CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101403_s0 (1480)

Formula C₂₅H₃₉NO₃

MW 401.59

InChIKey GFBFVYNCDZLMHF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.29

logP 6.6272

PSA 55.4

MR 121.963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.84564

PM7_Total_Energy_ev -4671.18337

PM7_Electronic_Energy_ev -42679.44465

PM7_Dipole_Debye 4.56923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev 0.236

PM7_COSMO_Area_square_ang 462.04

PM7_COSMO_Volue_cubic_ang 543.17

PM7_Electron_Affinity_ev -0.236

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.914

PM7_Global_Hardness_ev 4.457

PM7_Global_Softness_ev 0.2243661655822302

PM7_Chemical_Potential_ev -4.221

PM7_Electronigativity_ev 4.221

PM7_Back_Donation_Energy_ev -1.11425

PM7_Electrophilicity_ev 1.9987481489791339

OPENEYE_Name (3~{R},6~{S})-~{N}-(2,6-diisopropylphenyl)-6-heptyl-2-oxo-tetrahydropyran-3-carboxamide

SMILES c1cc(c(c(c1)C(C)C)NC(=O)C2C(=O)OC(CC2)CCCCCCC)C(C)C

Canonical_SMILES CCCCCCC[C@H]1CC[C@@H](C(=O)O1)C(=O)Nc1c(cccc1C(C)C)C(C)C

InChI 1/C25H39NO3/c1-6-7-8-9-10-12-19-15-16-22(25(28)29-19)24(27)26-23-20(17(2)3)13-11-14-21(23)18(4)5/h11,13-14,17-19,22H,6-10,12,15-16H2,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H39NO3/c1-6-7-8-9-10-12-19-15-16-22(25(28)29-19)24(27)26-23-20(17(2)3)13-11-14-21(23)18(4)5/h11,13-14,17-19,22H,6-10,12,15-16H2,1-5H3,(H,26,27)/t19-,22+/m0/s1

AuxInfo 1/1/N:13,14,15,16,17,19,21,23,22,20,1,18,2,3,10,9,24,25,12,4,5,11,6,8,7,26,28,27,29/E:(2,3,4,5)(13,14)(17,18)(20,21)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s7s8s9;s10;;;;;;s12;s13;s18;s19;s20;s21s22;s4s14s15;s5s16s17;s6s8;d7;d8;s7s12;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:-3.4715,-4.1545,0;-4.118,-3.3916,0;-2.4865,-3.9818,0;-3.776,-2.4463,0;-2.1445,-3.0366,0;-2.7875,-2.264,0;-.8675,1.5027,0;-1.2077,-.4429,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;7.1025,1.0705,0;-4.1445,-.4647,0;-5.6703,-1.7578,0;-.9869,-3.8489,0;-.1745,-2.6913,0;1.4725,3.1448,0;6.1642,1.4162,0;2.4108,2.7991,0;5.2259,1.7619,0;3.3492,2.4534,0;4.2875,2.1077,0;-4.9074,-1.1112,0;-1.1595,-2.8639,0;-2.1922,-.6184,0;-1.735,2.0001,0;-.5634,-1.2077,0;0,2.0104,0;-3.6416,-4.6247,0;-4.6101,-3.48,0;-2.1649,-4.3647,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;7.2754,1.5397,0;6.9297,.6013,0;7.5717,.8977,0;-4.4678,-.0833,0;-3.8213,-.8462,0;-3.7631,-.1415,0;-5.9936,-1.3763,0;-6.0518,-2.081,0;-5.347,-2.1392,0;-1.4794,-3.9352,0;-.4944,-3.7626,0;-.9005,-4.3414,0;-.0882,-3.1838,0;.318,-2.6049,0;-.2608,-2.1988,0;1.6454,3.614,0;1.0033,3.3177,0;5.9913,.9471,0;6.3371,1.8854,0;2.5837,3.2683,0;2.238,2.3299,0;5.053,1.2928,0;5.3987,2.2311,0;3.522,2.9225,0;3.1763,1.9842,0;4.1147,1.6385,0;4.4604,2.5768,0;-5.2307,-.7298,0;-1.2458,-2.3714,0;-2.5143,-.236,0;

Duplicates CHEMBL101403_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101403_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101403_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101403_s0.sdf

