CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193984_s0_p0 (107321)

Formula C₁₁H₁₄N₂O

MW 190.24

InChIKey CBQYNPHHHJTCJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.0372

PSA 35.5

MR 61.6975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.40216

PM7_Total_Energy_ev -2207.41762

PM7_Electronic_Energy_ev -14044.8968

PM7_Dipole_Debye 1.38755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev 0.068

PM7_COSMO_Area_square_ang 215.18

PM7_COSMO_Volue_cubic_ang 233.67

PM7_Electron_Affinity_ev -0.068

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -4.233

PM7_Electronigativity_ev 4.233

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 2.0830375494071145

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

SMILES c1ccc2c(c1)C3(CCN(C3N2)C)O

Canonical_SMILES CN1CC[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

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/t10-,11+/m1/s1

AuxInfo 1/0/N:11,1,2,3,4,7,8,5,6,9,10,12,13,14/rA:28cCCCCCCCCCCCNNOHHHHHHHHHHHHHH/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;/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;5.0537,.2275,0;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;3.5855,.0942,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;2.8509,-.795,0;1.1704,2.6672,0;

Duplicates ChEBI193984_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193984_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193984_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193984_s0_p0.sdf

Formula	C₁₁H₁₄N₂O
MW	190.24
InChIKey	CBQYNPHHHJTCJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.0372
PSA	35.5
MR	61.6975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.40216
PM7_Total_Energy_ev	-2207.41762
PM7_Electronic_Energy_ev	-14044.8968
PM7_Dipole_Debye	1.38755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	0.068
PM7_COSMO_Area_square_ang	215.18
PM7_COSMO_Volue_cubic_ang	233.67
PM7_Electron_Affinity_ev	-0.068
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-4.233
PM7_Electronigativity_ev	4.233
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	2.0830375494071145
OPENEYE_Name	(3~{S},3~{a}~{R},8~{b}~{S})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-ol
SMILES	c1ccc2c(c1)C3(CCN(C3N2)C)O
Canonical_SMILES	CN1CC[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
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/t10-,11+/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,7,8,5,6,9,10,12,13,14/rA:28cCCCCCCCCCCCNNOHHHHHHHHHHHHHH/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;/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;5.0537,.2275,0;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;3.5855,.0942,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;2.8509,-.795,0;1.1704,2.6672,0;
Duplicates	ChEBI193984_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193984_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193984_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193984_s0_p0.sdf