CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100836 (881)

Formula C₂₇H₂₉NO₃

MW 415.53

InChIKey BSKPRFKZFHPZLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 5.5383

PSA 38.77

MR 127.663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.22272

PM7_Total_Energy_ev -4779.23041

PM7_Electronic_Energy_ev -41107.41816

PM7_Dipole_Debye 3.05564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.273

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 462.59

PM7_COSMO_Volue_cubic_ang 522.95

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 8.273

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.202

PM7_Electronigativity_ev 4.202

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.168607713092606

OPENEYE_Name (3~{R},4~{S})-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)pyrrolidin-2-one

SMILES c1ccc(cc1)CCCC2C(=O)N(CC2c3ccc(cc3)OC)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1CN(C(=O)[C@@H]1CCCc1ccccc1)c1ccc(cc1)OC

InChI 1/C27H29NO3/c1-30-23-15-11-21(12-16-23)26-19-28(22-13-17-24(31-2)18-14-22)27(29)25(26)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11-18,25-26H,6,9-10,19H2,1-2H3

InChI_3D 1S/C27H29NO3/c1-30-23-15-11-21(12-16-23)26-19-28(22-13-17-24(31-2)18-14-22)27(29)25(26)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11-18,25-26H,6,9-10,19H2,1-2H3/t25-,26-/m1/s1

AuxInfo 1/0/N:23,24,1,2,3,27,6,7,25,26,4,5,8,9,10,11,12,13,20,15,14,16,17,18,22,21,19,28,29,30,31/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;;s14s20;s19s21;;;s15;s22;s25s26;s16s19s20;d19;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-7.6166,-1.394,0;-7.3087,-.4426,0;-6.9509,-2.1403,0;2.3794,.3774,0;2.0159,-1.3191,0;-6.3251,-.2353,0;-5.9673,-1.933,0;-1.3705,3.0388,0;.3645,3.0414,0;3.3623,.1669,0;2.9988,-1.5296,0;-1.372,4.044,0;.363,4.0466,0;1.7112,-.3666,0;-5.6494,-.9795,0;-.5022,2.5426,0;3.677,-.7877,0;-.5053,4.553,0;-1.308,.9518,0;.3118,.9518,0;;-1.0015,0,0;5.3251,-.2552,0;-1.3736,6.0517,0;-4.6709,-.7733,0;-2.7139,-.3609,0;-3.6924,-.5671,0;-.5007,1.5426,0;-2.2592,1.2604,0;4.6548,-.9972,0;-.5068,5.553,0;-8.1059,-1.4971,0;-7.6431,-.0709,0;-7.107,-2.6153,0;2.2249,.853,0;1.6802,-1.6896,0;-6.1712,.2404,0;-5.6345,-2.3061,0;-1.8028,2.7875,0;.7975,2.7915,0;3.6963,.5389,0;3.1511,-2.0059,0;-1.8062,4.292,0;.7963,4.296,0;.5623,1.3845,0;.7682,.7476,0;-.0527,-.4972,0;-.9497,-.4973,0;4.9541,.08,0;5.6961,-.5903,0;5.6603,.1159,0;-1.623,5.6183,0;-1.1243,6.4851,0;-1.807,6.301,0;-4.774,-.284,0;-4.5678,-1.2625,0;-2.6108,-.8501,0;-2.817,.1284,0;-3.7955,-.0778,0;-3.5893,-1.0563,0;

Duplicates CHEMBL100836

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100836.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100836.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100836.sdf

Formula	C₂₇H₂₉NO₃
MW	415.53
InChIKey	BSKPRFKZFHPZLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	5.5383
PSA	38.77
MR	127.663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.22272
PM7_Total_Energy_ev	-4779.23041
PM7_Electronic_Energy_ev	-41107.41816
PM7_Dipole_Debye	3.05564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.273
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	462.59
PM7_COSMO_Volue_cubic_ang	522.95
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	8.273
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.202
PM7_Electronigativity_ev	4.202
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.168607713092606
OPENEYE_Name	(3~{R},4~{S})-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)pyrrolidin-2-one
SMILES	c1ccc(cc1)CCCC2C(=O)N(CC2c3ccc(cc3)OC)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1CN(C(=O)[C@@H]1CCCc1ccccc1)c1ccc(cc1)OC
InChI	1/C27H29NO3/c1-30-23-15-11-21(12-16-23)26-19-28(22-13-17-24(31-2)18-14-22)27(29)25(26)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11-18,25-26H,6,9-10,19H2,1-2H3
InChI_3D	1S/C27H29NO3/c1-30-23-15-11-21(12-16-23)26-19-28(22-13-17-24(31-2)18-14-22)27(29)25(26)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11-18,25-26H,6,9-10,19H2,1-2H3/t25-,26-/m1/s1
AuxInfo	1/0/N:23,24,1,2,3,27,6,7,25,26,4,5,8,9,10,11,12,13,20,15,14,16,17,18,22,21,19,28,29,30,31/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;;s14s20;s19s21;;;s15;s22;s25s26;s16s19s20;d19;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-7.6166,-1.394,0;-7.3087,-.4426,0;-6.9509,-2.1403,0;2.3794,.3774,0;2.0159,-1.3191,0;-6.3251,-.2353,0;-5.9673,-1.933,0;-1.3705,3.0388,0;.3645,3.0414,0;3.3623,.1669,0;2.9988,-1.5296,0;-1.372,4.044,0;.363,4.0466,0;1.7112,-.3666,0;-5.6494,-.9795,0;-.5022,2.5426,0;3.677,-.7877,0;-.5053,4.553,0;-1.308,.9518,0;.3118,.9518,0;;-1.0015,0,0;5.3251,-.2552,0;-1.3736,6.0517,0;-4.6709,-.7733,0;-2.7139,-.3609,0;-3.6924,-.5671,0;-.5007,1.5426,0;-2.2592,1.2604,0;4.6548,-.9972,0;-.5068,5.553,0;-8.1059,-1.4971,0;-7.6431,-.0709,0;-7.107,-2.6153,0;2.2249,.853,0;1.6802,-1.6896,0;-6.1712,.2404,0;-5.6345,-2.3061,0;-1.8028,2.7875,0;.7975,2.7915,0;3.6963,.5389,0;3.1511,-2.0059,0;-1.8062,4.292,0;.7963,4.296,0;.5623,1.3845,0;.7682,.7476,0;-.0527,-.4972,0;-.9497,-.4973,0;4.9541,.08,0;5.6961,-.5903,0;5.6603,.1159,0;-1.623,5.6183,0;-1.1243,6.4851,0;-1.807,6.301,0;-4.774,-.284,0;-4.5678,-1.2625,0;-2.6108,-.8501,0;-2.817,.1284,0;-3.7955,-.0778,0;-3.5893,-1.0563,0;
Duplicates	CHEMBL100836
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100836.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100836.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100836.sdf