Formula	C₂₅H₃₉NO₃
MW	401.59
InChIKey	GFBFVYNCDZLMHF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.29
logP	6.6272
PSA	55.4
MR	121.963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.84564
PM7_Total_Energy_ev	-4671.18337
PM7_Electronic_Energy_ev	-42679.44465
PM7_Dipole_Debye	4.56923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	0.236
PM7_COSMO_Area_square_ang	462.04
PM7_COSMO_Volue_cubic_ang	543.17
PM7_Electron_Affinity_ev	-0.236
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.914
PM7_Global_Hardness_ev	4.457
PM7_Global_Softness_ev	0.2243661655822302
PM7_Chemical_Potential_ev	-4.221
PM7_Electronigativity_ev	4.221
PM7_Back_Donation_Energy_ev	-1.11425
PM7_Electrophilicity_ev	1.9987481489791339
OPENEYE_Name	(3~{R},6~{S})-~{N}-(2,6-diisopropylphenyl)-6-heptyl-2-oxo-tetrahydropyran-3-carboxamide
SMILES	c1cc(c(c(c1)C(C)C)NC(=O)C2C(=O)OC(CC2)CCCCCCC)C(C)C
Canonical_SMILES	CCCCCCC[C@H]1CC[C@@H](C(=O)O1)C(=O)Nc1c(cccc1C(C)C)C(C)C
InChI	1/C25H39NO3/c1-6-7-8-9-10-12-19-15-16-22(25(28)29-19)24(27)26-23-20(17(2)3)13-11-14-21(23)18(4)5/h11,13-14,17-19,22H,6-10,12,15-16H2,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H39NO3/c1-6-7-8-9-10-12-19-15-16-22(25(28)29-19)24(27)26-23-20(17(2)3)13-11-14-21(23)18(4)5/h11,13-14,17-19,22H,6-10,12,15-16H2,1-5H3,(H,26,27)/t19-,22+/m0/s1
AuxInfo	1/1/N:13,14,15,16,17,19,21,23,22,20,1,18,2,3,10,9,24,25,12,4,5,11,6,8,7,26,28,27,29/E:(2,3,4,5)(13,14)(17,18)(20,21)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s7s8s9;s10;;;;;;s12;s13;s18;s19;s20;s21s22;s4s14s15;s5s16s17;s6s8;d7;d8;s7s12;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:-3.4715,-4.1545,0;-4.118,-3.3916,0;-2.4865,-3.9818,0;-3.776,-2.4463,0;-2.1445,-3.0366,0;-2.7875,-2.264,0;-.8675,1.5027,0;-1.2077,-.4429,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;7.1025,1.0705,0;-4.1445,-.4647,0;-5.6703,-1.7578,0;-.9869,-3.8489,0;-.1745,-2.6913,0;1.4725,3.1448,0;6.1642,1.4162,0;2.4108,2.7991,0;5.2259,1.7619,0;3.3492,2.4534,0;4.2875,2.1077,0;-4.9074,-1.1112,0;-1.1595,-2.8639,0;-2.1922,-.6184,0;-1.735,2.0001,0;-.5634,-1.2077,0;0,2.0104,0;-3.6416,-4.6247,0;-4.6101,-3.48,0;-2.1649,-4.3647,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;7.2754,1.5397,0;6.9297,.6013,0;7.5717,.8977,0;-4.4678,-.0833,0;-3.8213,-.8462,0;-3.7631,-.1415,0;-5.9936,-1.3763,0;-6.0518,-2.081,0;-5.347,-2.1392,0;-1.4794,-3.9352,0;-.4944,-3.7626,0;-.9005,-4.3414,0;-.0882,-3.1838,0;.318,-2.6049,0;-.2608,-2.1988,0;1.6454,3.614,0;1.0033,3.3177,0;5.9913,.9471,0;6.3371,1.8854,0;2.5837,3.2683,0;2.238,2.3299,0;5.053,1.2928,0;5.3987,2.2311,0;3.522,2.9225,0;3.1763,1.9842,0;4.1147,1.6385,0;4.4604,2.5768,0;-5.2307,-.7298,0;-1.2458,-2.3714,0;-2.5143,-.236,0;
Duplicates	CHEMBL101403_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101403_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101403_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101403_s0.sdf