CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112438_p0 (13639)

Formula C₂₇H₄₁NO₃

MW 427.63

InChIKey CSZHPJDQORYZKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.6791

PSA 30.93

MR 132.195

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.78871

PM7_Total_Energy_ev -4942.28562

PM7_Electronic_Energy_ev -50237.48433

PM7_Dipole_Debye 2.60874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev 0.377

PM7_COSMO_Area_square_ang 446.14

PM7_COSMO_Volue_cubic_ang 574.88

PM7_Electron_Affinity_ev -0.377

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 9.049

PM7_Global_Hardness_ev 4.5245

PM7_Global_Softness_ev 0.22101889711570338

PM7_Chemical_Potential_ev -4.1475

PM7_Electronigativity_ev 4.1475

PM7_Back_Donation_Energy_ev -1.131125

PM7_Electrophilicity_ev 1.900956597414079

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]morpholine

SMILES c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)OCCN4CCOCC4)CCCCC

Canonical_SMILES CCCCCc1cc(OCCN2CCOCC2)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

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/t22-,23-/m1/s1

AuxInfo 1/0/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)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.474,-5.0055,0;2.608,-3.4967,0;1.737,-5.0003,0;3.4783,-4.0006,0;2.6073,-5.5044,0;1.7335,-3.9975,0;-.891,-6.5158,0;-.8924,-5.5033,0;-.0127,-7.0234,0;-.0157,-4.9987,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.857,-5.5009,0;.8584,-6.5132,0;1.7342,-7.0228,0;-1.7585,-5.0034,0;2.8605,-8.3622,0;.6078,-8.3621,0;7.8154,-1.5127,0;4.3457,-3.5031,0;6.948,-2.0103,0;5.2131,-3.0055,0;6.0806,-2.5079,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;2.6059,-6.5157,0;.8675,1.5129,0;.8675,-3.4975,0;3.9063,-5.2568,0;2.6092,-2.9967,0;-1.3239,-6.766,0;.3102,-7.4052,0;-.3334,-7.407,0;-.3369,-4.6156,0;.3056,-4.6155,0;-.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;1.2894,-5.752,0;.4244,-6.2649,0;-2.0085,-5.4364,0;-1.5085,-4.5703,0;-2.1915,-4.7534,0;3.2432,-8.0404,0;2.4778,-8.684,0;3.1823,-8.7449,0;.9904,-8.6839,0;.2251,-8.0403,0;.2859,-8.7447,0;8.0642,-1.9464,0;7.5666,-1.079,0;8.2491,-1.2639,0;4.0969,-3.0694,0;4.5945,-3.9368,0;7.1968,-2.444,0;6.6992,-1.5766,0;4.9644,-2.5718,0;5.4619,-3.4392,0;6.3294,-2.9416,0;5.8318,-2.0742,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;

Duplicates CHEMBL112438_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112438_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112438_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112438_p0.sdf

Formula	C₂₇H₄₁NO₃
MW	427.63
InChIKey	CSZHPJDQORYZKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.6791
PSA	30.93
MR	132.195
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.78871
PM7_Total_Energy_ev	-4942.28562
PM7_Electronic_Energy_ev	-50237.48433
PM7_Dipole_Debye	2.60874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	0.377
PM7_COSMO_Area_square_ang	446.14
PM7_COSMO_Volue_cubic_ang	574.88
PM7_Electron_Affinity_ev	-0.377
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	9.049
PM7_Global_Hardness_ev	4.5245
PM7_Global_Softness_ev	0.22101889711570338
PM7_Chemical_Potential_ev	-4.1475
PM7_Electronigativity_ev	4.1475
PM7_Back_Donation_Energy_ev	-1.131125
PM7_Electrophilicity_ev	1.900956597414079
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]morpholine
SMILES	c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)OCCN4CCOCC4)CCCCC
Canonical_SMILES	CCCCCc1cc(OCCN2CCOCC2)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
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/t22-,23-/m1/s1
AuxInfo	1/0/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)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.474,-5.0055,0;2.608,-3.4967,0;1.737,-5.0003,0;3.4783,-4.0006,0;2.6073,-5.5044,0;1.7335,-3.9975,0;-.891,-6.5158,0;-.8924,-5.5033,0;-.0127,-7.0234,0;-.0157,-4.9987,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.857,-5.5009,0;.8584,-6.5132,0;1.7342,-7.0228,0;-1.7585,-5.0034,0;2.8605,-8.3622,0;.6078,-8.3621,0;7.8154,-1.5127,0;4.3457,-3.5031,0;6.948,-2.0103,0;5.2131,-3.0055,0;6.0806,-2.5079,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;2.6059,-6.5157,0;.8675,1.5129,0;.8675,-3.4975,0;3.9063,-5.2568,0;2.6092,-2.9967,0;-1.3239,-6.766,0;.3102,-7.4052,0;-.3334,-7.407,0;-.3369,-4.6156,0;.3056,-4.6155,0;-.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;1.2894,-5.752,0;.4244,-6.2649,0;-2.0085,-5.4364,0;-1.5085,-4.5703,0;-2.1915,-4.7534,0;3.2432,-8.0404,0;2.4778,-8.684,0;3.1823,-8.7449,0;.9904,-8.6839,0;.2251,-8.0403,0;.2859,-8.7447,0;8.0642,-1.9464,0;7.5666,-1.079,0;8.2491,-1.2639,0;4.0969,-3.0694,0;4.5945,-3.9368,0;7.1968,-2.444,0;6.6992,-1.5766,0;4.9644,-2.5718,0;5.4619,-3.4392,0;6.3294,-2.9416,0;5.8318,-2.0742,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;
Duplicates	CHEMBL112438_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112438_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112438_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112438_p0.sdf