CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104159_s0_p7 (4299)

Formula C₂₆H₂₈NO₃

MW 402.51

InChIKey IIUUDIMDIVXVIV-HUSFSMQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 7

Number_Bonds 64

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.5676

PSA 50.97

MR 119.439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.07172

PM7_Total_Energy_ev -4633.16598

PM7_Electronic_Energy_ev -45047.06699

PM7_Dipole_Debye 17.08913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.358

PM7_LUMO_Energy_ev -4.047

PM7_COSMO_Area_square_ang 375.82

PM7_COSMO_Volue_cubic_ang 477.71

PM7_Electron_Affinity_ev 4.047

PM7_Ionization_Energy_ev 11.358

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -7.7025

PM7_Electronigativity_ev 7.7025

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 8.114964608124744

OPENEYE_Name (3~{R},4~{a}~{S},6~{S},7~{a}~{S},12~{b}~{R})-9-hydroxy-3-methyl-spiro[1,2,3,4,4~{a},5,7~{a},13-octahydro-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(C5C3)[NH+](CC6)C

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

InChI 1/C26H27NO3/c1-27-11-10-26-18-14-25(9-8-15-4-2-3-5-17(15)13-25)23(29)24(26)30-22-20(28)7-6-16(21(22)26)12-19(18)27/h2-7,18-19,24,28H,8-14H2,1H3/p+1/fC26H28NO3/h27H/q+1

InChI_3D 1S/C26H27NO3/c1-27-11-10-26-18-14-25(9-8-15-4-2-3-5-17(15)13-25)23(29)24(26)30-22-20(28)7-6-16(21(22)26)12-19(18)27/h2-7,18-19,24,28H,8-14H2,1H3/p+1/t18-,19-,24-,25-,26-/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,14,17,18,20,15,16,19,7,9,8,22,23,12,10,11,13,21,25,24,27,30,28,29/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s10;s6d11;;s7;s9;s8;s14;;;s18;s13;s19;s15s22;s10s18s21s22;s13s16s17s19;;s20s23s26;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s30;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;2.4466,-4.8922,0;2.342,-5.8867,0;3.5,-4.3301,0;2.5,-2.5981,0;4.1296,-7.9253,0;3.1511,-6.4745,0;4,-1.7321,0;4.9781,-3.672,0;6.8052,-4.8476,0;-.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;2.8511,-5.1861,0;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;2.7914,-6.8219,0;

Duplicates CHEMBL104159_s0_p7;CHEMBL318361_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104159_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104159_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104159_s0_p7.sdf

Formula	C₂₆H₂₈NO₃
MW	402.51
InChIKey	IIUUDIMDIVXVIV-HUSFSMQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	7
Number_Bonds	64
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.5676
PSA	50.97
MR	119.439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.07172
PM7_Total_Energy_ev	-4633.16598
PM7_Electronic_Energy_ev	-45047.06699
PM7_Dipole_Debye	17.08913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.358
PM7_LUMO_Energy_ev	-4.047
PM7_COSMO_Area_square_ang	375.82
PM7_COSMO_Volue_cubic_ang	477.71
PM7_Electron_Affinity_ev	4.047
PM7_Ionization_Energy_ev	11.358
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-7.7025
PM7_Electronigativity_ev	7.7025
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	8.114964608124744
OPENEYE_Name	(3~{R},4~{a}~{S},6~{S},7~{a}~{S},12~{b}~{R})-9-hydroxy-3-methyl-spiro[1,2,3,4,4~{a},5,7~{a},13-octahydro-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(C5C3)[NH+](CC6)C
Canonical_SMILES	Oc1ccc2c3c1O[C@H]1[C@]43CC[N@H+]([C@H](C2)[C@H]4C[C@@]2(C1=O)CCc1c(C2)cccc1)C
InChI	1/C26H27NO3/c1-27-11-10-26-18-14-25(9-8-15-4-2-3-5-17(15)13-25)23(29)24(26)30-22-20(28)7-6-16(21(22)26)12-19(18)27/h2-7,18-19,24,28H,8-14H2,1H3/p+1/fC26H28NO3/h27H/q+1
InChI_3D	1S/C26H27NO3/c1-27-11-10-26-18-14-25(9-8-15-4-2-3-5-17(15)13-25)23(29)24(26)30-22-20(28)7-6-16(21(22)26)12-19(18)27/h2-7,18-19,24,28H,8-14H2,1H3/p+1/t18-,19-,24-,25-,26-/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,14,17,18,20,15,16,19,7,9,8,22,23,12,10,11,13,21,25,24,27,30,28,29/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s10;s6d11;;s7;s9;s8;s14;;;s18;s13;s19;s15s22;s10s18s21s22;s13s16s17s19;;s20s23s26;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s30;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;2.4466,-4.8922,0;2.342,-5.8867,0;3.5,-4.3301,0;2.5,-2.5981,0;4.1296,-7.9253,0;3.1511,-6.4745,0;4,-1.7321,0;4.9781,-3.672,0;6.8052,-4.8476,0;-.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;2.8511,-5.1861,0;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;2.7914,-6.8219,0;
Duplicates	CHEMBL104159_s0_p7;CHEMBL318361_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104159_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104159_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104159_s0_p7.sdf