CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186306_p0 (100850)

Formula C₃₁H₃₃NO₂

MW 451.61

InChIKey LSRSTEGFQPNESQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.56

logP 7.4482

PSA 25.61

MR 144.549

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.44266

PM7_Total_Energy_ev -5028.77849

PM7_Electronic_Energy_ev -46575.73015

PM7_Dipole_Debye 1.59263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 491.44

PM7_COSMO_Volue_cubic_ang 566.33

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.5133238562936158

OPENEYE_Name 1-[2-[4-(2-phenyl-6,7,8,9-tetrahydro-5~{H}-cyclohepta[f]benzofuran-3-yl)phenoxy]ethyl]pyrrolidine

SMILES c1ccc(cc1)c2c(c3cc4c(cc3o2)CCCCC4)c5ccc(cc5)OCCN6CCCC6

Canonical_SMILES c1ccc(cc1)c1oc2c(c1c1ccc(cc1)OCCN1CCCC1)cc1c(c2)CCCCC1

InChI 1/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2

InChI_3D 1S/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2

AuxInfo 1/0/N:1,25,2,3,23,24,26,27,4,5,21,22,6,7,8,9,28,29,30,31,10,11,13,14,16,17,19,12,18,15,20,32,34,33/E:(3,4)(7,8)(9,10)(13,14)(15,16)(17,18)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s6d7;d4s5;s12s13;s10;s11d16;d11s12;s8d9;s14d15;s16;s17;s21;s22;s23s24;;s26;s26;s27;;s30;s28s29s30;s18s20;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:6.1645,3.5783,0;5.212,3.883,0;6.9085,4.2465,0;5.0014,4.8659,0;6.6979,5.2294,0;3.1054,5.0518,0;2.2356,6.553,0;2.2357,4.5478,0;1.3659,6.0491,0;4.0456,8.6735,0;6.0116,9.0977,0;4.7188,7.9286,0;3.101,6.0518,0;5.7433,5.5441,0;4.6152,6.9291,0;4.3517,9.6255,0;5.3323,9.8414,0;5.7013,8.1391,0;1.3615,5.0439,0;5.5338,6.5219,0;3.5638,10.2593,0;5.7757,10.7502,0;3.5642,11.2666,0;5.3411,11.6625,0;4.3567,11.8886,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;6.2049,7.2697,0;.4962,4.5426,0;6.2692,3.0894,0;4.8415,3.5473,0;7.384,4.0921,0;4.5252,5.0183,0;7.0699,5.5635,0;3.5392,4.8031,0;2.2356,7.053,0;2.2379,4.0478,0;.9332,6.2997,0;3.5568,8.5683,0;6.5003,9.2036,0;3.3455,9.8095,0;3.0765,10.3714,0;6.1681,11.0602,0;6.1651,10.4366,0;3.0764,11.1567,0;3.3496,11.7182,0;5.3423,12.1625,0;5.8289,11.7722,0;3.9675,12.2025,0;4.5752,12.3383,0;.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;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates ChEBI186306_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186306_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186306_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186306_p0.sdf

Formula	C₃₁H₃₃NO₂
MW	451.61
InChIKey	LSRSTEGFQPNESQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.56
logP	7.4482
PSA	25.61
MR	144.549
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.44266
PM7_Total_Energy_ev	-5028.77849
PM7_Electronic_Energy_ev	-46575.73015
PM7_Dipole_Debye	1.59263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	491.44
PM7_COSMO_Volue_cubic_ang	566.33
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.5133238562936158
OPENEYE_Name	1-[2-[4-(2-phenyl-6,7,8,9-tetrahydro-5~{H}-cyclohepta[f]benzofuran-3-yl)phenoxy]ethyl]pyrrolidine
SMILES	c1ccc(cc1)c2c(c3cc4c(cc3o2)CCCCC4)c5ccc(cc5)OCCN6CCCC6
Canonical_SMILES	c1ccc(cc1)c1oc2c(c1c1ccc(cc1)OCCN1CCCC1)cc1c(c2)CCCCC1
InChI	1/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2
InChI_3D	1S/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2
AuxInfo	1/0/N:1,25,2,3,23,24,26,27,4,5,21,22,6,7,8,9,28,29,30,31,10,11,13,14,16,17,19,12,18,15,20,32,34,33/E:(3,4)(7,8)(9,10)(13,14)(15,16)(17,18)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s6d7;d4s5;s12s13;s10;s11d16;d11s12;s8d9;s14d15;s16;s17;s21;s22;s23s24;;s26;s26;s27;;s30;s28s29s30;s18s20;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:6.1645,3.5783,0;5.212,3.883,0;6.9085,4.2465,0;5.0014,4.8659,0;6.6979,5.2294,0;3.1054,5.0518,0;2.2356,6.553,0;2.2357,4.5478,0;1.3659,6.0491,0;4.0456,8.6735,0;6.0116,9.0977,0;4.7188,7.9286,0;3.101,6.0518,0;5.7433,5.5441,0;4.6152,6.9291,0;4.3517,9.6255,0;5.3323,9.8414,0;5.7013,8.1391,0;1.3615,5.0439,0;5.5338,6.5219,0;3.5638,10.2593,0;5.7757,10.7502,0;3.5642,11.2666,0;5.3411,11.6625,0;4.3567,11.8886,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;6.2049,7.2697,0;.4962,4.5426,0;6.2692,3.0894,0;4.8415,3.5473,0;7.384,4.0921,0;4.5252,5.0183,0;7.0699,5.5635,0;3.5392,4.8031,0;2.2356,7.053,0;2.2379,4.0478,0;.9332,6.2997,0;3.5568,8.5683,0;6.5003,9.2036,0;3.3455,9.8095,0;3.0765,10.3714,0;6.1681,11.0602,0;6.1651,10.4366,0;3.0764,11.1567,0;3.3496,11.7182,0;5.3423,12.1625,0;5.8289,11.7722,0;3.9675,12.2025,0;4.5752,12.3383,0;.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;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	ChEBI186306_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186306_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186306_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186306_p0.sdf