CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5623 (2397)

Formula C₁₂H₁₀N₂

MW 182.22

InChIKey PSFDQSOCUJVVGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

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 2.56

logP 3.0245

PSA 28.68

MR 58.5657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.81772

PM7_Total_Energy_ev -1980.75468

PM7_Electronic_Energy_ev -11806.09335

PM7_Dipole_Debye 2.9789

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 212.25

PM7_COSMO_Volue_cubic_ang 219.44

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 2.6516446134347276

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

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)C

Canonical_SMILES Cc1nccc2c1[nH]c1c2cccc1

InChI 1/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3

InChI_3D 1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3

AuxInfo 1/0/N:12,1,2,3,4,5,6,11,7,8,9,10,13,14/rA:24nCCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;s11;s6d11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s14;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;2.1548,2.5893,0;

Duplicates ChEBI5623

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5623.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5623.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5623.sdf

Formula	C₁₂H₁₀N₂
MW	182.22
InChIKey	PSFDQSOCUJVVGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
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	2.56
logP	3.0245
PSA	28.68
MR	58.5657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.81772
PM7_Total_Energy_ev	-1980.75468
PM7_Electronic_Energy_ev	-11806.09335
PM7_Dipole_Debye	2.9789
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	212.25
PM7_COSMO_Volue_cubic_ang	219.44
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	2.6516446134347276
OPENEYE_Name	1-methyl-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)C
Canonical_SMILES	Cc1nccc2c1[nH]c1c2cccc1
InChI	1/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
InChI_3D	1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,6,11,7,8,9,10,13,14/rA:24nCCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;s11;s6d11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s14;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;2.1548,2.5893,0;
Duplicates	ChEBI5623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5623.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5623.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5623.sdf