CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104179_s0_p7 (4323)

Formula C₂₆H₂₈NO₄

MW 418.51

InChIKey XNYCDEFYMIFVLX-HYFUQJOZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 7

Number_Bonds 65

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.6825

PSA 71.2

MR 120.638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.67296

PM7_Total_Energy_ev -4930.18937

PM7_Electronic_Energy_ev -48202.18981

PM7_Dipole_Debye 17.57057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.15

PM7_LUMO_Energy_ev -3.726

PM7_COSMO_Area_square_ang 383.88

PM7_COSMO_Volue_cubic_ang 489.24

PM7_Electron_Affinity_ev 3.726

PM7_Ionization_Energy_ev 11.15

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -7.438

PM7_Electronigativity_ev 7.438

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 7.452026400862069

OPENEYE_Name (3~{S},4~{S},4~{a}~{R},6~{S},7~{a}~{R},12~{b}~{R})-4~{a},9-dihydroxy-3-methyl-spiro[2,3,4,5,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-6,2'-tetralin]-7-one

SMILES c1ccc2c(c1)CCC3(C2)C(=O)C4C56c7c(ccc(c7O4)O)CC(C5(C3)O)[NH+](CC6)C

Canonical_SMILES Oc1ccc2c3c1O[C@@H]1[C@]43CC[N@@H+]([C@@H](C2)[C@@]4(O)C[C@]2(C1=O)CCc1c(C2)cccc1)C

InChI 1/C26H27NO4/c1-27-11-10-25-20-16-6-7-18(28)21(20)31-23(25)22(29)24(14-26(25,30)19(27)12-16)9-8-15-4-2-3-5-17(15)13-24/h2-7,19,23,28,30H,8-14H2,1H3/p+1/fC26H28NO4/h27H/q+1

InChI_3D 1S/C26H27NO4/c1-27-11-10-25-20-16-6-7-18(28)21(20)31-23(25)22(29)24(14-26(25,30)19(27)12-16)9-8-15-4-2-3-5-17(15)13-24/h2-7,19,23,28,30H,8-14H2,1H3/p+1/t19-,23-,24-,25+,26-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,14,17,18,20,15,16,19,7,9,8,12,22,10,11,13,21,24,23,25,27,30,28,31,29/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s10;s6d11;;s7;s9;s8;s14;;;s18;s13;s15;s10s18s21;s13s16s17s19;s19s22s23;;s20s22s26;d13;s11s21;s12;s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s26;s26;s30;s31;s27;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;4.8736,-6.6556,0;5.7872,-6.2488,0;1.5,-.866,0;1,-1.7321,0;4.0646,-6.0678,0;4.1691,-5.0733,0;5.0827,-4.6665,0;5.8917,-5.2543,0;3.5,-2.5981,0;2.5,-.866,0;3.1511,-6.4745,0;1.5,-2.5981,0;3,-1.7321,0;4.1691,-5.0733,0;1.6376,-4.3044,0;4.0646,-6.0678,0;4,-3.4641,0;2.342,-5.8867,0;3.5,-4.3301,0;2.5,-2.5981,0;2.4466,-4.8922,0;4.1296,-7.9253,0;3.1511,-6.4745,0;4,-1.7321,0;4.9781,-3.672,0;6.8052,-4.8476,0;2.5511,-3.8977,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;4.8214,-7.1528,0;6.1917,-6.5427,0;2.4132,-.3736,0;2.9698,-.695,0;3.4307,-6.889,0;2.7914,-6.8219,0;1.5868,-3.0905,0;1.0302,-2.7691,0;3.383,-1.4107,0;3.383,-2.0534,0;4.3883,-4.6239,0;4.6498,-5.2111,0;1.4184,-4.7538,0;1.1569,-4.1666,0;4.5634,-6.0329,0;4.1856,-6.5529,0;4.2939,-3.0596,0;1.8853,-6.0901,0;3.7151,-8.2049,0;4.5442,-7.6457,0;4.4092,-8.3399,0;6.8575,-4.3503,0;3.0079,-3.6943,0;2.7914,-6.8219,0;

Duplicates CHEMBL104179_s0_p7;CHEMBL318598_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104179_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104179_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104179_s0_p7.sdf

