CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195537_p0 (2538265)

Formula C₂₇H₃₉NO₄

MW 441.61

InChIKey MQZRJXHOWGEEOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.8781

PSA 59

MR 130.976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.43263

PM7_Total_Energy_ev -5210.29464

PM7_Electronic_Energy_ev -52032.85715

PM7_Dipole_Debye 4.49572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev 0.227

PM7_COSMO_Area_square_ang 444.84

PM7_COSMO_Volue_cubic_ang 573.67

PM7_Electron_Affinity_ev -0.227

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.276

PM7_Electronigativity_ev 4.276

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.0302216300244282

OPENEYE_Name (6~{a}~{R},10~{a}~{R})-1-hydroxy-6,6-dimethyl-3-[1-(4-morpholinobutyl)cyclobutyl]-7,8,10,10~{a}-tetrahydro-6~{a}~{H}-benzo[c]chromen-9-one

SMILES c1c(cc(c2c1OC(C3C2CC(=O)CC3)(C)C)O)C4(CCC4)CCCCN5CCOCC5

Canonical_SMILES O=C1CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(CCCCN2CCOCC2)CCC1

InChI 1/C27H39NO4/c1-26(2)22-7-6-20(29)18-21(22)25-23(30)16-19(17-24(25)32-26)27(9-5-10-27)8-3-4-11-28-12-14-31-15-13-28/h16-17,21-22,30H,3-15,18H2,1-2H3

InChI_3D 1S/C27H39NO4/c1-26(2)22-7-6-20(29)18-21(22)25-23(30)16-19(17-24(25)32-26)27(9-5-10-27)8-3-4-11-28-12-14-31-15-13-28/h16-17,21-22,30H,3-15,18H2,1-2H3/t21-,22-/m1/s1

AuxInfo 1/0/N:22,23,25,26,11,8,10,24,12,13,27,14,15,16,17,2,1,9,3,7,18,19,6,5,4,21,20,28,29,32,31,30/E:(1,2)(9,10)(12,13)(14,15)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s7;s7;s8;;s11;s11;;;s14;s15;s4s9;s10s18;s3s12s13;s19;s21;s21;s20;s24;s25;s26;s14s15s27;d7;s5s21;s16s17;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;/rC:-1.3863,-4.628,0;-1.3867,-6.3677,0;-.8825,-5.4975,0;-2.8903,-5.4968,0;-2.3863,-4.6265,0;-2.3944,-6.3684,0;-5.4215,-6.3689,0;-5.924,-5.4899,0;-4.4099,-6.3703,0;-5.4148,-4.6126,0;1.8675,-6.4975,0;.8675,-6.4975,0;1.8675,-5.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.9028,-5.5005,0;-4.4053,-4.6217,0;.8675,-5.4975,0;-3.8992,-3.7439,0;-3.5887,-2.0216,0;-5.5427,-3.1427,0;.8675,-4.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;-5.9239,-7.2335,0;-2.8907,-3.75,0;.8675,1.5129,0;-2.8968,-7.233,0;-1.1363,-4.195,0;-1.1368,-6.8008,0;-6.306,-5.1674,0;-6.3081,-5.81,0;-4.4978,-6.8625,0;-3.9406,-6.5428,0;-5.3246,-4.1208,0;-5.8838,-4.4394,0;2.3675,-6.4975,0;1.8675,-6.9975,0;.8675,-6.9975,0;.3675,-6.4975,0;1.8675,-4.9975,0;2.3675,-5.4975,0;-.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;-3.6527,-5.0676,0;-4.6581,-5.053,0;-3.0966,-2.1104,0;-4.0807,-1.9329,0;-3.4999,-1.5296,0;-5.3709,-2.6731,0;-5.7144,-3.6122,0;-6.0122,-2.9709,0;.3675,-4.4975,0;1.3675,-4.4975,0;.3675,-3.4975,0;1.3675,-3.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;-2.648,-7.6667,0;

