CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107670_p7 (8195)

Formula C₂₃H₂₇N₂O

MW 347.48

InChIKey YLTJLEXSNAEPFO-REBRGJKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.404

PSA 40.46

MR 111.818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.80118

PM7_Total_Energy_ev -3850.58355

PM7_Electronic_Energy_ev -34679.20708

PM7_Dipole_Debye 15.0795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev -3.57

PM7_COSMO_Area_square_ang 361.29

PM7_COSMO_Volue_cubic_ang 434.03

PM7_Electron_Affinity_ev 3.57

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 6.95

PM7_Global_Hardness_ev 3.475

PM7_Global_Softness_ev 0.28776978417266186

PM7_Chemical_Potential_ev -7.045

PM7_Electronigativity_ev 7.045

PM7_Back_Donation_Energy_ev -0.86875

PM7_Electrophilicity_ev 7.141298561151079

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

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

Canonical_SMILES CC[N@H+]1CC[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/p+1/fC23H27N2O/h25H/q+1

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/p+1/t17-,23+/m0/s1

AuxInfo 1/1/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/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-.6713,-2.8936,0;-.3335,-1.9523,0;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;-.2007,-3.0624,0;-.8402,-3.3642,0;-1.1419,-2.7247,0;-.8042,-1.7835,0;.1371,-2.1212,0;4.3386,1.0126,0;3.4781,4.2633,0;-.4886,-.9264,0;

Duplicates CHEMBL107670_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107670_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107670_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107670_p7.sdf

Formula	C₂₃H₂₇N₂O
MW	347.48
InChIKey	YLTJLEXSNAEPFO-REBRGJKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.404
PSA	40.46
MR	111.818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.80118
PM7_Total_Energy_ev	-3850.58355
PM7_Electronic_Energy_ev	-34679.20708
PM7_Dipole_Debye	15.0795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	-3.57
PM7_COSMO_Area_square_ang	361.29
PM7_COSMO_Volue_cubic_ang	434.03
PM7_Electron_Affinity_ev	3.57
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	6.95
PM7_Global_Hardness_ev	3.475
PM7_Global_Softness_ev	0.28776978417266186
PM7_Chemical_Potential_ev	-7.045
PM7_Electronigativity_ev	7.045
PM7_Back_Donation_Energy_ev	-0.86875
PM7_Electrophilicity_ev	7.141298561151079
OPENEYE_Name	3-[(2~{S},4~{a}~{S},11~{a}~{R})-2-ethyl-1,2,3,4,5,6,11,11~{a}-octahydropyrido[4,3-b]carbazol-2-ium-4~{a}-yl]phenol
SMILES	c1ccc2c(c1)c3c([nH]2)CC4(CC[NH+](CC4C3)CC)c5cccc(c5)O
Canonical_SMILES	CC[N@H+]1CC[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/p+1/fC23H27N2O/h25H/q+1
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/p+1/t17-,23+/m0/s1
AuxInfo	1/1/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/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-.6713,-2.8936,0;-.3335,-1.9523,0;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;-.2007,-3.0624,0;-.8402,-3.3642,0;-1.1419,-2.7247,0;-.8042,-1.7835,0;.1371,-2.1212,0;4.3386,1.0126,0;3.4781,4.2633,0;-.4886,-.9264,0;
Duplicates	CHEMBL107670_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107670_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107670_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107670_p7.sdf