CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111706_s0_p0 (12782)

Formula C₂₈H₃₈N₂O₅

MW 482.62

InChIKey YZZKNWDYPFABEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 4.4551

PSA 81.54

MR 137.158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.91175

PM7_Total_Energy_ev -5798.33927

PM7_Electronic_Energy_ev -61648.85478

PM7_Dipole_Debye 1.90742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 430.74

PM7_COSMO_Volue_cubic_ang 623.23

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.387

PM7_Electronigativity_ev 4.387

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.2977279130850046

OPENEYE_Name (2~{S})-1-[(~{Z})-[(4~{b}~{R},9~{a}~{R})-9~{a}-methoxy-4~{b},5,6,7,8,9-hexahydrobenzo[a]azulen-10-ylidene]amino]oxy-3-[2-(3,5-dimethoxyphenyl)ethylamino]propan-2-ol

SMILES c1ccc2c(c1)C(=NOCC(CNCCc3cc(cc(c3)OC)OC)O)C4(C2CCCCC4)OC

Canonical_SMILES COc1cc(CCNC[C@@H](CO/N=C2/c3ccccc3[C@@H]3[C@]2(OC)CCCCC3)O)cc(c1)OC

InChI 1/C28H38N2O5/c1-32-22-15-20(16-23(17-22)33-2)12-14-29-18-21(31)19-35-30-27-25-10-7-6-9-24(25)26-11-5-4-8-13-28(26,27)34-3/h6-7,9-10,15-17,21,26,29,31H,4-5,8,11-14,18-19H2,1-3H3

InChI_3D 1S/C28H38N2O5/c1-32-22-15-20(16-23(17-22)33-2)12-14-29-18-21(31)19-35-30-27-25-10-7-6-9-24(25)26-11-5-4-8-13-28(26,27)34-3/h6-7,9-10,15-17,21,26,29,31H,4-5,8,11-14,18-19H2,1-3H3/b30-27-/t21-,26+,28+/m0/s1

AuxInfo 1/0/N:21,22,23,14,15,2,1,16,4,3,17,24,18,25,5,6,7,26,27,10,28,11,12,9,8,19,13,20,30,29,31,32,33,34,35/E:(1,2)(15,16)(22,23)(32,33)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5s6;s5d7;d6s7;s8;;s14;s14;s15;s16;s9s17;s13s18s19;;;;s10;s24;;;s26s27;w13;s25s26;s28;s11s21;s12s22;s20s23;s27s29;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;/rC:-5.693,-8.0075,0;-5.3826,-8.9581,0;-5.025,-7.2634,0;-4.4042,-9.1646,0;;-.8675,1.5027,0;.8675,1.5027,0;-4.0465,-7.4699,0;-3.7361,-8.4205,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.2384,-6.8809,0;-.4979,-8.6172,0;-1.1879,-9.341,0;-.6336,-7.6265,0;-2.184,-9.2528,0;-1.4928,-7.1148,0;-2.7361,-8.4191,0;-2.4285,-7.4676,0;1.7313,-1.0038,0;-.866,3.5104,0;-2.0633,-4.7419,0;-2.3818,-.3797,0;-3.2471,-.881,0;-4.1109,-2.3822,0;-4.108,-4.3822,0;-4.1095,-3.3822,0;-3.2398,-5.8809,0;-4.1124,-1.3822,0;-3.1095,-3.3808,0;1.7328,-.0038,0;0,3.0104,0;-2.1961,-5.7331,0;-4.1066,-5.3822,0;-6.1823,-7.9043,0;-5.7167,-9.3302,0;-5.1802,-6.7881,0;-4.249,-9.6399,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.03,-8.4409,0;-.2219,-9.0341,0;-.7583,-9.5969,0;-1.3417,-9.8168,0;-.4798,-7.1507,0;-.1355,-7.6706,0;-2.1162,-9.7482,0;-2.6519,-9.4292,0;-1.7688,-6.6979,0;-1.1478,-6.7529,0;-2.2408,-8.3512,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.5589,-4.6755,0;-1.5677,-4.8083,0;-1.9969,-4.2463,0;-2.1311,-.8123,0;-2.6324,.053,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-4.6109,-2.3829,0;-3.6109,-2.3815,0;-3.608,-4.3815,0;-4.608,-4.3829,0;-4.6095,-3.3829,0;-4.5457,-1.1328,0;-2.8601,-2.9474,0;

Duplicates CHEMBL111706_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111706_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111706_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111706_s0_p0.sdf

