CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107670_p0 (8194)

Formula C₂₃H₂₆N₂O

MW 346.47

InChIKey YLTJLEXSNAEPFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.1898

PSA 39.26

MR 110.856

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.52786

PM7_Total_Energy_ev -3843.1366

PM7_Electronic_Energy_ev -34185.75595

PM7_Dipole_Debye 1.95396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.152

PM7_LUMO_Energy_ev 0.057

PM7_COSMO_Area_square_ang 363.33

PM7_COSMO_Volue_cubic_ang 432.82

PM7_Electron_Affinity_ev -0.057

PM7_Ionization_Energy_ev 8.152

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.0475

PM7_Electronigativity_ev 4.0475

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 1.9956457851138993

OPENEYE_Name 3-[(2~{S},4~{a}~{S},11~{a}~{R})-2-ethyl-3,4,5,6,11,11~{a}-hexahydro-1~{H}-pyrido[4,3-b]carbazol-4~{a}-yl]phenol

SMILES c1ccc2c(c1)c3c([nH]2)CC4(CCN(CC4C3)CC)c5cccc(c5)O

Canonical_SMILES CCN1CC[C@]2([C@H](C1)Cc1c(C2)[nH]c2c1cccc2)c1cccc(c1)O

InChI 1/C23H26N2O/c1-2-25-11-10-23(16-6-5-7-18(26)12-16)14-22-20(13-17(23)15-25)19-8-3-4-9-21(19)24-22/h3-9,12,17,24,26H,2,10-11,13-15H2,1H3

InChI_3D 1S/C23H26N2O/c1-2-25-11-10-23(16-6-5-7-18(26)12-16)14-22-20(13-17(23)15-25)19-8-3-4-9-21(19)24-22/h3-9,12,17,24,26H,2,10-11,13-15H2,1H3/t17-,23+/m0/s1

AuxInfo 1/0/N:22,23,1,2,3,5,7,4,6,17,18,8,15,16,19,10,20,13,9,11,12,14,21,24,25,26/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;s9;d6s9;d7s8;d11;s11;s14;;s17;;s15s19;s10s16s17s20;;s22;s12s14;s18s19s23;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s24;s26;/rC:6.9528,-1.0022,0;6.9498,.007,0;.8703,3.2525,0;6.0818,-1.5041,0;.8754,2.2524,0;6.0808,.5048,0;1.7398,3.757,0;2.6105,2.2563,0;5.2135,-1.0018,0;1.7411,1.7518,0;3.4762,-1.004,0;5.2154,.0036,0;2.6143,3.2614,0;3.4792,.0014,0;2.6102,-1.5042,0;2.6115,.5047,0;.8719,.5038,0;;.8754,-1.5086,0;1.7418,-1.0055,0;1.7424,.0018,0;-1.7234,-2.0188,0;-.8596,-1.5149,0;4.3407,.5126,0;.0042,-1.0111,0;3.4792,3.7633,0;7.3861,-1.2517,0;7.382,.2584,0;.4364,3.5009,0;6.0814,-2.0041,0;.443,2.0015,0;6.0796,1.0048,0;1.7372,4.2569,0;3.0434,2.006,0;2.9319,-1.8869,0;2.2894,-1.8877,0;2.2901,.8877,0;2.9333,.8874,0;.5504,.8867,0;1.1931,.887,0;-.4922,-.0882,0;-.1718,.4696,0;1.198,-1.8906,0;.5555,-1.8929,0;1.3086,-.7559,0;-1.4715,-2.4507,0;-1.9753,-1.5869,0;-2.1553,-2.2707,0;-1.1115,-1.083,0;-.6077,-1.9468,0;4.3386,1.0126,0;3.4781,4.2633,0;

Duplicates CHEMBL107670_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107670_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107670_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107670_p0.sdf

Formula	C₂₃H₂₆N₂O
MW	346.47
InChIKey	YLTJLEXSNAEPFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.1898
PSA	39.26
MR	110.856
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.52786
PM7_Total_Energy_ev	-3843.1366
PM7_Electronic_Energy_ev	-34185.75595
PM7_Dipole_Debye	1.95396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.152
PM7_LUMO_Energy_ev	0.057
PM7_COSMO_Area_square_ang	363.33
PM7_COSMO_Volue_cubic_ang	432.82
PM7_Electron_Affinity_ev	-0.057
PM7_Ionization_Energy_ev	8.152
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.0475
PM7_Electronigativity_ev	4.0475
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	1.9956457851138993
OPENEYE_Name	3-[(2~{S},4~{a}~{S},11~{a}~{R})-2-ethyl-3,4,5,6,11,11~{a}-hexahydro-1~{H}-pyrido[4,3-b]carbazol-4~{a}-yl]phenol
SMILES	c1ccc2c(c1)c3c([nH]2)CC4(CCN(CC4C3)CC)c5cccc(c5)O
Canonical_SMILES	CCN1CC[C@]2([C@H](C1)Cc1c(C2)[nH]c2c1cccc2)c1cccc(c1)O
InChI	1/C23H26N2O/c1-2-25-11-10-23(16-6-5-7-18(26)12-16)14-22-20(13-17(23)15-25)19-8-3-4-9-21(19)24-22/h3-9,12,17,24,26H,2,10-11,13-15H2,1H3
InChI_3D	1S/C23H26N2O/c1-2-25-11-10-23(16-6-5-7-18(26)12-16)14-22-20(13-17(23)15-25)19-8-3-4-9-21(19)24-22/h3-9,12,17,24,26H,2,10-11,13-15H2,1H3/t17-,23+/m0/s1
AuxInfo	1/0/N:22,23,1,2,3,5,7,4,6,17,18,8,15,16,19,10,20,13,9,11,12,14,21,24,25,26/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;s9;d6s9;d7s8;d11;s11;s14;;s17;;s15s19;s10s16s17s20;;s22;s12s14;s18s19s23;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s24;s26;/rC:6.9528,-1.0022,0;6.9498,.007,0;.8703,3.2525,0;6.0818,-1.5041,0;.8754,2.2524,0;6.0808,.5048,0;1.7398,3.757,0;2.6105,2.2563,0;5.2135,-1.0018,0;1.7411,1.7518,0;3.4762,-1.004,0;5.2154,.0036,0;2.6143,3.2614,0;3.4792,.0014,0;2.6102,-1.5042,0;2.6115,.5047,0;.8719,.5038,0;;.8754,-1.5086,0;1.7418,-1.0055,0;1.7424,.0018,0;-1.7234,-2.0188,0;-.8596,-1.5149,0;4.3407,.5126,0;.0042,-1.0111,0;3.4792,3.7633,0;7.3861,-1.2517,0;7.382,.2584,0;.4364,3.5009,0;6.0814,-2.0041,0;.443,2.0015,0;6.0796,1.0048,0;1.7372,4.2569,0;3.0434,2.006,0;2.9319,-1.8869,0;2.2894,-1.8877,0;2.2901,.8877,0;2.9333,.8874,0;.5504,.8867,0;1.1931,.887,0;-.4922,-.0882,0;-.1718,.4696,0;1.198,-1.8906,0;.5555,-1.8929,0;1.3086,-.7559,0;-1.4715,-2.4507,0;-1.9753,-1.5869,0;-2.1553,-2.2707,0;-1.1115,-1.083,0;-.6077,-1.9468,0;4.3386,1.0126,0;3.4781,4.2633,0;
Duplicates	CHEMBL107670_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107670_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107670_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107670_p0.sdf