Formula	C₂₆H₂₈NO₄
MW	418.51
InChIKey	XNYCDEFYMIFVLX-HYFUQJOZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	7
Number_Bonds	65
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.6825
PSA	71.2
MR	120.638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.67296
PM7_Total_Energy_ev	-4930.18937
PM7_Electronic_Energy_ev	-48202.18981
PM7_Dipole_Debye	17.57057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.15
PM7_LUMO_Energy_ev	-3.726
PM7_COSMO_Area_square_ang	383.88
PM7_COSMO_Volue_cubic_ang	489.24
PM7_Electron_Affinity_ev	3.726
PM7_Ionization_Energy_ev	11.15
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-7.438
PM7_Electronigativity_ev	7.438
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	7.452026400862069
OPENEYE_Name	(3~{S},4~{S},4~{a}~{R},6~{S},7~{a}~{R},12~{b}~{R})-4~{a},9-dihydroxy-3-methyl-spiro[2,3,4,5,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-6,2'-tetralin]-7-one
SMILES	c1ccc2c(c1)CCC3(C2)C(=O)C4C56c7c(ccc(c7O4)O)CC(C5(C3)O)[NH+](CC6)C
Canonical_SMILES	Oc1ccc2c3c1O[C@@H]1[C@]43CC[N@@H+]([C@@H](C2)[C@@]4(O)C[C@]2(C1=O)CCc1c(C2)cccc1)C
InChI	1/C26H27NO4/c1-27-11-10-25-20-16-6-7-18(28)21(20)31-23(25)22(29)24(14-26(25,30)19(27)12-16)9-8-15-4-2-3-5-17(15)13-24/h2-7,19,23,28,30H,8-14H2,1H3/p+1/fC26H28NO4/h27H/q+1
InChI_3D	1S/C26H27NO4/c1-27-11-10-25-20-16-6-7-18(28)21(20)31-23(25)22(29)24(14-26(25,30)19(27)12-16)9-8-15-4-2-3-5-17(15)13-24/h2-7,19,23,28,30H,8-14H2,1H3/p+1/t19-,23-,24-,25+,26-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,14,17,18,20,15,16,19,7,9,8,12,22,10,11,13,21,24,23,25,27,30,28,31,29/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s10;s6d11;;s7;s9;s8;s14;;;s18;s13;s15;s10s18s21;s13s16s17s19;s19s22s23;;s20s22s26;d13;s11s21;s12;s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s26;s26;s30;s31;s27;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;4.8736,-6.6556,0;5.7872,-6.2488,0;1.5,-.866,0;1,-1.7321,0;4.0646,-6.0678,0;4.1691,-5.0733,0;5.0827,-4.6665,0;5.8917,-5.2543,0;3.5,-2.5981,0;2.5,-.866,0;3.1511,-6.4745,0;1.5,-2.5981,0;3,-1.7321,0;4.1691,-5.0733,0;1.6376,-4.3044,0;4.0646,-6.0678,0;4,-3.4641,0;2.342,-5.8867,0;3.5,-4.3301,0;2.5,-2.5981,0;2.4466,-4.8922,0;4.1296,-7.9253,0;3.1511,-6.4745,0;4,-1.7321,0;4.9781,-3.672,0;6.8052,-4.8476,0;2.5511,-3.8977,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;4.8214,-7.1528,0;6.1917,-6.5427,0;2.4132,-.3736,0;2.9698,-.695,0;3.4307,-6.889,0;2.7914,-6.8219,0;1.5868,-3.0905,0;1.0302,-2.7691,0;3.383,-1.4107,0;3.383,-2.0534,0;4.3883,-4.6239,0;4.6498,-5.2111,0;1.4184,-4.7538,0;1.1569,-4.1666,0;4.5634,-6.0329,0;4.1856,-6.5529,0;4.2939,-3.0596,0;1.8853,-6.0901,0;3.7151,-8.2049,0;4.5442,-7.6457,0;4.4092,-8.3399,0;6.8575,-4.3503,0;3.0079,-3.6943,0;2.7914,-6.8219,0;
Duplicates	CHEMBL104179_s0_p7;CHEMBL318598_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104179_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104179_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104179_s0_p7.sdf