CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196695_s0_p0 (2539505)

Formula C₂₄H₃₁NO₄

MW 397.51

InChIKey CCKJXXBDSVBHLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 5.2147

PSA 59

MR 115.087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.72287

PM7_Total_Energy_ev -4733.23493

PM7_Electronic_Energy_ev -39641.63706

PM7_Dipole_Debye 4.11663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 444.7

PM7_COSMO_Volue_cubic_ang 504.94

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 2.9415665076841546

OPENEYE_Name (3~{S})-3-butyl-6-[[3-(diethylaminomethyl)-2-hydroxy-phenyl]methoxy]-3~{H}-isobenzofuran-1-one

SMILES c1cc(c(c(c1)COc2ccc3c(c2)C(=O)OC3CCCC)O)CN(CC)CC

Canonical_SMILES CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1cccc(c1O)CN(CC)CC

InChI 1/C24H31NO4/c1-4-7-11-22-20-13-12-19(14-21(20)24(27)29-22)28-16-18-10-8-9-17(23(18)26)15-25(5-2)6-3/h8-10,12-14,22,26H,4-7,11,15-16H2,1-3H3

InChI_3D 1S/C24H31NO4/c1-4-7-11-22-20-13-12-19(14-21(20)24(27)29-22)28-16-18-10-8-9-17(23(18)26)15-25(5-2)6-3/h8-10,12-14,22,26H,4-7,11,15-16H2,1-3H3/t22-/m0/s1

AuxInfo 1/0/N:15,16,17,21,23,24,22,1,3,4,20,5,2,6,18,19,9,10,11,8,7,14,12,13,25,28,26,29,27/E:(2,3)(5,6)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;s2d7;s3;d4;s5d6;d9s10;s7;s8;;;;s9;s10;s14;s15;s20s21;s16;s17;s18s23s24;d13;s13s14;s12;s11s19;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:-1.7325,-5.0083,0;.868,.5079,0;-.8687,-5.5122,0;-1.7338,-4.0083,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;.0027,-5.0109,0;-.8625,-3.507,0;0,-1.0058,0;.0101,-4.0058,0;2.6938,-1.3184,0;2.6938,.311,0;6.1579,2.3111,0;1.7212,-8.0187,0;3.4667,-5.0265,0;.8664,-5.5148,0;-.8639,-2.507,0;3.5598,.811,0;5.2918,1.811,0;4.4258,1.311,0;1.7257,-7.0187,0;2.5985,-5.5226,0;1.7302,-6.0187,0;3.0028,-2.2695,0;3.2858,-.5036,0;.8769,-3.5071,0;-.8653,-1.507,0;-2.1659,-5.2576,0;.868,1.0079,0;-.8702,-6.0122,0;-2.1668,-3.7582,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;5.9079,2.7441,0;6.4079,1.8781,0;6.5909,2.5611,0;1.2212,-8.0164,0;2.2212,-8.0209,0;1.7189,-8.5187,0;3.7148,-5.4606,0;3.2187,-4.5924,0;3.9009,-4.7784,0;.6145,-5.9467,0;1.1184,-5.0829,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;3.3098,1.244,0;3.8098,.378,0;5.5419,1.378,0;5.0418,2.2441,0;4.1758,1.744,0;4.6758,.878,0;2.2257,-7.0209,0;1.2257,-7.0164,0;2.3504,-5.0885,0;2.8465,-5.9567,0;1.3096,-3.7578,0;

Duplicates CHEMBL5196695_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196695_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196695_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196695_s0_p0.sdf

Formula	C₂₄H₃₁NO₄
MW	397.51
InChIKey	CCKJXXBDSVBHLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	5.2147
PSA	59
MR	115.087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.72287
PM7_Total_Energy_ev	-4733.23493
PM7_Electronic_Energy_ev	-39641.63706
PM7_Dipole_Debye	4.11663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	444.7
PM7_COSMO_Volue_cubic_ang	504.94
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	2.9415665076841546
OPENEYE_Name	(3~{S})-3-butyl-6-[[3-(diethylaminomethyl)-2-hydroxy-phenyl]methoxy]-3~{H}-isobenzofuran-1-one
SMILES	c1cc(c(c(c1)COc2ccc3c(c2)C(=O)OC3CCCC)O)CN(CC)CC
Canonical_SMILES	CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1cccc(c1O)CN(CC)CC
InChI	1/C24H31NO4/c1-4-7-11-22-20-13-12-19(14-21(20)24(27)29-22)28-16-18-10-8-9-17(23(18)26)15-25(5-2)6-3/h8-10,12-14,22,26H,4-7,11,15-16H2,1-3H3
InChI_3D	1S/C24H31NO4/c1-4-7-11-22-20-13-12-19(14-21(20)24(27)29-22)28-16-18-10-8-9-17(23(18)26)15-25(5-2)6-3/h8-10,12-14,22,26H,4-7,11,15-16H2,1-3H3/t22-/m0/s1
AuxInfo	1/0/N:15,16,17,21,23,24,22,1,3,4,20,5,2,6,18,19,9,10,11,8,7,14,12,13,25,28,26,29,27/E:(2,3)(5,6)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;s2d7;s3;d4;s5d6;d9s10;s7;s8;;;;s9;s10;s14;s15;s20s21;s16;s17;s18s23s24;d13;s13s14;s12;s11s19;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:-1.7325,-5.0083,0;.868,.5079,0;-.8687,-5.5122,0;-1.7338,-4.0083,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;.0027,-5.0109,0;-.8625,-3.507,0;0,-1.0058,0;.0101,-4.0058,0;2.6938,-1.3184,0;2.6938,.311,0;6.1579,2.3111,0;1.7212,-8.0187,0;3.4667,-5.0265,0;.8664,-5.5148,0;-.8639,-2.507,0;3.5598,.811,0;5.2918,1.811,0;4.4258,1.311,0;1.7257,-7.0187,0;2.5985,-5.5226,0;1.7302,-6.0187,0;3.0028,-2.2695,0;3.2858,-.5036,0;.8769,-3.5071,0;-.8653,-1.507,0;-2.1659,-5.2576,0;.868,1.0079,0;-.8702,-6.0122,0;-2.1668,-3.7582,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;5.9079,2.7441,0;6.4079,1.8781,0;6.5909,2.5611,0;1.2212,-8.0164,0;2.2212,-8.0209,0;1.7189,-8.5187,0;3.7148,-5.4606,0;3.2187,-4.5924,0;3.9009,-4.7784,0;.6145,-5.9467,0;1.1184,-5.0829,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;3.3098,1.244,0;3.8098,.378,0;5.5419,1.378,0;5.0418,2.2441,0;4.1758,1.744,0;4.6758,.878,0;2.2257,-7.0209,0;1.2257,-7.0164,0;2.3504,-5.0885,0;2.8465,-5.9567,0;1.3096,-3.7578,0;
Duplicates	CHEMBL5196695_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196695_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196695_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196695_s0_p0.sdf