CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27943 (7927)

Formula C₁₂H₁₂N₂O

MW 200.24

InChIKey RHVPEFQDYMMNSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.6742

PSA 48.38

MR 64.7647

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.97421

PM7_Total_Energy_ev -2303.10927

PM7_Electronic_Energy_ev -14046.56435

PM7_Dipole_Debye 1.79787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 225.83

PM7_COSMO_Volue_cubic_ang 235.75

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -4.462

PM7_Electronigativity_ev 4.462

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 2.541414858309931

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

SMILES c1cc(cc2c1c3c([nH]2)C(=NCC3)C)O

Canonical_SMILES Oc1ccc2c(c1)[nH]c1c2CCN=C1C

InChI 1/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3

InChI_3D 1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3

AuxInfo 1/0/N:12,2,1,10,11,3,9,7,4,5,6,8,13,14,15/rA:27nCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;s8;s5;s10;s9;d9s11;s6s8;s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s12;s14;s15;/rC:.9816,-.2059,0;;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;-.3143,.9606,0;2.9705,1.497,0;3.9487,1.7045,0;3.3258,-.2052,0;4.3095,.0013,0;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;.2068,2.1833,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;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 ChEBI27943

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27943.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27943.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27943.sdf

Formula	C₁₂H₁₂N₂O
MW	200.24
InChIKey	RHVPEFQDYMMNSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.6742
PSA	48.38
MR	64.7647
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.97421
PM7_Total_Energy_ev	-2303.10927
PM7_Electronic_Energy_ev	-14046.56435
PM7_Dipole_Debye	1.79787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	225.83
PM7_COSMO_Volue_cubic_ang	235.75
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-4.462
PM7_Electronigativity_ev	4.462
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	2.541414858309931
OPENEYE_Name	1-methyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-7-ol
SMILES	c1cc(cc2c1c3c([nH]2)C(=NCC3)C)O
Canonical_SMILES	Oc1ccc2c(c1)[nH]c1c2CCN=C1C
InChI	1/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3
InChI_3D	1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3
AuxInfo	1/0/N:12,2,1,10,11,3,9,7,4,5,6,8,13,14,15/rA:27nCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;s8;s5;s10;s9;d9s11;s6s8;s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s12;s14;s15;/rC:.9816,-.2059,0;;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;-.3143,.9606,0;2.9705,1.497,0;3.9487,1.7045,0;3.3258,-.2052,0;4.3095,.0013,0;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;.2068,2.1833,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;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	ChEBI27943
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27943.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27943.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27943.sdf