CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182291 (97482)

Formula C₁₁H₈N₂

MW 168.2

InChIKey RDMFHRSPDKWERA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 0

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 2.12

logP 2.7161

PSA 28.68

MR 53.5997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.66601

PM7_Total_Energy_ev -1830.73399

PM7_Electronic_Energy_ev -10281.48285

PM7_Dipole_Debye 3.74572

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 194.8

PM7_COSMO_Volue_cubic_ang 199.69

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 2.754449098879688

OPENEYE_Name 5~{H}-pyrido[4,3-b]indole

SMILES c1ccc2c(c1)c3cnccc3[nH]2

Canonical_SMILES c1ccc2c(c1)[nH]c1c2cncc1

InChI 1/C11H8N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-7,13H

InChI_3D 1S/C11H8N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-7,13H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/rA:21nCCCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d9;s6d7;s10s11;s1;s2;s3;s4;s5;s6;s7;s13;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-4.2648,.7681,0;-4.9434,.0258,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.6369,-.9329,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.4164,1.2446,0;-5.4318,.1328,0;-3.4989,-1.6252,0;-2.4775,1.6478,0;

Duplicates ChEBI182291

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182291.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182291.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182291.sdf

Formula	C₁₁H₈N₂
MW	168.2
InChIKey	RDMFHRSPDKWERA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	0
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	2.12
logP	2.7161
PSA	28.68
MR	53.5997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.66601
PM7_Total_Energy_ev	-1830.73399
PM7_Electronic_Energy_ev	-10281.48285
PM7_Dipole_Debye	3.74572
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	194.8
PM7_COSMO_Volue_cubic_ang	199.69
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	2.754449098879688
OPENEYE_Name	5~{H}-pyrido[4,3-b]indole
SMILES	c1ccc2c(c1)c3cnccc3[nH]2
Canonical_SMILES	c1ccc2c(c1)[nH]c1c2cncc1
InChI	1/C11H8N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-7,13H
InChI_3D	1S/C11H8N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-7,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/rA:21nCCCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d9;s6d7;s10s11;s1;s2;s3;s4;s5;s6;s7;s13;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-4.2648,.7681,0;-4.9434,.0258,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.6369,-.9329,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.4164,1.2446,0;-5.4318,.1328,0;-3.4989,-1.6252,0;-2.4775,1.6478,0;
Duplicates	ChEBI182291
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182291.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182291.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182291.sdf