CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195537_p7 (2538266)

Formula C₂₇H₄₀NO₄

MW 442.62

InChIKey MQZRJXHOWGEEOE-NBYHMSATNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 5.0923

PSA 60.2

MR 131.939

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.93504

PM7_Total_Energy_ev -5217.59651

PM7_Electronic_Energy_ev -52929.39463

PM7_Dipole_Debye 19.34432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.286

PM7_LUMO_Energy_ev -3.913

PM7_COSMO_Area_square_ang 441.43

PM7_COSMO_Volue_cubic_ang 579.86

PM7_Electron_Affinity_ev 3.913

PM7_Ionization_Energy_ev 11.286

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -7.5995

PM7_Electronigativity_ev 7.5995

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 7.832958124237082

OPENEYE_Name (6~{a}~{R},10~{a}~{R})-1-hydroxy-6,6-dimethyl-3-[1-(4-morpholin-4-ium-4-ylbutyl)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)CCCC[NH+]5CCOCC5

Canonical_SMILES O=C1CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(CCCC[NH+]2CCOCC2)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/p+1/fC27H40NO4/h28H/q+1

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/p+1/t21-,22-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:7.327,-4.7004,0;6.2103,-3.3664,0;6.3825,-4.3572,0;7.9222,-3.0686,0;8.0946,-4.0595,0;6.9824,-2.7188,0;9.3029,-.775,0;10.2524,-1.1262,0;8.5264,-1.4234,0;10.4254,-2.1258,0;4.9162,-6.8895,0;4.2741,-6.1229,0;5.6829,-6.2475,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.6961,-2.4158,0;9.6456,-2.7669,0;5.0408,-5.4808,0;9.8212,-3.7648,0;10.6889,-5.2846,0;11.4672,-3.1706,0;3.9172,-4.1392,0;3.2752,-3.3725,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.8675,-.4975,0;9.133,.2105,0;9.0441,-4.4076,0;.8675,1.5129,0;6.8125,-1.7334,0;7.4133,-5.1929,0;5.7407,-3.1947,0;10.7524,-1.1281,0;10.3415,-.6342,0;8.2778,-.9895,0;8.0558,-1.5924,0;10.672,-2.5607,0;10.8961,-1.9574,0;5.2372,-7.2729,0;4.5329,-7.2106,0;3.8908,-6.4439,0;3.9531,-5.7395,0;6.0662,-5.9265,0;6.0039,-6.6308,0;-.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;8.7823,-2.9083,0;9.5625,-2.2739,0;10.2546,-5.5325,0;11.1231,-5.0367,0;10.9368,-5.7188,0;11.637,-3.6409,0;11.2974,-2.7003,0;11.9375,-3.0008,0;3.5339,-4.4602,0;4.3006,-3.8181,0;2.8918,-3.6935,0;3.6585,-3.0515,0;2.2498,-2.9269,0;3.0165,-2.2848,0;1.6077,-2.1602,0;2.3744,-1.5181,0;6.3433,-1.5606,0;.5465,-.8808,0;

Duplicates CHEMBL5195537_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195537_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195537_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195537_p7.sdf

Formula	C₂₇H₄₀NO₄
MW	442.62
InChIKey	MQZRJXHOWGEEOE-NBYHMSATNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	5.0923
PSA	60.2
MR	131.939
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.93504
PM7_Total_Energy_ev	-5217.59651
PM7_Electronic_Energy_ev	-52929.39463
PM7_Dipole_Debye	19.34432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.286
PM7_LUMO_Energy_ev	-3.913
PM7_COSMO_Area_square_ang	441.43
PM7_COSMO_Volue_cubic_ang	579.86
PM7_Electron_Affinity_ev	3.913
PM7_Ionization_Energy_ev	11.286
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-7.5995
PM7_Electronigativity_ev	7.5995
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	7.832958124237082
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-1-hydroxy-6,6-dimethyl-3-[1-(4-morpholin-4-ium-4-ylbutyl)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)CCCC[NH+]5CCOCC5
Canonical_SMILES	O=C1CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(CCCC[NH+]2CCOCC2)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/p+1/fC27H40NO4/h28H/q+1
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/p+1/t21-,22-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:7.327,-4.7004,0;6.2103,-3.3664,0;6.3825,-4.3572,0;7.9222,-3.0686,0;8.0946,-4.0595,0;6.9824,-2.7188,0;9.3029,-.775,0;10.2524,-1.1262,0;8.5264,-1.4234,0;10.4254,-2.1258,0;4.9162,-6.8895,0;4.2741,-6.1229,0;5.6829,-6.2475,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.6961,-2.4158,0;9.6456,-2.7669,0;5.0408,-5.4808,0;9.8212,-3.7648,0;10.6889,-5.2846,0;11.4672,-3.1706,0;3.9172,-4.1392,0;3.2752,-3.3725,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.8675,-.4975,0;9.133,.2105,0;9.0441,-4.4076,0;.8675,1.5129,0;6.8125,-1.7334,0;7.4133,-5.1929,0;5.7407,-3.1947,0;10.7524,-1.1281,0;10.3415,-.6342,0;8.2778,-.9895,0;8.0558,-1.5924,0;10.672,-2.5607,0;10.8961,-1.9574,0;5.2372,-7.2729,0;4.5329,-7.2106,0;3.8908,-6.4439,0;3.9531,-5.7395,0;6.0662,-5.9265,0;6.0039,-6.6308,0;-.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;8.7823,-2.9083,0;9.5625,-2.2739,0;10.2546,-5.5325,0;11.1231,-5.0367,0;10.9368,-5.7188,0;11.637,-3.6409,0;11.2974,-2.7003,0;11.9375,-3.0008,0;3.5339,-4.4602,0;4.3006,-3.8181,0;2.8918,-3.6935,0;3.6585,-3.0515,0;2.2498,-2.9269,0;3.0165,-2.2848,0;1.6077,-2.1602,0;2.3744,-1.5181,0;6.3433,-1.5606,0;.5465,-.8808,0;
Duplicates	CHEMBL5195537_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195537_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195537_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195537_p7.sdf