CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110170 (10980)

Formula C₂₉H₃₉NO₅

MW 481.63

InChIKey KWSZYEJWMRMZEF-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 6.6801

PSA 73.86

MR 140.608

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.36767

PM7_Total_Energy_ev -5751.5179

PM7_Electronic_Energy_ev -57578.83859

PM7_Dipole_Debye 7.13404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 487.28

PM7_COSMO_Volue_cubic_ang 626.17

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 2.6341395464739596

OPENEYE_Name 5-(4-hexoxyphenyl)-~{N}-(7-methoxy-4-oxo-chroman-8-yl)-2,2-dimethyl-pentanamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCc3ccc(cc3)OCCCCCC)OC

Canonical_SMILES CCCCCCOc1ccc(cc1)CCCC(C(=O)Nc1c(OC)ccc2c1OCCC2=O)(C)C

InChI 1/C29H39NO5/c1-5-6-7-8-19-34-22-13-11-21(12-14-22)10-9-18-29(2,3)28(32)30-26-25(33-4)16-15-23-24(31)17-20-35-27(23)26/h11-16H,5-10,17-20H2,1-4H3,(H,30,32)/f/h30H

InChI_3D 1S/C29H39NO5/c1-5-6-7-8-19-34-22-13-11-21(12-14-22)10-9-18-29(2,3)28(32)30-26-25(33-4)16-15-23-24(31)17-20-35-27(23)26/h11-16H,5-10,17-20H2,1-4H3,(H,30,32)

AuxInfo 1/1/N:17,18,19,20,22,24,25,26,23,21,2,3,5,6,1,4,15,27,28,16,8,11,7,13,12,9,10,14,29,30,31,32,34,35,33/E:(2,3)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;;s13;s15;;;;;s8;s17;s21;s22;s24;s25;s23;s26;s14s18s19s27;s9s14;d13;d14;s10s16;s12s20;s11s28;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:.868,-.4978,0;6.2303,4.8832,0;6.231,3.1482,0;;7.2355,4.8835,0;7.2362,3.1485,0;1.736,-.0012,0;5.7331,4.0155,0;.868,1.5138,0;1.7374,1.0057,0;7.7435,4.0162,0;0,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;11.7454,-1.1785,0;.7331,4.0138,0;1.7328,5.0141,0;-1.732,1.0005,0;4.7331,4.0152,0;11.2451,-.3127,0;3.7331,4.0148,0;10.7448,.5532,0;10.2445,1.419,0;9.7442,2.2849,0;2.7331,4.0145,0;9.2439,3.1507,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;-.8675,1.5031,0;8.7435,4.0166,0;.8677,-.9978,0;5.9796,5.3157,0;5.9805,2.7154,0;-.4327,-.2506,0;7.4841,5.3174,0;7.485,2.7149,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;11.3124,-1.4287,0;12.1783,-.9284,0;11.9955,-1.6115,0;.733,4.5138,0;.7333,3.5138,0;.2331,4.0136,0;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.733,4.5152,0;4.7333,3.5152,0;11.678,-.0625,0;10.8121,-.5628,0;3.733,4.5148,0;3.7333,3.5148,0;11.1777,.8033,0;10.3118,.303,0;10.6774,1.6692,0;9.8115,1.1689,0;10.1771,2.535,0;9.3112,2.0347,0;2.733,4.5145,0;2.7333,3.5145,0;9.6768,3.4009,0;8.8109,2.9006,0;.4345,2.7636,0;

Duplicates CHEMBL110170

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110170.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110170.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110170.sdf

Formula	C₂₉H₃₉NO₅
MW	481.63
InChIKey	KWSZYEJWMRMZEF-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	6.6801
PSA	73.86
MR	140.608
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.36767
PM7_Total_Energy_ev	-5751.5179
PM7_Electronic_Energy_ev	-57578.83859
PM7_Dipole_Debye	7.13404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	487.28
PM7_COSMO_Volue_cubic_ang	626.17
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	2.6341395464739596
OPENEYE_Name	5-(4-hexoxyphenyl)-~{N}-(7-methoxy-4-oxo-chroman-8-yl)-2,2-dimethyl-pentanamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCc3ccc(cc3)OCCCCCC)OC
Canonical_SMILES	CCCCCCOc1ccc(cc1)CCCC(C(=O)Nc1c(OC)ccc2c1OCCC2=O)(C)C
InChI	1/C29H39NO5/c1-5-6-7-8-19-34-22-13-11-21(12-14-22)10-9-18-29(2,3)28(32)30-26-25(33-4)16-15-23-24(31)17-20-35-27(23)26/h11-16H,5-10,17-20H2,1-4H3,(H,30,32)/f/h30H
InChI_3D	1S/C29H39NO5/c1-5-6-7-8-19-34-22-13-11-21(12-14-22)10-9-18-29(2,3)28(32)30-26-25(33-4)16-15-23-24(31)17-20-35-27(23)26/h11-16H,5-10,17-20H2,1-4H3,(H,30,32)
AuxInfo	1/1/N:17,18,19,20,22,24,25,26,23,21,2,3,5,6,1,4,15,27,28,16,8,11,7,13,12,9,10,14,29,30,31,32,34,35,33/E:(2,3)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;;s13;s15;;;;;s8;s17;s21;s22;s24;s25;s23;s26;s14s18s19s27;s9s14;d13;d14;s10s16;s12s20;s11s28;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:.868,-.4978,0;6.2303,4.8832,0;6.231,3.1482,0;;7.2355,4.8835,0;7.2362,3.1485,0;1.736,-.0012,0;5.7331,4.0155,0;.868,1.5138,0;1.7374,1.0057,0;7.7435,4.0162,0;0,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;11.7454,-1.1785,0;.7331,4.0138,0;1.7328,5.0141,0;-1.732,1.0005,0;4.7331,4.0152,0;11.2451,-.3127,0;3.7331,4.0148,0;10.7448,.5532,0;10.2445,1.419,0;9.7442,2.2849,0;2.7331,4.0145,0;9.2439,3.1507,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;-.8675,1.5031,0;8.7435,4.0166,0;.8677,-.9978,0;5.9796,5.3157,0;5.9805,2.7154,0;-.4327,-.2506,0;7.4841,5.3174,0;7.485,2.7149,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;11.3124,-1.4287,0;12.1783,-.9284,0;11.9955,-1.6115,0;.733,4.5138,0;.7333,3.5138,0;.2331,4.0136,0;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.733,4.5152,0;4.7333,3.5152,0;11.678,-.0625,0;10.8121,-.5628,0;3.733,4.5148,0;3.7333,3.5148,0;11.1777,.8033,0;10.3118,.303,0;10.6774,1.6692,0;9.8115,1.1689,0;10.1771,2.535,0;9.3112,2.0347,0;2.733,4.5145,0;2.7333,3.5145,0;9.6768,3.4009,0;8.8109,2.9006,0;.4345,2.7636,0;
Duplicates	CHEMBL110170
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110170.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110170.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110170.sdf