CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101768 (1903)

Formula C₁₈H₁₇N₂O

MW 277.35

InChIKey JPJCTJABODHFLU-QGRWDELQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.6212

PSA 39.9

MR 88.8567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.70899

PM7_Total_Energy_ev -3101.33631

PM7_Electronic_Energy_ev -22995.7679

PM7_Dipole_Debye 9.77914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.033

PM7_LUMO_Energy_ev -5.03

PM7_COSMO_Area_square_ang 297.03

PM7_COSMO_Volue_cubic_ang 332.51

PM7_Electron_Affinity_ev 5.03

PM7_Ionization_Energy_ev 11.033

PM7_Energy_Gap_ev 6.003

PM7_Global_Hardness_ev 3.0015

PM7_Global_Softness_ev 0.33316674995835416

PM7_Chemical_Potential_ev -8.0315

PM7_Electronigativity_ev 8.0315

PM7_Back_Donation_Energy_ev -0.750375

PM7_Electrophilicity_ev 10.745459312010661

OPENEYE_Name 2,5,11-trimethyl-6~{H}-pyrido[3,4-h]carbazol-2-ium-7-ol

SMILES c1cc2c3c(c4c[n+](ccc4c(c3[nH]c2c(c1)O)C)C)C

Canonical_SMILES C[n+]1ccc2c(c1)c(C)c1c(c2C)[nH]c2c1cccc2O

InChI 1/C18H16N2O/c1-10-14-9-20(3)8-7-12(14)11(2)17-16(10)13-5-4-6-15(21)18(13)19-17/h4-9,21H,1-3H3/p+1/fC18H17N2O/h19H/q+1

InChI_3D 1S/C18H16N2O/c1-10-14-9-20(3)8-7-12(14)11(2)17-16(10)13-5-4-6-15(21)18(13)19-17/h4-9,21H,1-3H3/p+1

AuxInfo 1/5/N:17,16,18,1,2,3,4,5,6,12,11,8,7,9,15,10,14,13,19,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;s4;s6d8;s7;s8;s9d10;d7;s10d11;d3s13;s11;s12;;s13s14;s5d6s18;s15;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;/rC:6.9528,-1.0022,0;6.0818,-1.5041,0;6.9498,.007,0;.8719,.5038,0;;.8754,-1.5086,0;5.2135,-1.0018,0;1.7424,.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;2.6115,.5047,0;2.6102,-1.5042,0;5.2154,.0036,0;3.4792,.0014,0;6.0808,.5048,0;2.6124,2.2547,0;2.6114,-2.5042,0;-.8596,-1.5149,0;4.3407,.5126,0;.0042,-1.0111,0;6.0784,1.5048,0;7.3861,-1.2517,0;6.0814,-2.0041,0;7.382,.2584,0;.8717,1.0038,0;-.4336,.249,0;.8772,-2.0086,0;2.1124,2.255,0;3.1124,2.2544,0;2.6127,2.7547,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;-.6077,-1.9468,0;-1.1115,-1.083,0;-1.2915,-1.7669,0;4.3386,1.0126,0;5.6448,1.7538,0;

Duplicates CHEMBL101768

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101768.sdf

Formula	C₁₈H₁₇N₂O
MW	277.35
InChIKey	JPJCTJABODHFLU-QGRWDELQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.6212
PSA	39.9
MR	88.8567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.70899
PM7_Total_Energy_ev	-3101.33631
PM7_Electronic_Energy_ev	-22995.7679
PM7_Dipole_Debye	9.77914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.033
PM7_LUMO_Energy_ev	-5.03
PM7_COSMO_Area_square_ang	297.03
PM7_COSMO_Volue_cubic_ang	332.51
PM7_Electron_Affinity_ev	5.03
PM7_Ionization_Energy_ev	11.033
PM7_Energy_Gap_ev	6.003
PM7_Global_Hardness_ev	3.0015
PM7_Global_Softness_ev	0.33316674995835416
PM7_Chemical_Potential_ev	-8.0315
PM7_Electronigativity_ev	8.0315
PM7_Back_Donation_Energy_ev	-0.750375
PM7_Electrophilicity_ev	10.745459312010661
OPENEYE_Name	2,5,11-trimethyl-6~{H}-pyrido[3,4-h]carbazol-2-ium-7-ol
SMILES	c1cc2c3c(c4c[n+](ccc4c(c3[nH]c2c(c1)O)C)C)C
Canonical_SMILES	C[n+]1ccc2c(c1)c(C)c1c(c2C)[nH]c2c1cccc2O
InChI	1/C18H16N2O/c1-10-14-9-20(3)8-7-12(14)11(2)17-16(10)13-5-4-6-15(21)18(13)19-17/h4-9,21H,1-3H3/p+1/fC18H17N2O/h19H/q+1
InChI_3D	1S/C18H16N2O/c1-10-14-9-20(3)8-7-12(14)11(2)17-16(10)13-5-4-6-15(21)18(13)19-17/h4-9,21H,1-3H3/p+1
AuxInfo	1/5/N:17,16,18,1,2,3,4,5,6,12,11,8,7,9,15,10,14,13,19,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;s4;s6d8;s7;s8;s9d10;d7;s10d11;d3s13;s11;s12;;s13s14;s5d6s18;s15;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;/rC:6.9528,-1.0022,0;6.0818,-1.5041,0;6.9498,.007,0;.8719,.5038,0;;.8754,-1.5086,0;5.2135,-1.0018,0;1.7424,.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;2.6115,.5047,0;2.6102,-1.5042,0;5.2154,.0036,0;3.4792,.0014,0;6.0808,.5048,0;2.6124,2.2547,0;2.6114,-2.5042,0;-.8596,-1.5149,0;4.3407,.5126,0;.0042,-1.0111,0;6.0784,1.5048,0;7.3861,-1.2517,0;6.0814,-2.0041,0;7.382,.2584,0;.8717,1.0038,0;-.4336,.249,0;.8772,-2.0086,0;2.1124,2.255,0;3.1124,2.2544,0;2.6127,2.7547,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;-.6077,-1.9468,0;-1.1115,-1.083,0;-1.2915,-1.7669,0;4.3386,1.0126,0;5.6448,1.7538,0;
Duplicates	CHEMBL101768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101768.sdf