CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31030_p7 (9068)

Formula C₂₀H₂₇N₂O₂

MW 327.45

InChIKey QFRVOGLOHJOHAY-CIQJWNJINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.1088

PSA 47.96

MR 97.5034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.99799

PM7_Total_Energy_ev -3776.6902

PM7_Electronic_Energy_ev -31937.0119

PM7_Dipole_Debye 19.85547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.013

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 362.1

PM7_COSMO_Volue_cubic_ang 421.63

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 11.013

PM7_Energy_Gap_ev 7.132

PM7_Global_Hardness_ev 3.566

PM7_Global_Softness_ev 0.28042624789680315

PM7_Chemical_Potential_ev -7.447

PM7_Electronigativity_ev 7.447

PM7_Back_Donation_Energy_ev -0.8915

PM7_Electrophilicity_ev 7.77591264722378

OPENEYE_Name 2-[(6~{S})-6-(3,4-dimethoxyphenyl)-7,8-dihydro-5~{H}-quinolin-6-yl]ethyl-methyl-ammonium

SMILES c1cc2c(nc1)CCC(C2)(c3ccc(c(c3)OC)OC)CC[NH2+]C

Canonical_SMILES C[NH2+]CC[C@@]1(CCc2c(C1)cccn2)c1ccc(c(c1)OC)OC

InChI 1/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/p+1/fC20H27N2O2/h21H/q+1

InChI_3D 1S/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,3,4,13,14,19,6,20,5,12,8,7,11,9,10,15,22,21,23,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3d5;s2;s4;s5d9;d8;s8;s11;s13;s7s12s14;;;;s15;s19;d6s11;s16s20;s9s17;s10s18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-1.5796,-1.8226,0;-1.9238,-2.7615,0;.0512,-2.4153,0;3.4848,1.0014,0;-.5953,-1.6456,0;1.7371,0,0;-1.2773,-3.5312,0;-.2865,-3.362,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;-3.9399,.6907,0;-2.6069,-4.6413,0;.0151,-5.0676,0;-.985,.1727,0;-1.97,.3454,0;2.6125,1.5125,0;-2.9549,.5181,0;-1.6216,-4.4701,0;.3566,-4.1278,0;3.9121,-.2597,0;2.6011,-1.0053,0;-1.9011,-1.4398,0;-2.4163,-2.8479,0;.5433,-2.3268,0;3.9191,1.2491,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.4922,.9211,0;-.1729,1.4781,0;-4.0263,.1983,0;-3.8536,1.1832,0;-4.4324,.7771,0;-2.6925,-4.1487,0;-2.5213,-5.1339,0;-3.0995,-4.7269,0;-.4548,-4.8969,0;.485,-5.2384,0;-.1557,-5.5376,0;-1.0713,-.3198,0;-.8986,.6652,0;-2.0563,-.1471,0;-1.8836,.8379,0;-2.8686,1.0105,0;-3.0413,.0256,0;

Duplicates ChEBI31030_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31030_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31030_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31030_p7.sdf

Formula	C₂₀H₂₇N₂O₂
MW	327.45
InChIKey	QFRVOGLOHJOHAY-CIQJWNJINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.1088
PSA	47.96
MR	97.5034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.99799
PM7_Total_Energy_ev	-3776.6902
PM7_Electronic_Energy_ev	-31937.0119
PM7_Dipole_Debye	19.85547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.013
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	362.1
PM7_COSMO_Volue_cubic_ang	421.63
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	11.013
PM7_Energy_Gap_ev	7.132
PM7_Global_Hardness_ev	3.566
PM7_Global_Softness_ev	0.28042624789680315
PM7_Chemical_Potential_ev	-7.447
PM7_Electronigativity_ev	7.447
PM7_Back_Donation_Energy_ev	-0.8915
PM7_Electrophilicity_ev	7.77591264722378
OPENEYE_Name	2-[(6~{S})-6-(3,4-dimethoxyphenyl)-7,8-dihydro-5~{H}-quinolin-6-yl]ethyl-methyl-ammonium
SMILES	c1cc2c(nc1)CCC(C2)(c3ccc(c(c3)OC)OC)CC[NH2+]C
Canonical_SMILES	C[NH2+]CC[C@@]1(CCc2c(C1)cccn2)c1ccc(c(c1)OC)OC
InChI	1/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/p+1/fC20H27N2O2/h21H/q+1
InChI_3D	1S/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,3,4,13,14,19,6,20,5,12,8,7,11,9,10,15,22,21,23,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3d5;s2;s4;s5d9;d8;s8;s11;s13;s7s12s14;;;;s15;s19;d6s11;s16s20;s9s17;s10s18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-1.5796,-1.8226,0;-1.9238,-2.7615,0;.0512,-2.4153,0;3.4848,1.0014,0;-.5953,-1.6456,0;1.7371,0,0;-1.2773,-3.5312,0;-.2865,-3.362,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;-3.9399,.6907,0;-2.6069,-4.6413,0;.0151,-5.0676,0;-.985,.1727,0;-1.97,.3454,0;2.6125,1.5125,0;-2.9549,.5181,0;-1.6216,-4.4701,0;.3566,-4.1278,0;3.9121,-.2597,0;2.6011,-1.0053,0;-1.9011,-1.4398,0;-2.4163,-2.8479,0;.5433,-2.3268,0;3.9191,1.2491,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.4922,.9211,0;-.1729,1.4781,0;-4.0263,.1983,0;-3.8536,1.1832,0;-4.4324,.7771,0;-2.6925,-4.1487,0;-2.5213,-5.1339,0;-3.0995,-4.7269,0;-.4548,-4.8969,0;.485,-5.2384,0;-.1557,-5.5376,0;-1.0713,-.3198,0;-.8986,.6652,0;-2.0563,-.1471,0;-1.8836,.8379,0;-2.8686,1.0105,0;-3.0413,.0256,0;
Duplicates	ChEBI31030_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31030_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31030_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31030_p7.sdf