Formula	C₂₈H₃₈N₂O₅
MW	482.62
InChIKey	YZZKNWDYPFABEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	4.4551
PSA	81.54
MR	137.158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.91175
PM7_Total_Energy_ev	-5798.33927
PM7_Electronic_Energy_ev	-61648.85478
PM7_Dipole_Debye	1.90742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	430.74
PM7_COSMO_Volue_cubic_ang	623.23
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.387
PM7_Electronigativity_ev	4.387
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.2977279130850046
OPENEYE_Name	(2~{S})-1-[(~{Z})-[(4~{b}~{R},9~{a}~{R})-9~{a}-methoxy-4~{b},5,6,7,8,9-hexahydrobenzo[a]azulen-10-ylidene]amino]oxy-3-[2-(3,5-dimethoxyphenyl)ethylamino]propan-2-ol
SMILES	c1ccc2c(c1)C(=NOCC(CNCCc3cc(cc(c3)OC)OC)O)C4(C2CCCCC4)OC
Canonical_SMILES	COc1cc(CCNC[C@@H](CO/N=C2/c3ccccc3[C@@H]3[C@]2(OC)CCCCC3)O)cc(c1)OC
InChI	1/C28H38N2O5/c1-32-22-15-20(16-23(17-22)33-2)12-14-29-18-21(31)19-35-30-27-25-10-7-6-9-24(25)26-11-5-4-8-13-28(26,27)34-3/h6-7,9-10,15-17,21,26,29,31H,4-5,8,11-14,18-19H2,1-3H3
InChI_3D	1S/C28H38N2O5/c1-32-22-15-20(16-23(17-22)33-2)12-14-29-18-21(31)19-35-30-27-25-10-7-6-9-24(25)26-11-5-4-8-13-28(26,27)34-3/h6-7,9-10,15-17,21,26,29,31H,4-5,8,11-14,18-19H2,1-3H3/b30-27-/t21-,26+,28+/m0/s1
AuxInfo	1/0/N:21,22,23,14,15,2,1,16,4,3,17,24,18,25,5,6,7,26,27,10,28,11,12,9,8,19,13,20,30,29,31,32,33,34,35/E:(1,2)(15,16)(22,23)(32,33)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5s6;s5d7;d6s7;s8;;s14;s14;s15;s16;s9s17;s13s18s19;;;;s10;s24;;;s26s27;w13;s25s26;s28;s11s21;s12s22;s20s23;s27s29;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;/rC:-5.693,-8.0075,0;-5.3826,-8.9581,0;-5.025,-7.2634,0;-4.4042,-9.1646,0;;-.8675,1.5027,0;.8675,1.5027,0;-4.0465,-7.4699,0;-3.7361,-8.4205,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.2384,-6.8809,0;-.4979,-8.6172,0;-1.1879,-9.341,0;-.6336,-7.6265,0;-2.184,-9.2528,0;-1.4928,-7.1148,0;-2.7361,-8.4191,0;-2.4285,-7.4676,0;1.7313,-1.0038,0;-.866,3.5104,0;-2.0633,-4.7419,0;-2.3818,-.3797,0;-3.2471,-.881,0;-4.1109,-2.3822,0;-4.108,-4.3822,0;-4.1095,-3.3822,0;-3.2398,-5.8809,0;-4.1124,-1.3822,0;-3.1095,-3.3808,0;1.7328,-.0038,0;0,3.0104,0;-2.1961,-5.7331,0;-4.1066,-5.3822,0;-6.1823,-7.9043,0;-5.7167,-9.3302,0;-5.1802,-6.7881,0;-4.249,-9.6399,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.03,-8.4409,0;-.2219,-9.0341,0;-.7583,-9.5969,0;-1.3417,-9.8168,0;-.4798,-7.1507,0;-.1355,-7.6706,0;-2.1162,-9.7482,0;-2.6519,-9.4292,0;-1.7688,-6.6979,0;-1.1478,-6.7529,0;-2.2408,-8.3512,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.5589,-4.6755,0;-1.5677,-4.8083,0;-1.9969,-4.2463,0;-2.1311,-.8123,0;-2.6324,.053,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-4.6109,-2.3829,0;-3.6109,-2.3815,0;-3.608,-4.3815,0;-4.608,-4.3829,0;-4.6095,-3.3829,0;-4.5457,-1.1328,0;-2.8601,-2.9474,0;
Duplicates	CHEMBL111706_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111706_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111706_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111706_s0_p0.sdf