CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110057_p0 (10844)

Formula C₃₀H₃₁NO₃

MW 453.58

InChIKey IHGLINDYFMDHJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 5.8476

PSA 38.77

MR 140.903

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.36462

PM7_Total_Energy_ev -5173.95852

PM7_Electronic_Energy_ev -48076.21272

PM7_Dipole_Debye 6.6006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 475.45

PM7_COSMO_Volue_cubic_ang 570.78

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.516

PM7_Electronigativity_ev 4.516

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.449466250300264

OPENEYE_Name [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

SMILES c1ccc2c(c1)C(=C(CC2)c3ccc(cc3)OC)C(=O)c4ccc(cc4)OCCN5CCCC5

Canonical_SMILES COc1ccc(cc1)C1=C(C(=O)c2ccc(cc2)OCCN2CCCC2)c2c(CC1)cccc2

InChI 1/C30H31NO3/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3

InChI_3D 1S/C30H31NO3/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3

AuxInfo 1/0/N:28,2,1,24,25,8,3,4,5,6,7,22,9,10,11,12,23,26,27,29,30,16,13,15,17,18,14,20,19,21,31,32,33,34/E:(4,5)(8,9)(10,11)(13,14)(15,16)(18,19)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;s4d5;d3;s6d7;d8s14;s9d10;s11d12;s14;s13d19;s15s19;s16;s20s22;;s24;s24;s25;;;s29;s26s27s29;d21;s17s28;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:4.6168,3.1748,0;5.4885,2.6732,0;4.6183,4.1753,0;7.2171,7.6842,0;5.4821,7.6816,0;3.1054,5.0518,0;2.2356,6.553,0;6.3615,3.1721,0;7.2156,8.6894,0;5.4806,8.6868,0;2.2357,4.5478,0;1.3659,6.0491,0;6.3504,7.1854,0;5.4833,4.6804,0;3.101,6.0518,0;6.3543,4.1776,0;6.3473,9.1958,0;1.3615,5.0439,0;5.4831,5.6804,0;6.3519,6.1854,0;3.9663,6.5531,0;7.2251,4.675,0;7.2229,5.6827,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.211,10.6971,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;3.9647,7.5531,0;6.3458,10.1958,0;.4962,4.5426,0;4.1838,2.9248,0;5.4878,2.1732,0;4.1848,4.4246,0;7.6501,7.4343,0;5.0498,7.4303,0;3.5392,4.8031,0;2.2356,7.053,0;6.7949,2.9227,0;7.6489,8.9388,0;5.0464,8.9348,0;2.2379,4.0478,0;.9332,6.2997,0;7.395,4.2047,0;7.7175,4.7617,0;7.7154,5.5966,0;7.3935,6.1526,0;.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;7.4617,10.2645,0;6.9604,11.1298,0;7.6437,10.9478,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates CHEMBL110057_p0;CHEMBL2104447_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110057_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110057_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110057_p0.sdf

Formula	C₃₀H₃₁NO₃
MW	453.58
InChIKey	IHGLINDYFMDHJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	5.8476
PSA	38.77
MR	140.903
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.36462
PM7_Total_Energy_ev	-5173.95852
PM7_Electronic_Energy_ev	-48076.21272
PM7_Dipole_Debye	6.6006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	475.45
PM7_COSMO_Volue_cubic_ang	570.78
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.516
PM7_Electronigativity_ev	4.516
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.449466250300264
OPENEYE_Name	[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILES	c1ccc2c(c1)C(=C(CC2)c3ccc(cc3)OC)C(=O)c4ccc(cc4)OCCN5CCCC5
Canonical_SMILES	COc1ccc(cc1)C1=C(C(=O)c2ccc(cc2)OCCN2CCCC2)c2c(CC1)cccc2
InChI	1/C30H31NO3/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3
InChI_3D	1S/C30H31NO3/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3
AuxInfo	1/0/N:28,2,1,24,25,8,3,4,5,6,7,22,9,10,11,12,23,26,27,29,30,16,13,15,17,18,14,20,19,21,31,32,33,34/E:(4,5)(8,9)(10,11)(13,14)(15,16)(18,19)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;s4d5;d3;s6d7;d8s14;s9d10;s11d12;s14;s13d19;s15s19;s16;s20s22;;s24;s24;s25;;;s29;s26s27s29;d21;s17s28;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:4.6168,3.1748,0;5.4885,2.6732,0;4.6183,4.1753,0;7.2171,7.6842,0;5.4821,7.6816,0;3.1054,5.0518,0;2.2356,6.553,0;6.3615,3.1721,0;7.2156,8.6894,0;5.4806,8.6868,0;2.2357,4.5478,0;1.3659,6.0491,0;6.3504,7.1854,0;5.4833,4.6804,0;3.101,6.0518,0;6.3543,4.1776,0;6.3473,9.1958,0;1.3615,5.0439,0;5.4831,5.6804,0;6.3519,6.1854,0;3.9663,6.5531,0;7.2251,4.675,0;7.2229,5.6827,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.211,10.6971,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;3.9647,7.5531,0;6.3458,10.1958,0;.4962,4.5426,0;4.1838,2.9248,0;5.4878,2.1732,0;4.1848,4.4246,0;7.6501,7.4343,0;5.0498,7.4303,0;3.5392,4.8031,0;2.2356,7.053,0;6.7949,2.9227,0;7.6489,8.9388,0;5.0464,8.9348,0;2.2379,4.0478,0;.9332,6.2997,0;7.395,4.2047,0;7.7175,4.7617,0;7.7154,5.5966,0;7.3935,6.1526,0;.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;7.4617,10.2645,0;6.9604,11.1298,0;7.6437,10.9478,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	CHEMBL110057_p0;CHEMBL2104447_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110057_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110057_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110057_p0.sdf