CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198210_p0 (2541133)

Formula C₂₉H₄₅NO₄

MW 471.68

InChIKey IGJPVHQIRQEGQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 6

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 4.9

logP 5.4501

PSA 62.16

MR 141.552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.96885

PM7_Total_Energy_ev -5537.34366

PM7_Electronic_Energy_ev -57419.05256

PM7_Dipole_Debye 2.61879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev 0.307

PM7_COSMO_Area_square_ang 496.06

PM7_COSMO_Volue_cubic_ang 634.38

PM7_Electron_Affinity_ev -0.307

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 9.003

PM7_Global_Hardness_ev 4.5015

PM7_Global_Softness_ev 0.22214817283127847

PM7_Chemical_Potential_ev -4.1945

PM7_Electronigativity_ev 4.1945

PM7_Back_Donation_Energy_ev -1.125375

PM7_Electrophilicity_ev 1.9542186215705877

OPENEYE_Name (6~{a}~{R},9~{R},10~{a}~{R})-6,6-dimethyl-3-[1-(6-morpholinohexyl)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)CCCCCCN5CCOCC5

Canonical_SMILES O[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(CCCCCCN2CCOCC2)CCC1

InChI 1/C29H45NO4/c1-28(2)24-9-8-22(31)20-23(24)27-25(32)18-21(19-26(27)34-28)29(11-7-12-29)10-5-3-4-6-13-30-14-16-33-17-15-30/h18-19,22-24,31-32H,3-17,20H2,1-2H3

InChI_3D 1S/C29H45NO4/c1-28(2)24-9-8-22(31)20-23(24)27-25(32)18-21(19-26(27)34-28)29(11-7-12-29)10-5-3-4-6-13-30-14-16-33-17-15-30/h18-19,22-24,31-32H,3-17,20H2,1-2H3/t22-,23-,24-/m1/s1

AuxInfo 1/0/N:22,23,26,27,25,28,7,9,8,24,10,11,29,13,14,15,16,2,1,12,3,19,17,18,6,5,4,21,20,30,34,33,32,31/E:(1,2)(11,12)(14,15)(16,17)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;s7;s7;;;;s13;s14;s4s12;s8s17;s9s12;s3s10s11;s18;s21;s21;s20;s24;s25;s26;s27;s28;s13s14s29;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;s28;s28;s29;s29;s33;s34;/rC:-1.3863,-8.367,0;-1.3867,-6.6273,0;-.8825,-7.4975,0;-2.8903,-7.4982,0;-2.3863,-8.3685,0;-2.3944,-6.6266,0;1.8675,-8.4975,0;-5.4147,-8.3825,0;-5.924,-7.5051,0;.8675,-8.4975,0;1.8675,-7.4975,0;-4.4099,-6.6247,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.9028,-7.4945,0;-4.4053,-8.3733,0;-5.4215,-6.6262,0;.8675,-7.4975,0;-3.8992,-9.2511,0;-3.5887,-10.9734,0;-5.5427,-9.8523,0;.8675,-6.4975,0;.8675,-5.4975,0;.8675,-4.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;-2.8907,-9.245,0;.8675,1.5129,0;-2.8968,-5.762,0;-7.0679,-6.033,0;-1.1363,-8.8,0;-1.1368,-6.1942,0;2.3675,-8.4975,0;1.8675,-8.9975,0;-5.3246,-8.8743,0;-5.8838,-8.5556,0;-6.306,-7.8276,0;-6.3081,-7.185,0;.8675,-8.9975,0;.3675,-8.4975,0;1.8675,-6.9975,0;2.3675,-7.4975,0;-4.4978,-6.1325,0;-3.9406,-6.4522,0;-.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,-7.9275,0;-4.6581,-7.942,0;-5.3358,-6.1335,0;-3.0966,-10.8846,0;-4.0807,-11.0621,0;-3.4999,-11.4654,0;-5.3709,-10.3219,0;-5.7144,-9.3828,0;-6.0122,-10.0241,0;1.3675,-6.4975,0;.3675,-6.4975,0;.3675,-5.4975,0;1.3675,-5.4975,0;.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,-5.3283,0;-7.1563,-5.5409,0;

Duplicates CHEMBL5198210_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198210_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198210_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198210_p0.sdf

