CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193984_s0_p7 (107322)

Formula C₁₁H₁₅N₂O

MW 191.25

InChIKey CBQYNPHHHJTCJS-IKLKAYKENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.2514

PSA 36.7

MR 62.6602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.69042

PM7_Total_Energy_ev -2214.48892

PM7_Electronic_Energy_ev -14409.44384

PM7_Dipole_Debye 6.78703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.564

PM7_LUMO_Energy_ev -3.678

PM7_COSMO_Area_square_ang 216.61

PM7_COSMO_Volue_cubic_ang 236.44

PM7_Electron_Affinity_ev 3.678

PM7_Ionization_Energy_ev 12.564

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -8.121

PM7_Electronigativity_ev 8.121

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 7.4218592167454425

OPENEYE_Name (3~{S},3~{a}~{R},8~{b}~{S})-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-8~{b}-ol

SMILES c1ccc2c(c1)C3(CC[NH+](C3N2)C)O

Canonical_SMILES C[N@H+]1CC[C@]2([C@@H]1Nc1c2cccc1)O

InChI 1/C11H14N2O/c1-13-7-6-11(14)8-4-2-3-5-9(8)12-10(11)13/h2-5,10,12,14H,6-7H2,1H3/p+1/fC11H15N2O/h13H/q+1

InChI_3D 1S/C11H14N2O/c1-13-7-6-11(14)8-4-2-3-5-9(8)12-10(11)13/h2-5,10,12,14H,6-7H2,1H3/p+1/t10-,11+/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,7,8,5,6,9,10,12,13,14/F:m/rA:29cCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s5s7s9;;s6s9;s8s9s11;s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s11;s11;s11;s12;s14;s13;/rC:.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;1.7426,.9967,0;1.7415,-.0079,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;4.4543,-.1654,0;2.6967,-.3194,0;4.2422,.8118,0;1.6675,2.7202,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;.86,-1.0043,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.4432,.9743,0;4.943,-.0594,0;4.5604,-.6541,0;3.9657,-.2715,0;2.8509,-.795,0;1.1704,2.6672,0;4.7392,.8662,0;

Duplicates ChEBI193984_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193984_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193984_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193984_s0_p7.sdf

Formula	C₁₁H₁₅N₂O
MW	191.25
InChIKey	CBQYNPHHHJTCJS-IKLKAYKENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.2514
PSA	36.7
MR	62.6602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.69042
PM7_Total_Energy_ev	-2214.48892
PM7_Electronic_Energy_ev	-14409.44384
PM7_Dipole_Debye	6.78703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.564
PM7_LUMO_Energy_ev	-3.678
PM7_COSMO_Area_square_ang	216.61
PM7_COSMO_Volue_cubic_ang	236.44
PM7_Electron_Affinity_ev	3.678
PM7_Ionization_Energy_ev	12.564
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-8.121
PM7_Electronigativity_ev	8.121
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	7.4218592167454425
OPENEYE_Name	(3~{S},3~{a}~{R},8~{b}~{S})-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-8~{b}-ol
SMILES	c1ccc2c(c1)C3(CC[NH+](C3N2)C)O
Canonical_SMILES	C[N@H+]1CC[C@]2([C@@H]1Nc1c2cccc1)O
InChI	1/C11H14N2O/c1-13-7-6-11(14)8-4-2-3-5-9(8)12-10(11)13/h2-5,10,12,14H,6-7H2,1H3/p+1/fC11H15N2O/h13H/q+1
InChI_3D	1S/C11H14N2O/c1-13-7-6-11(14)8-4-2-3-5-9(8)12-10(11)13/h2-5,10,12,14H,6-7H2,1H3/p+1/t10-,11+/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,7,8,5,6,9,10,12,13,14/F:m/rA:29cCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s5s7s9;;s6s9;s8s9s11;s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s11;s11;s11;s12;s14;s13;/rC:.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;1.7426,.9967,0;1.7415,-.0079,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;4.4543,-.1654,0;2.6967,-.3194,0;4.2422,.8118,0;1.6675,2.7202,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;.86,-1.0043,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.4432,.9743,0;4.943,-.0594,0;4.5604,-.6541,0;3.9657,-.2715,0;2.8509,-.795,0;1.1704,2.6672,0;4.7392,.8662,0;
Duplicates	ChEBI193984_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193984_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193984_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193984_s0_p7.sdf