CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112438_p7 (13640)

Formula C₂₇H₄₂NO₃

MW 428.63

InChIKey CSZHPJDQORYZKU-PXCCPNFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.8933

PSA 32.13

MR 133.158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.09217

PM7_Total_Energy_ev -4949.783

PM7_Electronic_Energy_ev -50680.87061

PM7_Dipole_Debye 13.73032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.351

PM7_LUMO_Energy_ev -3.863

PM7_COSMO_Area_square_ang 450.53

PM7_COSMO_Volue_cubic_ang 578.42

PM7_Electron_Affinity_ev 3.863

PM7_Ionization_Energy_ev 11.351

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -7.607

PM7_Electronigativity_ev 7.607

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 7.727891159188034

OPENEYE_Name 4-[2-[[(6~{a}~{R},10~{a}~{R})-6,6,9-trimethyl-3-pentyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-yl]oxy]ethyl]morpholin-4-ium

SMILES c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)OCC[NH+]4CCOCC4)CCCCC

Canonical_SMILES CCCCCc1cc(OCC[NH+]2CCOCC2)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C

InChI 1/C27H41NO3/c1-5-6-7-8-21-18-24(30-16-13-28-11-14-29-15-12-28)26-22-17-20(2)9-10-23(22)27(3,4)31-25(26)19-21/h9,18-19,22-23H,5-8,10-17H2,1-4H3/p+1/fC27H42NO3/h28H/q+1

InChI_3D 1S/C27H41NO3/c1-5-6-7-8-21-18-24(30-16-13-28-11-14-29-15-12-28)26-22-17-20(2)9-10-23(22)27(3,4)31-25(26)19-21/h9,18-19,22-23H,5-8,10-17H2,1-4H3/p+1/t22-,23-/m1/s1

AuxInfo 1/1/N:21,18,19,20,23,25,24,22,7,9,11,12,26,13,14,27,10,2,1,8,4,15,16,6,5,3,17,28,30,31,29/E:(3,4)(11,12)(14,15)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s8;;;s11;s12;s3s10;s9s15;s16;s8;s17;s17;;s4;s21;s22;s23s24;;s26;s11s12s26;s5s17;s13s14;s6s27;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:5.7602,-2.2802,0;4.1275,-1.6794,0;4.4251,-3.3914,0;5.1183,-1.507,0;5.416,-3.2191,0;3.7786,-2.6248,0;3.3833,-6.2405,0;2.7322,-5.4653,0;4.3826,-6.0658,0;3.0804,-4.5155,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.0718,-4.3402,0;4.7229,-5.1154,0;5.7215,-4.9438,0;1.7472,-5.638,0;7.4449,-5.2475,0;5.7178,-6.6938,0;4.2781,1.9993,0;5.4639,-.5686,0;5.2165,1.6538,0;5.8094,.3698,0;6.1549,1.3082,0;1.5095,-1.2642,0;2.1516,-2.0308,0;.8675,-.4975,0;6.0642,-3.9953,0;.8675,1.5129,0;2.7936,-2.7975,0;6.2529,-2.1952,0;3.8074,-1.2953,0;3.2121,-6.7103,0;4.8753,-6.1512,0;4.383,-6.5658,0;2.5881,-4.4279,0;3.0807,-4.0155,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.5645,-4.2551,0;4.2307,-5.2036,0;1.8336,-6.1305,0;1.2547,-5.7244,0;1.6609,-5.1455,0;7.3582,-5.7399,0;7.5317,-4.7551,0;7.9374,-5.3343,0;6.2178,-6.6948,0;5.2178,-6.6927,0;5.7167,-7.1938,0;4.1054,1.5301,0;4.4509,2.4685,0;3.8089,2.1721,0;5.9331,-.7413,0;4.9947,-.3958,0;5.3893,2.123,0;5.0438,1.1846,0;6.2786,.1971,0;5.3402,.5426,0;6.6241,1.1355,0;6.3277,1.7774,0;1.1262,-1.5852,0;1.8929,-.9431,0;1.7683,-2.3519,0;2.5349,-1.7098,0;.5465,-.8808,0;

Duplicates CHEMBL112438_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112438_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112438_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112438_p7.sdf