Formula	C₂₉H₄₅NO₄
MW	471.68
InChIKey	IGJPVHQIRQEGQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	6
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	4.9
logP	5.4501
PSA	62.16
MR	141.552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.96885
PM7_Total_Energy_ev	-5537.34366
PM7_Electronic_Energy_ev	-57419.05256
PM7_Dipole_Debye	2.61879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	0.307
PM7_COSMO_Area_square_ang	496.06
PM7_COSMO_Volue_cubic_ang	634.38
PM7_Electron_Affinity_ev	-0.307
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	9.003
PM7_Global_Hardness_ev	4.5015
PM7_Global_Softness_ev	0.22214817283127847
PM7_Chemical_Potential_ev	-4.1945
PM7_Electronigativity_ev	4.1945
PM7_Back_Donation_Energy_ev	-1.125375
PM7_Electrophilicity_ev	1.9542186215705877
OPENEYE_Name	(6~{a}~{R},9~{R},10~{a}~{R})-6,6-dimethyl-3-[1-(6-morpholinohexyl)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)CCCCCCN5CCOCC5
Canonical_SMILES	O[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(CCCCCCN2CCOCC2)CCC1
InChI	1/C29H45NO4/c1-28(2)24-9-8-22(31)20-23(24)27-25(32)18-21(19-26(27)34-28)29(11-7-12-29)10-5-3-4-6-13-30-14-16-33-17-15-30/h18-19,22-24,31-32H,3-17,20H2,1-2H3
InChI_3D	1S/C29H45NO4/c1-28(2)24-9-8-22(31)20-23(24)27-25(32)18-21(19-26(27)34-28)29(11-7-12-29)10-5-3-4-6-13-30-14-16-33-17-15-30/h18-19,22-24,31-32H,3-17,20H2,1-2H3/t22-,23-,24-/m1/s1
AuxInfo	1/0/N:22,23,26,27,25,28,7,9,8,24,10,11,29,13,14,15,16,2,1,12,3,19,17,18,6,5,4,21,20,30,34,33,32,31/E:(1,2)(11,12)(14,15)(16,17)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;s7;s7;;;;s13;s14;s4s12;s8s17;s9s12;s3s10s11;s18;s21;s21;s20;s24;s25;s26;s27;s28;s13s14s29;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;s28;s28;s29;s29;s33;s34;/rC:-1.3863,-8.367,0;-1.3867,-6.6273,0;-.8825,-7.4975,0;-2.8903,-7.4982,0;-2.3863,-8.3685,0;-2.3944,-6.6266,0;1.8675,-8.4975,0;-5.4147,-8.3825,0;-5.924,-7.5051,0;.8675,-8.4975,0;1.8675,-7.4975,0;-4.4099,-6.6247,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.9028,-7.4945,0;-4.4053,-8.3733,0;-5.4215,-6.6262,0;.8675,-7.4975,0;-3.8992,-9.2511,0;-3.5887,-10.9734,0;-5.5427,-9.8523,0;.8675,-6.4975,0;.8675,-5.4975,0;.8675,-4.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;-2.8907,-9.245,0;.8675,1.5129,0;-2.8968,-5.762,0;-7.0679,-6.033,0;-1.1363,-8.8,0;-1.1368,-6.1942,0;2.3675,-8.4975,0;1.8675,-8.9975,0;-5.3246,-8.8743,0;-5.8838,-8.5556,0;-6.306,-7.8276,0;-6.3081,-7.185,0;.8675,-8.9975,0;.3675,-8.4975,0;1.8675,-6.9975,0;2.3675,-7.4975,0;-4.4978,-6.1325,0;-3.9406,-6.4522,0;-.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,-7.9275,0;-4.6581,-7.942,0;-5.3358,-6.1335,0;-3.0966,-10.8846,0;-4.0807,-11.0621,0;-3.4999,-11.4654,0;-5.3709,-10.3219,0;-5.7144,-9.3828,0;-6.0122,-10.0241,0;1.3675,-6.4975,0;.3675,-6.4975,0;.3675,-5.4975,0;1.3675,-5.4975,0;.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,-5.3283,0;-7.1563,-5.5409,0;
Duplicates	CHEMBL5198210_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198210_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198210_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198210_p0.sdf