CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111706_s0_p7 (12783)

Formula C₂₈H₃₉N₂O₅

MW 483.63

InChIKey YZZKNWDYPFABEZ-NNIALFIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 3.038

PSA 86.12

MR 138.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.59369

PM7_Total_Energy_ev -5806.14568

PM7_Electronic_Energy_ev -62473.04737

PM7_Dipole_Debye 9.16821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.566

PM7_LUMO_Energy_ev -3.295

PM7_COSMO_Area_square_ang 434.91

PM7_COSMO_Volue_cubic_ang 624.32

PM7_Electron_Affinity_ev 3.295

PM7_Ionization_Energy_ev 11.566

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -7.4305

PM7_Electronigativity_ev 7.4305

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 6.675411709587716

OPENEYE_Name [(2~{S})-3-[(~{Z})-[(4~{b}~{R},9~{a}~{R})-9~{a}-methoxy-4~{b},5,6,7,8,9-hexahydrobenzo[a]azulen-10-ylidene]amino]oxy-2-hydroxy-propyl]-[2-(3,5-dimethoxyphenyl)ethyl]ammonium

SMILES c1ccc2c(c1)C(=NOCC(C[NH2+]CCc3cc(cc(c3)OC)OC)O)C4(C2CCCCC4)OC

Canonical_SMILES COc1cc(CC[NH2+]C[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/p+1/fC28H39N2O5/h29H/q+1

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/p+1/b30-27-/t21-,26+,28+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-9.0461,-6.0781,0;-10.024,-6.2874,0;-8.7385,-5.1266,0;-10.6942,-5.5453,0;;-.8675,1.5027,0;.8675,1.5027,0;-9.4087,-4.3844,0;-10.3865,-4.5938,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-9.3056,-3.3898,0;-12.1839,-1.8929,0;-12.4629,-2.8532,0;-11.2591,-1.5124,0;-11.8861,-3.6701,0;-10.385,-1.9981,0;-10.8878,-3.7285,0;-10.2198,-2.9843,0;1.7313,-1.0038,0;-.866,3.5104,0;-8.0467,-1.2989,0;-2.3818,-.3797,0;-3.2471,-.881,0;-4.9777,-1.8835,0;-6.7083,-2.886,0;-5.843,-2.3847,0;-8.4403,-2.8885,0;-4.1124,-1.3822,0;-6.3442,-1.5194,0;1.7328,-.0038,0;0,3.0104,0;-8.8369,-1.9118,0;-7.5736,-3.3872,0;-8.711,-6.4492,0;-10.1778,-6.7632,0;-8.2496,-5.0219,0;-11.1831,-5.6499,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.2665,-1.3998,0;-12.683,-1.8638,0;-12.9,-2.6104,0;-12.7969,-3.2253,0;-10.9251,-1.1403,0;-11.5475,-1.1039,0;-12.3485,-3.8604,0;-11.8035,-4.1632,0;-9.8859,-2.0273,0;-10.2455,-1.5179,0;-11.0781,-3.2661,0;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;-7.7403,-1.694,0;-8.3532,-.9039,0;-7.6517,-.9925,0;-2.6324,.053,0;-2.1311,-.8123,0;-3.4977,-.4483,0;-2.9964,-1.3136,0;-4.727,-2.3161,0;-5.2283,-1.4508,0;-6.9589,-2.4533,0;-6.4576,-3.3186,0;-5.5923,-2.8174,0;-4.363,-.9496,0;-6.0949,-1.086,0;-3.8617,-1.8149,0;

Duplicates CHEMBL111706_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111706_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111706_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111706_s0_p7.sdf

Formula	C₂₈H₃₉N₂O₅
MW	483.63
InChIKey	YZZKNWDYPFABEZ-NNIALFIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	3.038
PSA	86.12
MR	138.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.59369
PM7_Total_Energy_ev	-5806.14568
PM7_Electronic_Energy_ev	-62473.04737
PM7_Dipole_Debye	9.16821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.566
PM7_LUMO_Energy_ev	-3.295
PM7_COSMO_Area_square_ang	434.91
PM7_COSMO_Volue_cubic_ang	624.32
PM7_Electron_Affinity_ev	3.295
PM7_Ionization_Energy_ev	11.566
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-7.4305
PM7_Electronigativity_ev	7.4305
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	6.675411709587716
OPENEYE_Name	[(2~{S})-3-[(~{Z})-[(4~{b}~{R},9~{a}~{R})-9~{a}-methoxy-4~{b},5,6,7,8,9-hexahydrobenzo[a]azulen-10-ylidene]amino]oxy-2-hydroxy-propyl]-[2-(3,5-dimethoxyphenyl)ethyl]ammonium
SMILES	c1ccc2c(c1)C(=NOCC(C[NH2+]CCc3cc(cc(c3)OC)OC)O)C4(C2CCCCC4)OC
Canonical_SMILES	COc1cc(CC[NH2+]C[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/p+1/fC28H39N2O5/h29H/q+1
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/p+1/b30-27-/t21-,26+,28+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-9.0461,-6.0781,0;-10.024,-6.2874,0;-8.7385,-5.1266,0;-10.6942,-5.5453,0;;-.8675,1.5027,0;.8675,1.5027,0;-9.4087,-4.3844,0;-10.3865,-4.5938,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-9.3056,-3.3898,0;-12.1839,-1.8929,0;-12.4629,-2.8532,0;-11.2591,-1.5124,0;-11.8861,-3.6701,0;-10.385,-1.9981,0;-10.8878,-3.7285,0;-10.2198,-2.9843,0;1.7313,-1.0038,0;-.866,3.5104,0;-8.0467,-1.2989,0;-2.3818,-.3797,0;-3.2471,-.881,0;-4.9777,-1.8835,0;-6.7083,-2.886,0;-5.843,-2.3847,0;-8.4403,-2.8885,0;-4.1124,-1.3822,0;-6.3442,-1.5194,0;1.7328,-.0038,0;0,3.0104,0;-8.8369,-1.9118,0;-7.5736,-3.3872,0;-8.711,-6.4492,0;-10.1778,-6.7632,0;-8.2496,-5.0219,0;-11.1831,-5.6499,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.2665,-1.3998,0;-12.683,-1.8638,0;-12.9,-2.6104,0;-12.7969,-3.2253,0;-10.9251,-1.1403,0;-11.5475,-1.1039,0;-12.3485,-3.8604,0;-11.8035,-4.1632,0;-9.8859,-2.0273,0;-10.2455,-1.5179,0;-11.0781,-3.2661,0;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;-7.7403,-1.694,0;-8.3532,-.9039,0;-7.6517,-.9925,0;-2.6324,.053,0;-2.1311,-.8123,0;-3.4977,-.4483,0;-2.9964,-1.3136,0;-4.727,-2.3161,0;-5.2283,-1.4508,0;-6.9589,-2.4533,0;-6.4576,-3.3186,0;-5.5923,-2.8174,0;-4.363,-.9496,0;-6.0949,-1.086,0;-3.8617,-1.8149,0;
Duplicates	CHEMBL111706_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111706_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111706_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111706_s0_p7.sdf