CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104911_p0 (5104)

Formula C₂₄H₂₉NO

MW 347.5

InChIKey UPMOVJBGNREKJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.3926

PSA 23.47

MR 110.918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.467

PM7_Total_Energy_ev -3820.95362

PM7_Electronic_Energy_ev -34779.65695

PM7_Dipole_Debye 1.17045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev 0.325

PM7_COSMO_Area_square_ang 365.29

PM7_COSMO_Volue_cubic_ang 441.94

PM7_Electron_Affinity_ev -0.325

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -4.179

PM7_Electronigativity_ev 4.179

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 1.9387256882770871

OPENEYE_Name (1~{S},3~{S},6~{S},8~{S})-6-isopropyl-3-azapentacyclo[11.8.1.0^{3,8}.0^{9,22}.0^{16,21}]docosa-9,11,13(22),16,18,20-hexaen-6-ol

SMILES c1ccc2c(c1)CCc3cccc4c3C2CN5C4CC(CC5)(C(C)C)O

Canonical_SMILES CC([C@]1(O)CCN2[C@@H](C1)c1cccc3c1[C@@H](C2)c1ccccc1CC3)C

InChI 1/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3

InChI_3D 1S/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3/t21-,22-,24-/m0/s1

AuxInfo 1/0/N:22,23,1,2,3,4,6,5,7,13,14,15,17,16,18,24,8,9,10,11,19,20,12,21,25,26/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s6;d5s8;d7;d9s11;s8;s9s13;;;s15;;s10s12s18;s11s16;s15s16;;;s21s22s23;s17s18s20;s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s26;/rC:;-.5,-.866,0;4.1228,-3.8254,0;1,0,0;0,-1.7321,0;4.0481,-2.8282,0;3.2966,-4.3888,0;1.5,-.866,0;3.1472,-2.3944,0;1,-1.7321,0;2.3956,-3.9549,0;2.3209,-2.9577,0;2.4888,-.717,0;3.2219,-1.3972,0;.3443,-5.9731,0;2.0329,-5.5877,0;.1218,-4.9982,0;.6323,-3.3431,0;1.3653,-2.6629,0;1.8104,-4.6128,0;1.2998,-6.2679,0;2.091,-8.1217,0;3.492,-7.9283,0;2.6948,-7.3245,0;.8548,-4.318,0;.5015,-7.8252,0;-.25,.433,0;-1,-.866,0;4.5733,-4.0424,0;1.25,.433,0;-.25,-2.1651,0;4.4612,-2.5466,0;3.334,-4.8874,0;2.3062,-.2515,0;2.902,-.4353,0;3.4719,-.9641,0;3.6997,-1.5445,0;.2821,-6.4692,0;-.1551,-5.998,0;2.4936,-5.3935,0;2.3042,-6.0077,0;-.339,-5.1924,0;-.1495,-4.5782,0;.1715,-3.5373,0;.361,-2.9231,0;1.7054,-2.2964,0;1.6991,-4.1253,0;2.4896,-8.4236,0;1.6925,-7.8198,0;1.7891,-8.5202,0;3.7939,-7.5298,0;3.1901,-8.3269,0;3.8905,-8.2302,0;2.9967,-6.926,0;.0021,-7.8501,0;

Duplicates CHEMBL104911_p0;CHEMBL320656_p0;CHEMBL2106235_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104911_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104911_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104911_p0.sdf

Formula	C₂₄H₂₉NO
MW	347.5
InChIKey	UPMOVJBGNREKJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.3926
PSA	23.47
MR	110.918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.467
PM7_Total_Energy_ev	-3820.95362
PM7_Electronic_Energy_ev	-34779.65695
PM7_Dipole_Debye	1.17045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	0.325
PM7_COSMO_Area_square_ang	365.29
PM7_COSMO_Volue_cubic_ang	441.94
PM7_Electron_Affinity_ev	-0.325
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-4.179
PM7_Electronigativity_ev	4.179
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	1.9387256882770871
OPENEYE_Name	(1~{S},3~{S},6~{S},8~{S})-6-isopropyl-3-azapentacyclo[11.8.1.0^{3,8}.0^{9,22}.0^{16,21}]docosa-9,11,13(22),16,18,20-hexaen-6-ol
SMILES	c1ccc2c(c1)CCc3cccc4c3C2CN5C4CC(CC5)(C(C)C)O
Canonical_SMILES	CC([C@]1(O)CCN2[C@@H](C1)c1cccc3c1[C@@H](C2)c1ccccc1CC3)C
InChI	1/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3
InChI_3D	1S/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3/t21-,22-,24-/m0/s1
AuxInfo	1/0/N:22,23,1,2,3,4,6,5,7,13,14,15,17,16,18,24,8,9,10,11,19,20,12,21,25,26/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s6;d5s8;d7;d9s11;s8;s9s13;;;s15;;s10s12s18;s11s16;s15s16;;;s21s22s23;s17s18s20;s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s26;/rC:;-.5,-.866,0;4.1228,-3.8254,0;1,0,0;0,-1.7321,0;4.0481,-2.8282,0;3.2966,-4.3888,0;1.5,-.866,0;3.1472,-2.3944,0;1,-1.7321,0;2.3956,-3.9549,0;2.3209,-2.9577,0;2.4888,-.717,0;3.2219,-1.3972,0;.3443,-5.9731,0;2.0329,-5.5877,0;.1218,-4.9982,0;.6323,-3.3431,0;1.3653,-2.6629,0;1.8104,-4.6128,0;1.2998,-6.2679,0;2.091,-8.1217,0;3.492,-7.9283,0;2.6948,-7.3245,0;.8548,-4.318,0;.5015,-7.8252,0;-.25,.433,0;-1,-.866,0;4.5733,-4.0424,0;1.25,.433,0;-.25,-2.1651,0;4.4612,-2.5466,0;3.334,-4.8874,0;2.3062,-.2515,0;2.902,-.4353,0;3.4719,-.9641,0;3.6997,-1.5445,0;.2821,-6.4692,0;-.1551,-5.998,0;2.4936,-5.3935,0;2.3042,-6.0077,0;-.339,-5.1924,0;-.1495,-4.5782,0;.1715,-3.5373,0;.361,-2.9231,0;1.7054,-2.2964,0;1.6991,-4.1253,0;2.4896,-8.4236,0;1.6925,-7.8198,0;1.7891,-8.5202,0;3.7939,-7.5298,0;3.1901,-8.3269,0;3.8905,-8.2302,0;2.9967,-6.926,0;.0021,-7.8501,0;
Duplicates	CHEMBL104911_p0;CHEMBL320656_p0;CHEMBL2106235_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104911_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104911_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104911_p0.sdf