CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111290_s0 (12284)

Formula C₃₀H₃₉NO₆

MW 509.64

InChIKey YEFANGVIOGMJDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.89

logP 5.2452

PSA 82.14

MR 147.106

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.43075

PM7_Total_Energy_ev -6169.24081

PM7_Electronic_Energy_ev -63833.06179

PM7_Dipole_Debye 5.41761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.107

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 496.11

PM7_COSMO_Volue_cubic_ang 652.16

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 8.107

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -4.1205

PM7_Electronigativity_ev 4.1205

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 2.129502100840336

OPENEYE_Name [(1~{S})-3-(3,4-dimethoxyphenyl)-1-phenyl-propyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)C(CCc2ccc(c(c2)OC)OC)OC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](c1ccccc1)CCc1ccc(c(c1)OC)OC)(C)C

InChI 1/C30H39NO6/c1-6-30(2,3)27(32)28(33)31-19-11-10-14-23(31)29(34)37-24(22-12-8-7-9-13-22)17-15-21-16-18-25(35-4)26(20-21)36-5/h7-9,12-13,16,18,20,23-24H,6,10-11,14-15,17,19H2,1-5H3

InChI_3D 1S/C30H39NO6/c1-6-30(2,3)27(32)28(33)31-19-11-10-14-23(31)29(34)37-24(22-12-8-7-9-13-22)17-15-21-16-18-25(35-4)26(20-21)36-5/h7-9,12-13,16,18,20,23-24H,6,10-11,14-15,17,19H2,1-5H3/t23-,24-/m0/s1

AuxInfo 1/0/N:21,22,23,24,25,27,1,2,3,16,17,4,5,18,26,6,28,7,19,8,10,9,20,29,11,12,13,14,15,30,31,32,33,34,35,36,37/E:(2,3)(8,9)(12,13)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s13;;;s16;s16;s17;s15s18;;;;;;s10;s21;s26;s9s28;s13s22s23s27;s14s19s20;d13;d14;d15;s11s24;s12s25;s15s29;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:7.921,1.1243,0;7.5836,2.0657,0;7.279,.3577,0;6.594,2.2422,0;6.2894,.5342,0;5.6857,5.0796,0;5.8656,6.0633,0;3.978,5.3868,0;5.9419,1.4773,0;4.7458,4.738,0;5.0978,6.712,0;4.1501,6.3771,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;6.2196,8.0317,0;3.5633,8.0067,0;4.5702,3.7535,0;-.866,6.2604,0;4.3947,2.7691,0;4.2191,1.7846,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;2.9305,.2551,0;5.2777,7.6957,0;3.3863,7.0225,0;3.2346,1.9602,0;8.4133,1.0366,0;7.9063,2.4476,0;7.4497,-.1123,0;6.4253,2.7129,0;5.9684,.1508,0;6.0676,4.7569,0;6.3363,6.232,0;3.5081,5.216,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;6.3876,7.5608,0;6.6905,8.1998,0;6.0515,8.5027,0;4.0554,7.9182,0;3.0712,8.0952,0;3.6518,8.4988,0;4.078,3.8413,0;5.0625,3.6658,0;-.366,6.2604,0;-1.366,6.2604,0;3.9024,2.8569,0;4.8869,2.6813,0;4.1313,1.2924,0;

Duplicates CHEMBL111290_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111290_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111290_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111290_s0.sdf

Formula	C₃₀H₃₉NO₆
MW	509.64
InChIKey	YEFANGVIOGMJDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.89
logP	5.2452
PSA	82.14
MR	147.106
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.43075
PM7_Total_Energy_ev	-6169.24081
PM7_Electronic_Energy_ev	-63833.06179
PM7_Dipole_Debye	5.41761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.107
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	496.11
PM7_COSMO_Volue_cubic_ang	652.16
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	8.107
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-4.1205
PM7_Electronigativity_ev	4.1205
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	2.129502100840336
OPENEYE_Name	[(1~{S})-3-(3,4-dimethoxyphenyl)-1-phenyl-propyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)C(CCc2ccc(c(c2)OC)OC)OC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](c1ccccc1)CCc1ccc(c(c1)OC)OC)(C)C
InChI	1/C30H39NO6/c1-6-30(2,3)27(32)28(33)31-19-11-10-14-23(31)29(34)37-24(22-12-8-7-9-13-22)17-15-21-16-18-25(35-4)26(20-21)36-5/h7-9,12-13,16,18,20,23-24H,6,10-11,14-15,17,19H2,1-5H3
InChI_3D	1S/C30H39NO6/c1-6-30(2,3)27(32)28(33)31-19-11-10-14-23(31)29(34)37-24(22-12-8-7-9-13-22)17-15-21-16-18-25(35-4)26(20-21)36-5/h7-9,12-13,16,18,20,23-24H,6,10-11,14-15,17,19H2,1-5H3/t23-,24-/m0/s1
AuxInfo	1/0/N:21,22,23,24,25,27,1,2,3,16,17,4,5,18,26,6,28,7,19,8,10,9,20,29,11,12,13,14,15,30,31,32,33,34,35,36,37/E:(2,3)(8,9)(12,13)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s13;;;s16;s16;s17;s15s18;;;;;;s10;s21;s26;s9s28;s13s22s23s27;s14s19s20;d13;d14;d15;s11s24;s12s25;s15s29;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:7.921,1.1243,0;7.5836,2.0657,0;7.279,.3577,0;6.594,2.2422,0;6.2894,.5342,0;5.6857,5.0796,0;5.8656,6.0633,0;3.978,5.3868,0;5.9419,1.4773,0;4.7458,4.738,0;5.0978,6.712,0;4.1501,6.3771,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;6.2196,8.0317,0;3.5633,8.0067,0;4.5702,3.7535,0;-.866,6.2604,0;4.3947,2.7691,0;4.2191,1.7846,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;2.9305,.2551,0;5.2777,7.6957,0;3.3863,7.0225,0;3.2346,1.9602,0;8.4133,1.0366,0;7.9063,2.4476,0;7.4497,-.1123,0;6.4253,2.7129,0;5.9684,.1508,0;6.0676,4.7569,0;6.3363,6.232,0;3.5081,5.216,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;6.3876,7.5608,0;6.6905,8.1998,0;6.0515,8.5027,0;4.0554,7.9182,0;3.0712,8.0952,0;3.6518,8.4988,0;4.078,3.8413,0;5.0625,3.6658,0;-.366,6.2604,0;-1.366,6.2604,0;3.9024,2.8569,0;4.8869,2.6813,0;4.1313,1.2924,0;
Duplicates	CHEMBL111290_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111290_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111290_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111290_s0.sdf