CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187812_p0 (2529748)

Formula C₂₇H₄₁NO₄

MW 443.63

InChIKey JAJJFOSDNIFFDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.6699

PSA 62.16

MR 131.938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.7009

PM7_Total_Energy_ev -5237.33833

PM7_Electronic_Energy_ev -54213.66599

PM7_Dipole_Debye 1.20955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev 0.354

PM7_COSMO_Area_square_ang 435.46

PM7_COSMO_Volue_cubic_ang 582.94

PM7_Electron_Affinity_ev -0.354

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -4.101

PM7_Electronigativity_ev 4.101

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 1.8875646464646465

OPENEYE_Name (6~{a}~{R},9~{R},10~{a}~{R})-6,6-dimethyl-3-[1-(4-morpholinobutyl)cyclobutyl]-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromene-1,9-diol

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

Canonical_SMILES O[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(CCCCN2CCOCC2)CCC1

InChI 1/C27H41NO4/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/h16-17,20-22,29-30H,3-15,18H2,1-2H3

InChI_3D 1S/C27H41NO4/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/h16-17,20-22,29-30H,3-15,18H2,1-2H3/t20-,21-,22-/m1/s1

AuxInfo 1/0/N:22,23,25,26,7,9,8,24,10,11,27,13,14,15,16,2,1,12,3,19,17,18,6,5,4,21,20,28,32,31,30,29/E:(1,2)(9,10)(12,13)(14,15)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;s7;s7;;;;s13;s14;s4s12;s8s17;s9s12;s3s10s11;s18;s21;s21;s20;s24;s25;s26;s13s14s27;s5s21;s15s16;s6;s19;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;/rC:-1.3863,-7.117,0;-1.3867,-5.3773,0;-.8825,-6.2475,0;-2.8903,-6.2482,0;-2.3863,-7.1185,0;-2.3944,-5.3766,0;1.8675,-7.2475,0;-5.4147,-7.1325,0;-5.924,-6.2551,0;.8675,-7.2475,0;1.8675,-6.2475,0;-4.4099,-5.3747,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.9028,-6.2445,0;-4.4053,-7.1233,0;-5.4215,-5.3762,0;.8675,-6.2475,0;-3.8992,-8.0011,0;-3.5887,-9.7234,0;-5.5427,-8.6024,0;.8675,-4.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;-2.8907,-7.995,0;.8675,1.5129,0;-2.8968,-4.512,0;-7.0679,-4.783,0;-1.1363,-7.55,0;-1.1368,-4.9442,0;2.3675,-7.2475,0;1.8675,-7.7475,0;-5.3246,-7.6243,0;-5.8838,-7.3056,0;-6.306,-6.5776,0;-6.3081,-5.935,0;.8675,-7.7475,0;.3675,-7.2475,0;1.8675,-5.7475,0;2.3675,-6.2475,0;-4.4978,-4.8825,0;-3.9406,-5.2022,0;-.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,-6.6775,0;-4.6581,-6.692,0;-5.3358,-4.8835,0;-3.0966,-9.6346,0;-4.0807,-9.8121,0;-3.4999,-10.2154,0;-5.3709,-9.0719,0;-5.7144,-8.1328,0;-6.0122,-8.7741,0;.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,-4.0783,0;-7.1563,-4.2909,0;

Duplicates CHEMBL5187812_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187812_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187812_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187812_p0.sdf

Formula	C₂₇H₄₁NO₄
MW	443.63
InChIKey	JAJJFOSDNIFFDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.6699
PSA	62.16
MR	131.938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.7009
PM7_Total_Energy_ev	-5237.33833
PM7_Electronic_Energy_ev	-54213.66599
PM7_Dipole_Debye	1.20955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	0.354
PM7_COSMO_Area_square_ang	435.46
PM7_COSMO_Volue_cubic_ang	582.94
PM7_Electron_Affinity_ev	-0.354
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-4.101
PM7_Electronigativity_ev	4.101
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	1.8875646464646465
OPENEYE_Name	(6~{a}~{R},9~{R},10~{a}~{R})-6,6-dimethyl-3-[1-(4-morpholinobutyl)cyclobutyl]-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromene-1,9-diol
SMILES	c1c(cc(c2c1OC(C3C2CC(CC3)O)(C)C)O)C4(CCC4)CCCCN5CCOCC5
Canonical_SMILES	O[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(CCCCN2CCOCC2)CCC1
InChI	1/C27H41NO4/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/h16-17,20-22,29-30H,3-15,18H2,1-2H3
InChI_3D	1S/C27H41NO4/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/h16-17,20-22,29-30H,3-15,18H2,1-2H3/t20-,21-,22-/m1/s1
AuxInfo	1/0/N:22,23,25,26,7,9,8,24,10,11,27,13,14,15,16,2,1,12,3,19,17,18,6,5,4,21,20,28,32,31,30,29/E:(1,2)(9,10)(12,13)(14,15)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;s7;s7;;;;s13;s14;s4s12;s8s17;s9s12;s3s10s11;s18;s21;s21;s20;s24;s25;s26;s13s14s27;s5s21;s15s16;s6;s19;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;/rC:-1.3863,-7.117,0;-1.3867,-5.3773,0;-.8825,-6.2475,0;-2.8903,-6.2482,0;-2.3863,-7.1185,0;-2.3944,-5.3766,0;1.8675,-7.2475,0;-5.4147,-7.1325,0;-5.924,-6.2551,0;.8675,-7.2475,0;1.8675,-6.2475,0;-4.4099,-5.3747,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.9028,-6.2445,0;-4.4053,-7.1233,0;-5.4215,-5.3762,0;.8675,-6.2475,0;-3.8992,-8.0011,0;-3.5887,-9.7234,0;-5.5427,-8.6024,0;.8675,-4.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;-2.8907,-7.995,0;.8675,1.5129,0;-2.8968,-4.512,0;-7.0679,-4.783,0;-1.1363,-7.55,0;-1.1368,-4.9442,0;2.3675,-7.2475,0;1.8675,-7.7475,0;-5.3246,-7.6243,0;-5.8838,-7.3056,0;-6.306,-6.5776,0;-6.3081,-5.935,0;.8675,-7.7475,0;.3675,-7.2475,0;1.8675,-5.7475,0;2.3675,-6.2475,0;-4.4978,-4.8825,0;-3.9406,-5.2022,0;-.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,-6.6775,0;-4.6581,-6.692,0;-5.3358,-4.8835,0;-3.0966,-9.6346,0;-4.0807,-9.8121,0;-3.4999,-10.2154,0;-5.3709,-9.0719,0;-5.7144,-8.1328,0;-6.0122,-8.7741,0;.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,-4.0783,0;-7.1563,-4.2909,0;
Duplicates	CHEMBL5187812_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187812_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187812_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187812_p0.sdf