CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34881_p7 (11321)

Formula C₂₉H₃₂NO₂

MW 426.58

InChIKey JEYWNNAZDLFBFF-CRWMZVRDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 6.2272

PSA 22.9

MR 136.637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.77372

PM7_Total_Energy_ev -4763.14657

PM7_Electronic_Energy_ev -43412.84502

PM7_Dipole_Debye 30.5083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -3.986

PM7_COSMO_Area_square_ang 463.56

PM7_COSMO_Volue_cubic_ang 547.68

PM7_Electron_Affinity_ev 3.986

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 5.924

PM7_Global_Hardness_ev 2.962

PM7_Global_Softness_ev 0.337609723160027

PM7_Chemical_Potential_ev -6.948

PM7_Electronigativity_ev 6.948

PM7_Back_Donation_Energy_ev -0.7405

PM7_Electrophilicity_ev 8.149004726536123

OPENEYE_Name 1-[2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidin-1-ium

SMILES c1ccc(cc1)C2=C(c3ccc(cc3CC2)OC)c4ccc(cc4)OCC[NH+]5CCCC5

Canonical_SMILES COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCC[NH+]1CCCC1)c1ccccc1

InChI 1/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3/p+1/fC29H32NO2/h30H/q+1

InChI_3D 1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3/p+1

AuxInfo 1/1/N:27,1,2,3,23,24,4,5,6,7,21,9,10,11,22,8,25,26,28,29,12,14,13,16,17,18,20,15,19,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;s6d7;d4s5;s8;s12d15;s9d10;s11d12;s13s15;s14d19;s16;s20s21;;s23;s23;s24;;;s28;s25s26s28;s18s27;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:2.6789,7.5452,0;1.7018,7.3323,0;2.9886,8.4961,0;1.0276,8.0779,0;2.3144,9.2416,0;-.1873,7.163,0;-1.8385,7.6956,0;-1.9749,10.102,0;-.4958,6.2064,0;-2.1471,6.7389,0;-2.6481,10.8421,0;-1.3577,12.0163,0;-.8602,7.9028,0;1.3305,9.0363,0;-.9948,10.3091,0;-.6875,11.2667,0;-1.4773,5.9895,0;-2.3396,11.7993,0;-.323,9.5683,0;.6597,9.778,0;.2916,11.4834,0;.9671,10.7356,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.9896,12.326,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-3.0125,12.539,0;-2.0145,4.3239,0;3.0143,7.1744,0;1.549,6.8562,0;3.4776,8.6004,0;.539,7.9714,0;2.4693,9.717,0;.3014,7.2688,0;-2.1734,8.0669,0;-2.1284,9.6262,0;-.1594,5.8365,0;-2.6362,6.6354,0;-3.1368,10.7363,0;-1.2043,12.4922,0;.1015,11.9458,0;.7147,11.75,0;1.274,11.1303,0;1.4092,10.5021,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.8831,11.8375,0;-4.0961,12.8145,0;-4.4781,12.2195,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates ChEBI34881_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34881_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34881_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34881_p7.sdf

Formula	C₂₉H₃₂NO₂
MW	426.58
InChIKey	JEYWNNAZDLFBFF-CRWMZVRDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	6.2272
PSA	22.9
MR	136.637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.77372
PM7_Total_Energy_ev	-4763.14657
PM7_Electronic_Energy_ev	-43412.84502
PM7_Dipole_Debye	30.5083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-3.986
PM7_COSMO_Area_square_ang	463.56
PM7_COSMO_Volue_cubic_ang	547.68
PM7_Electron_Affinity_ev	3.986
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	5.924
PM7_Global_Hardness_ev	2.962
PM7_Global_Softness_ev	0.337609723160027
PM7_Chemical_Potential_ev	-6.948
PM7_Electronigativity_ev	6.948
PM7_Back_Donation_Energy_ev	-0.7405
PM7_Electrophilicity_ev	8.149004726536123
OPENEYE_Name	1-[2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidin-1-ium
SMILES	c1ccc(cc1)C2=C(c3ccc(cc3CC2)OC)c4ccc(cc4)OCC[NH+]5CCCC5
Canonical_SMILES	COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCC[NH+]1CCCC1)c1ccccc1
InChI	1/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3/p+1/fC29H32NO2/h30H/q+1
InChI_3D	1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3/p+1
AuxInfo	1/1/N:27,1,2,3,23,24,4,5,6,7,21,9,10,11,22,8,25,26,28,29,12,14,13,16,17,18,20,15,19,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;s6d7;d4s5;s8;s12d15;s9d10;s11d12;s13s15;s14d19;s16;s20s21;;s23;s23;s24;;;s28;s25s26s28;s18s27;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:2.6789,7.5452,0;1.7018,7.3323,0;2.9886,8.4961,0;1.0276,8.0779,0;2.3144,9.2416,0;-.1873,7.163,0;-1.8385,7.6956,0;-1.9749,10.102,0;-.4958,6.2064,0;-2.1471,6.7389,0;-2.6481,10.8421,0;-1.3577,12.0163,0;-.8602,7.9028,0;1.3305,9.0363,0;-.9948,10.3091,0;-.6875,11.2667,0;-1.4773,5.9895,0;-2.3396,11.7993,0;-.323,9.5683,0;.6597,9.778,0;.2916,11.4834,0;.9671,10.7356,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.9896,12.326,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-3.0125,12.539,0;-2.0145,4.3239,0;3.0143,7.1744,0;1.549,6.8562,0;3.4776,8.6004,0;.539,7.9714,0;2.4693,9.717,0;.3014,7.2688,0;-2.1734,8.0669,0;-2.1284,9.6262,0;-.1594,5.8365,0;-2.6362,6.6354,0;-3.1368,10.7363,0;-1.2043,12.4922,0;.1015,11.9458,0;.7147,11.75,0;1.274,11.1303,0;1.4092,10.5021,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.8831,11.8375,0;-4.0961,12.8145,0;-4.4781,12.2195,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	ChEBI34881_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34881_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34881_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34881_p7.sdf