CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104159_s0_p0 (4298)

Formula C₂₆H₂₇NO₃

MW 401.5

InChIKey IIUUDIMDIVXVIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 7

Number_Bonds 63

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.3534

PSA 49.77

MR 118.476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.18897

PM7_Total_Energy_ev -4626.09152

PM7_Electronic_Energy_ev -44551.24064

PM7_Dipole_Debye 4.27676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 373.27

PM7_COSMO_Volue_cubic_ang 472.78

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.2851567074634027

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

SMILES c1ccc2c(c1)CCC3(C2)C(=O)C4C56c7c(ccc(c7O4)O)CC(C5C3)N(CC6)C

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

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

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/t18-,19-,24-,25-,26-/m1/s1

AuxInfo 1/0/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/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9681,-8.2149,0;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;3.4654,-8.2672,0;2.4709,-8.1627,0;2.9159,-8.7122,0;6.8575,-4.3503,0;

Duplicates CHEMBL104159_s0_p0;CHEMBL318361_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104159_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104159_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104159_s0_p0.sdf

Formula	C₂₆H₂₇NO₃
MW	401.5
InChIKey	IIUUDIMDIVXVIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	7
Number_Bonds	63
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.3534
PSA	49.77
MR	118.476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.18897
PM7_Total_Energy_ev	-4626.09152
PM7_Electronic_Energy_ev	-44551.24064
PM7_Dipole_Debye	4.27676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	373.27
PM7_COSMO_Volue_cubic_ang	472.78
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.2851567074634027
OPENEYE_Name	(3~{R},4~{a}~{S},6~{S},7~{a}~{S},12~{b}~{R})-9-hydroxy-3-methyl-spiro[2,4,4~{a},5,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-tetralin]-7-one
SMILES	c1ccc2c(c1)CCC3(C2)C(=O)C4C56c7c(ccc(c7O4)O)CC(C5C3)N(CC6)C
Canonical_SMILES	CN1CC[C@@]23[C@H]4[C@H]1Cc1c2c(O[C@@H]3C(=O)[C@]2(C4)CCc3c(C2)cccc3)c(cc1)O
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
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/t18-,19-,24-,25-,26-/m1/s1
AuxInfo	1/0/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/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9681,-8.2149,0;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;3.4654,-8.2672,0;2.4709,-8.1627,0;2.9159,-8.7122,0;6.8575,-4.3503,0;
Duplicates	CHEMBL104159_s0_p0;CHEMBL318361_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104159_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104159_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104159_s0_p0.sdf