CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17026 (13268)

Formula C₁₇H₁₄N₂

MW 246.31

InChIKey CTSPAMFJBXKSOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.4861

PSA 28.68

MR 81.0377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.72659

PM7_Total_Energy_ev -2648.82537

PM7_Electronic_Energy_ev -18788.44273

PM7_Dipole_Debye 3.76193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.036

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 267.56

PM7_COSMO_Volue_cubic_ang 298.52

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.036

PM7_Energy_Gap_ev 6.935

PM7_Global_Hardness_ev 3.4675

PM7_Global_Softness_ev 0.2883922134102379

PM7_Chemical_Potential_ev -4.5685

PM7_Electronigativity_ev 4.5685

PM7_Back_Donation_Energy_ev -0.866875

PM7_Electrophilicity_ev 3.009544664744052

OPENEYE_Name 5,11-dimethyl-6~{H}-pyrido[4,3-b]carbazole

SMILES c1ccc2c(c1)c3c(c4cnccc4c(c3[nH]2)C)C

Canonical_SMILES Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C

InChI 1/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3

InChI_3D 1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3

AuxInfo 1/0/N:17,16,1,2,3,4,5,6,7,13,12,9,8,10,14,11,15,18,19/rA:33nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5;s7d9;s8;s9;s10d11;d4s8;s11d12;s12;s13;s6d7;s14s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s19;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;.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;2.612,1.5047,0;2.6114,-2.5042,0;.0042,-1.0111,0;4.3407,.5126,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;.8717,1.0038,0;-.4336,.249,0;.8772,-2.0086,0;2.112,1.505,0;3.112,1.5044,0;2.6123,2.0047,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;4.3386,1.0126,0;

Duplicates DB17026

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17026.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17026.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17026.sdf

Formula	C₁₇H₁₄N₂
MW	246.31
InChIKey	CTSPAMFJBXKSOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.4861
PSA	28.68
MR	81.0377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.72659
PM7_Total_Energy_ev	-2648.82537
PM7_Electronic_Energy_ev	-18788.44273
PM7_Dipole_Debye	3.76193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.036
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	267.56
PM7_COSMO_Volue_cubic_ang	298.52
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.036
PM7_Energy_Gap_ev	6.935
PM7_Global_Hardness_ev	3.4675
PM7_Global_Softness_ev	0.2883922134102379
PM7_Chemical_Potential_ev	-4.5685
PM7_Electronigativity_ev	4.5685
PM7_Back_Donation_Energy_ev	-0.866875
PM7_Electrophilicity_ev	3.009544664744052
OPENEYE_Name	5,11-dimethyl-6~{H}-pyrido[4,3-b]carbazole
SMILES	c1ccc2c(c1)c3c(c4cnccc4c(c3[nH]2)C)C
Canonical_SMILES	Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C
InChI	1/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3
InChI_3D	1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3
AuxInfo	1/0/N:17,16,1,2,3,4,5,6,7,13,12,9,8,10,14,11,15,18,19/rA:33nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5;s7d9;s8;s9;s10d11;d4s8;s11d12;s12;s13;s6d7;s14s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s19;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;.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;2.612,1.5047,0;2.6114,-2.5042,0;.0042,-1.0111,0;4.3407,.5126,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;.8717,1.0038,0;-.4336,.249,0;.8772,-2.0086,0;2.112,1.505,0;3.112,1.5044,0;2.6123,2.0047,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;4.3386,1.0126,0;
Duplicates	DB17026
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17026.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17026.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17026.sdf