Formula	C₂₇H₄₂NO₃
MW	428.63
InChIKey	CSZHPJDQORYZKU-PXCCPNFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.8933
PSA	32.13
MR	133.158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.09217
PM7_Total_Energy_ev	-4949.783
PM7_Electronic_Energy_ev	-50680.87061
PM7_Dipole_Debye	13.73032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.351
PM7_LUMO_Energy_ev	-3.863
PM7_COSMO_Area_square_ang	450.53
PM7_COSMO_Volue_cubic_ang	578.42
PM7_Electron_Affinity_ev	3.863
PM7_Ionization_Energy_ev	11.351
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-7.607
PM7_Electronigativity_ev	7.607
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	7.727891159188034
OPENEYE_Name	4-[2-[[(6~{a}~{R},10~{a}~{R})-6,6,9-trimethyl-3-pentyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-yl]oxy]ethyl]morpholin-4-ium
SMILES	c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)OCC[NH+]4CCOCC4)CCCCC
Canonical_SMILES	CCCCCc1cc(OCC[NH+]2CCOCC2)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C
InChI	1/C27H41NO3/c1-5-6-7-8-21-18-24(30-16-13-28-11-14-29-15-12-28)26-22-17-20(2)9-10-23(22)27(3,4)31-25(26)19-21/h9,18-19,22-23H,5-8,10-17H2,1-4H3/p+1/fC27H42NO3/h28H/q+1
InChI_3D	1S/C27H41NO3/c1-5-6-7-8-21-18-24(30-16-13-28-11-14-29-15-12-28)26-22-17-20(2)9-10-23(22)27(3,4)31-25(26)19-21/h9,18-19,22-23H,5-8,10-17H2,1-4H3/p+1/t22-,23-/m1/s1
AuxInfo	1/1/N:21,18,19,20,23,25,24,22,7,9,11,12,26,13,14,27,10,2,1,8,4,15,16,6,5,3,17,28,30,31,29/E:(3,4)(11,12)(14,15)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s8;;;s11;s12;s3s10;s9s15;s16;s8;s17;s17;;s4;s21;s22;s23s24;;s26;s11s12s26;s5s17;s13s14;s6s27;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:5.7602,-2.2802,0;4.1275,-1.6794,0;4.4251,-3.3914,0;5.1183,-1.507,0;5.416,-3.2191,0;3.7786,-2.6248,0;3.3833,-6.2405,0;2.7322,-5.4653,0;4.3826,-6.0658,0;3.0804,-4.5155,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.0718,-4.3402,0;4.7229,-5.1154,0;5.7215,-4.9438,0;1.7472,-5.638,0;7.4449,-5.2475,0;5.7178,-6.6938,0;4.2781,1.9993,0;5.4639,-.5686,0;5.2165,1.6538,0;5.8094,.3698,0;6.1549,1.3082,0;1.5095,-1.2642,0;2.1516,-2.0308,0;.8675,-.4975,0;6.0642,-3.9953,0;.8675,1.5129,0;2.7936,-2.7975,0;6.2529,-2.1952,0;3.8074,-1.2953,0;3.2121,-6.7103,0;4.8753,-6.1512,0;4.383,-6.5658,0;2.5881,-4.4279,0;3.0807,-4.0155,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.5645,-4.2551,0;4.2307,-5.2036,0;1.8336,-6.1305,0;1.2547,-5.7244,0;1.6609,-5.1455,0;7.3582,-5.7399,0;7.5317,-4.7551,0;7.9374,-5.3343,0;6.2178,-6.6948,0;5.2178,-6.6927,0;5.7167,-7.1938,0;4.1054,1.5301,0;4.4509,2.4685,0;3.8089,2.1721,0;5.9331,-.7413,0;4.9947,-.3958,0;5.3893,2.123,0;5.0438,1.1846,0;6.2786,.1971,0;5.3402,.5426,0;6.6241,1.1355,0;6.3277,1.7774,0;1.1262,-1.5852,0;1.8929,-.9431,0;1.7683,-2.3519,0;2.5349,-1.7098,0;.5465,-.8808,0;
Duplicates	CHEMBL112438_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112438_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112438_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112438_p7.sdf