CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48845_p0 (14106)

Formula C₁₃H₁₈N₂O

MW 218.3

InChIKey HKGWQUVGHPDEBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.7642

PSA 26.71

MR 72.267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.87096

PM7_Total_Energy_ev -2507.16667

PM7_Electronic_Energy_ev -17654.47711

PM7_Dipole_Debye 2.51184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.751

PM7_LUMO_Energy_ev 0.183

PM7_COSMO_Area_square_ang 242.57

PM7_COSMO_Volue_cubic_ang 274.19

PM7_Electron_Affinity_ev -0.183

PM7_Ionization_Energy_ev 7.751

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -3.784

PM7_Electronigativity_ev 3.784

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 1.804720947819511

OPENEYE_Name (3~{S},3~{a}~{R},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indol-7-ol

SMILES c1cc(cc2c1N(C3C2(CCN3C)C)C)O

Canonical_SMILES CN1CC[C@@]2([C@H]1N(C)c1c2cc(cc1)O)C

InChI 1/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3

InChI_3D 1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1

AuxInfo 1/0/N:11,13,12,2,1,7,8,3,6,4,5,9,10,15,14,16/rA:34cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;;s4s7s9;s10;;;s5s9s12;s8s9s13;s6;s1;s2;s3;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;3.0051,-1.2706,0;5.0537,.2275,0;2.6967,-.3194,0;4.2422,.8118,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.5855,.0942,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-1.2933,1.2589,0;

Duplicates ChEBI48845_p0;ChEBI94740_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48845_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48845_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48845_p0.sdf

Formula	C₁₃H₁₈N₂O
MW	218.3
InChIKey	HKGWQUVGHPDEBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.7642
PSA	26.71
MR	72.267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.87096
PM7_Total_Energy_ev	-2507.16667
PM7_Electronic_Energy_ev	-17654.47711
PM7_Dipole_Debye	2.51184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.751
PM7_LUMO_Energy_ev	0.183
PM7_COSMO_Area_square_ang	242.57
PM7_COSMO_Volue_cubic_ang	274.19
PM7_Electron_Affinity_ev	-0.183
PM7_Ionization_Energy_ev	7.751
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-3.784
PM7_Electronigativity_ev	3.784
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	1.804720947819511
OPENEYE_Name	(3~{S},3~{a}~{R},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indol-7-ol
SMILES	c1cc(cc2c1N(C3C2(CCN3C)C)C)O
Canonical_SMILES	CN1CC[C@@]2([C@H]1N(C)c1c2cc(cc1)O)C
InChI	1/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3
InChI_3D	1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1
AuxInfo	1/0/N:11,13,12,2,1,7,8,3,6,4,5,9,10,15,14,16/rA:34cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;;s4s7s9;s10;;;s5s9s12;s8s9s13;s6;s1;s2;s3;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;3.0051,-1.2706,0;5.0537,.2275,0;2.6967,-.3194,0;4.2422,.8118,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.5855,.0942,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-1.2933,1.2589,0;
Duplicates	ChEBI48845_p0;ChEBI94740_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48845_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48845_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48845_p0.sdf