Duplicates CHEMBL5195537_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195537_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195537_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195537_p0.sdf

Formula	C₂₇H₃₉NO₄
MW	441.61
InChIKey	MQZRJXHOWGEEOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.8781
PSA	59
MR	130.976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.43263
PM7_Total_Energy_ev	-5210.29464
PM7_Electronic_Energy_ev	-52032.85715
PM7_Dipole_Debye	4.49572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	0.227
PM7_COSMO_Area_square_ang	444.84
PM7_COSMO_Volue_cubic_ang	573.67
PM7_Electron_Affinity_ev	-0.227
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.276
PM7_Electronigativity_ev	4.276
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.0302216300244282
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-1-hydroxy-6,6-dimethyl-3-[1-(4-morpholinobutyl)cyclobutyl]-7,8,10,10~{a}-tetrahydro-6~{a}~{H}-benzo[c]chromen-9-one
SMILES	c1c(cc(c2c1OC(C3C2CC(=O)CC3)(C)C)O)C4(CCC4)CCCCN5CCOCC5
Canonical_SMILES	O=C1CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(CCCCN2CCOCC2)CCC1
InChI	1/C27H39NO4/c1-26(2)22-7-6-20(29)18-21(22)25-23(30)16-19(17-24(25)32-26)27(9-5-10-27)8-3-4-11-28-12-14-31-15-13-28/h16-17,21-22,30H,3-15,18H2,1-2H3
InChI_3D	1S/C27H39NO4/c1-26(2)22-7-6-20(29)18-21(22)25-23(30)16-19(17-24(25)32-26)27(9-5-10-27)8-3-4-11-28-12-14-31-15-13-28/h16-17,21-22,30H,3-15,18H2,1-2H3/t21-,22-/m1/s1
AuxInfo	1/0/N:22,23,25,26,11,8,10,24,12,13,27,14,15,16,17,2,1,9,3,7,18,19,6,5,4,21,20,28,29,32,31,30/E:(1,2)(9,10)(12,13)(14,15)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s7;s7;s8;;s11;s11;;;s14;s15;s4s9;s10s18;s3s12s13;s19;s21;s21;s20;s24;s25;s26;s14s15s27;d7;s5s21;s16s17;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;/rC:-1.3863,-4.628,0;-1.3867,-6.3677,0;-.8825,-5.4975,0;-2.8903,-5.4968,0;-2.3863,-4.6265,0;-2.3944,-6.3684,0;-5.4215,-6.3689,0;-5.924,-5.4899,0;-4.4099,-6.3703,0;-5.4148,-4.6126,0;1.8675,-6.4975,0;.8675,-6.4975,0;1.8675,-5.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.9028,-5.5005,0;-4.4053,-4.6217,0;.8675,-5.4975,0;-3.8992,-3.7439,0;-3.5887,-2.0216,0;-5.5427,-3.1427,0;.8675,-4.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;-5.9239,-7.2335,0;-2.8907,-3.75,0;.8675,1.5129,0;-2.8968,-7.233,0;-1.1363,-4.195,0;-1.1368,-6.8008,0;-6.306,-5.1674,0;-6.3081,-5.81,0;-4.4978,-6.8625,0;-3.9406,-6.5428,0;-5.3246,-4.1208,0;-5.8838,-4.4394,0;2.3675,-6.4975,0;1.8675,-6.9975,0;.8675,-6.9975,0;.3675,-6.4975,0;1.8675,-4.9975,0;2.3675,-5.4975,0;-.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;-3.6527,-5.0676,0;-4.6581,-5.053,0;-3.0966,-2.1104,0;-4.0807,-1.9329,0;-3.4999,-1.5296,0;-5.3709,-2.6731,0;-5.7144,-3.6122,0;-6.0122,-2.9709,0;.3675,-4.4975,0;1.3675,-4.4975,0;.3675,-3.4975,0;1.3675,-3.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;-2.648,-7.6667,0;
Duplicates	CHEMBL5195537_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195537_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195537_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195537_p0.sdf