CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104179_s0_p0 (4322)

Formula C₂₆H₂₇NO₄

MW 417.5

InChIKey XNYCDEFYMIFVLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 7

Number_Bonds 64

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.4683

PSA 70

MR 119.676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.49589

PM7_Total_Energy_ev -4922.73673

PM7_Electronic_Energy_ev -47642.86074

PM7_Dipole_Debye 7.08408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 382.08

PM7_COSMO_Volue_cubic_ang 482.68

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.395

PM7_Electronigativity_ev 4.395

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.2735434322033896

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

SMILES c1ccc2c(c1)CCC3(C2)C(=O)C4C56c7c(ccc(c7O4)O)CC(C5(C3)O)N(CC6)C

Canonical_SMILES CN1CC[C@@]23[C@]4([C@@H]1Cc1c2c(O[C@H]3C(=O)[C@@]2(C4)CCc3c(C2)cccc3)c(cc1)O)O

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

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/t19-,23-,24-,25+,26-/m0/s1

AuxInfo 1/0/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/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9681,-8.2149,0;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;3.4654,-8.2672,0;2.4709,-8.1627,0;2.9159,-8.7122,0;6.8575,-4.3503,0;3.0079,-3.6943,0;

Duplicates CHEMBL104179_s0_p0;CHEMBL318598_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104179_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104179_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104179_s0_p0.sdf

Formula	C₂₆H₂₇NO₄
MW	417.5
InChIKey	XNYCDEFYMIFVLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	7
Number_Bonds	64
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.4683
PSA	70
MR	119.676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.49589
PM7_Total_Energy_ev	-4922.73673
PM7_Electronic_Energy_ev	-47642.86074
PM7_Dipole_Debye	7.08408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	382.08
PM7_COSMO_Volue_cubic_ang	482.68
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.395
PM7_Electronigativity_ev	4.395
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.2735434322033896
OPENEYE_Name	(3~{S},4~{S},4~{a}~{R},6~{S},7~{a}~{R},12~{b}~{R})-4~{a},9-dihydroxy-3-methyl-spiro[1,2,4,5,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-tetralin]-7-one
SMILES	c1ccc2c(c1)CCC3(C2)C(=O)C4C56c7c(ccc(c7O4)O)CC(C5(C3)O)N(CC6)C
Canonical_SMILES	CN1CC[C@@]23[C@]4([C@@H]1Cc1c2c(O[C@H]3C(=O)[C@@]2(C4)CCc3c(C2)cccc3)c(cc1)O)O
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
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/t19-,23-,24-,25+,26-/m0/s1
AuxInfo	1/0/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/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9681,-8.2149,0;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;3.4654,-8.2672,0;2.4709,-8.1627,0;2.9159,-8.7122,0;6.8575,-4.3503,0;3.0079,-3.6943,0;
Duplicates	CHEMBL104179_s0_p0;CHEMBL318598_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104179_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104179_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104179_s0_p0.sdf