_Volue_cubic_ang 230.1

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 2.6694563827145164

OPENEYE_Name 1-methyl-9~{H}-pyrido[3,4-b]indol-7-ol

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)C)O

Canonical_SMILES Oc1ccc2c(c1)[nH]c1c2ccnc1C

InChI 1/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3

InChI_3D 1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3

AuxInfo 1/0/N:12,2,1,3,5,4,11,10,6,7,8,9,13,14,15/rA:25nCCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;;d3;s1;s3s6;s4d6;d7;s2d4;s9;s11;s5d11;s8s9;s10;s1;s2;s3;s4;s5;s12;s12;s12;s14;s15;/rC:.9816,-.2059,0;;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;-.3143,.9606,0;3.9487,1.7045,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;-1.2925,1.1683,0;1.1369,-.6812,0;-.3337,-.3724,0;3.1701,-.6803,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;2.1548,2.5893,0;-1.627,.7967,0;

Duplicates ChEBI192558_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192558_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192558_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192558_t0.sdf

Formula	C₁₂H₁₀N₂O
MW	198.22
InChIKey	SATMZMMKDDTOSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.7301
PSA	48.91
MR	60.5887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.59226
PM7_Total_Energy_ev	-2276.21545
PM7_Electronic_Energy_ev	-13461.40536
PM7_Dipole_Debye	2.32533
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	221.62
PM7_COSMO_Volue_cubic_ang	230.1
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	2.6694563827145164
OPENEYE_Name	1-methyl-9~{H}-pyrido[3,4-b]indol-7-ol
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)C)O
Canonical_SMILES	Oc1ccc2c(c1)[nH]c1c2ccnc1C
InChI	1/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3
InChI_3D	1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3
AuxInfo	1/0/N:12,2,1,3,5,4,11,10,6,7,8,9,13,14,15/rA:25nCCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;;d3;s1;s3s6;s4d6;d7;s2d4;s9;s11;s5d11;s8s9;s10;s1;s2;s3;s4;s5;s12;s12;s12;s14;s15;/rC:.9816,-.2059,0;;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;-.3143,.9606,0;3.9487,1.7045,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;-1.2925,1.1683,0;1.1369,-.6812,0;-.3337,-.3724,0;3.1701,-.6803,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;2.1548,2.5893,0;-1.627,.7967,0;
Duplicates	ChEBI192558_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192558_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192558_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192558_t0.sdf