CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6536_p0 (2880)

Formula C₁₃H₁₇NO₃

MW 235.28

InChIKey PNFBXEKHLUDPIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 1.9107

PSA 30.93

MR 68.047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.04646

PM7_Total_Energy_ev -2897.00122

PM7_Electronic_Energy_ev -19572.35133

PM7_Dipole_Debye 2.35633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev 0.23

PM7_COSMO_Area_square_ang 254.46

PM7_COSMO_Volue_cubic_ang 279.07

PM7_Electron_Affinity_ev -0.23

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.103

PM7_Electronigativity_ev 4.103

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 1.9426043157165935

OPENEYE_Name (8~{R},9~{S})-4-methoxy-8,9-dimethyl-7,9-dihydro-6~{H}-[1,3]dioxolo[4,5-h]isoquinoline

SMILES c1c2c(c3c(c1OC)OCO3)C(N(CC2)C)C

Canonical_SMILES COc1cc2CCN([C@H](c2c2c1OCO2)C)C

InChI 1/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3

InChI_3D 1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/t8-/m0/s1

AuxInfo 1/0/N:11,12,13,7,8,1,9,10,2,6,3,5,4,14,17,16,15/rA:34cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;s2;s7;;s3;s10;;;s8s10s12;s4s9;s5s9;s6s13;s1;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4748,.0022,0;.8679,-.4978,0;;3.817,2.5999,0;.8679,1.5134,0;1.5122,2.2782,0;-.8675,1.5031,0;4.3413,-1.4975,0;0,1.0056,0;2.814,2.4976,0;4.224,1.6775,0;4.341,-.4975,0;2.6037,-.9989,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;3.7146,3.0893,0;4.293,2.7529,0;.5458,1.8958,0;1.1298,2.6003,0;1.8946,1.9561,0;1.8343,2.6606,0;-.6187,1.9368,0;-1.1162,1.0694,0;-1.3012,1.7518,0;3.8413,-1.4977,0;4.3415,-1.9975,0;4.8413,-1.4973,0;

Duplicates ChEBI6536_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6536_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6536_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6536_p0.sdf

Formula	C₁₃H₁₇NO₃
MW	235.28
InChIKey	PNFBXEKHLUDPIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	1.9107
PSA	30.93
MR	68.047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.04646
PM7_Total_Energy_ev	-2897.00122
PM7_Electronic_Energy_ev	-19572.35133
PM7_Dipole_Debye	2.35633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	0.23
PM7_COSMO_Area_square_ang	254.46
PM7_COSMO_Volue_cubic_ang	279.07
PM7_Electron_Affinity_ev	-0.23
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.103
PM7_Electronigativity_ev	4.103
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	1.9426043157165935
OPENEYE_Name	(8~{R},9~{S})-4-methoxy-8,9-dimethyl-7,9-dihydro-6~{H}-[1,3]dioxolo[4,5-h]isoquinoline
SMILES	c1c2c(c3c(c1OC)OCO3)C(N(CC2)C)C
Canonical_SMILES	COc1cc2CCN([C@H](c2c2c1OCO2)C)C
InChI	1/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3
InChI_3D	1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/t8-/m0/s1
AuxInfo	1/0/N:11,12,13,7,8,1,9,10,2,6,3,5,4,14,17,16,15/rA:34cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;s2;s7;;s3;s10;;;s8s10s12;s4s9;s5s9;s6s13;s1;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4748,.0022,0;.8679,-.4978,0;;3.817,2.5999,0;.8679,1.5134,0;1.5122,2.2782,0;-.8675,1.5031,0;4.3413,-1.4975,0;0,1.0056,0;2.814,2.4976,0;4.224,1.6775,0;4.341,-.4975,0;2.6037,-.9989,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;3.7146,3.0893,0;4.293,2.7529,0;.5458,1.8958,0;1.1298,2.6003,0;1.8946,1.9561,0;1.8343,2.6606,0;-.6187,1.9368,0;-1.1162,1.0694,0;-1.3012,1.7518,0;3.8413,-1.4977,0;4.3415,-1.9975,0;4.8413,-1.4973,0;
Duplicates	ChEBI6536_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6536_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6536_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6536_p0.sdf