CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13808_p7 (11603)

Formula C₁₉H₂₁N₂

MW 277.39

InChIKey FQQIIPAOSKSOJM-SCOBOHAKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.8296

PSA 9.37

MR 92.8927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.04837

PM7_Total_Energy_ev -2982.53686

PM7_Electronic_Energy_ev -23767.91272

PM7_Dipole_Debye 12.08691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.343

PM7_LUMO_Energy_ev -3.659

PM7_COSMO_Area_square_ang 310.22

PM7_COSMO_Volue_cubic_ang 359.29

PM7_Electron_Affinity_ev 3.659

PM7_Ionization_Energy_ev 11.343

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -7.501

PM7_Electronigativity_ev 7.501

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 7.322358276939094

OPENEYE_Name (2~{R})-5-benzyl-2-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium

SMILES c1ccc(cc1)Cn2c3ccccc3c4c2CC[NH+](C4)C

Canonical_SMILES C[N@@H+]1CCc2c(C1)c1ccccc1n2Cc1ccccc1

InChI 1/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3/p+1/fC19H21N2/h20H/q+1

InChI_3D 1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3/p+1

AuxInfo 1/1/N:18,1,3,4,2,5,7,8,6,9,16,17,19,15,12,10,11,13,14,21,20/E:(3,4)(7,8)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;s10;d7s8;d9s10;d11;s11;s14;s16;;s12;s13s14s19;s15s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;/rC:2.4611,5.1324,0;.3065,-.9587,0;3.3293,4.6361,0;1.5943,4.6337,0;;1.2916,-1.175,0;3.3306,3.6309,0;1.5956,3.6285,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;2.4638,3.122,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;6.3537,-1.2451,0;2.4652,2.122,0;2.4666,1.122,0;4.6229,-.9863,0;2.4604,5.6324,0;-.0302,-1.3284,0;3.7616,4.8873,0;1.1613,4.8837,0;-.4884,.107,0;1.4445,-1.651,0;3.7647,3.3828,0;1.1622,3.3792,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;6.2797,-1.7396,0;6.4276,-.7506,0;6.8482,-1.319,0;2.9652,2.1227,0;1.9652,2.1213,0;4.6355,-1.4861,0;

Duplicates DB13808_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13808_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13808_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13808_p7.sdf

Formula	C₁₉H₂₁N₂
MW	277.39
InChIKey	FQQIIPAOSKSOJM-SCOBOHAKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.8296
PSA	9.37
MR	92.8927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.04837
PM7_Total_Energy_ev	-2982.53686
PM7_Electronic_Energy_ev	-23767.91272
PM7_Dipole_Debye	12.08691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.343
PM7_LUMO_Energy_ev	-3.659
PM7_COSMO_Area_square_ang	310.22
PM7_COSMO_Volue_cubic_ang	359.29
PM7_Electron_Affinity_ev	3.659
PM7_Ionization_Energy_ev	11.343
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-7.501
PM7_Electronigativity_ev	7.501
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	7.322358276939094
OPENEYE_Name	(2~{R})-5-benzyl-2-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium
SMILES	c1ccc(cc1)Cn2c3ccccc3c4c2CC[NH+](C4)C
Canonical_SMILES	C[N@@H+]1CCc2c(C1)c1ccccc1n2Cc1ccccc1
InChI	1/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3/p+1/fC19H21N2/h20H/q+1
InChI_3D	1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3/p+1
AuxInfo	1/1/N:18,1,3,4,2,5,7,8,6,9,16,17,19,15,12,10,11,13,14,21,20/E:(3,4)(7,8)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;s10;d7s8;d9s10;d11;s11;s14;s16;;s12;s13s14s19;s15s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;/rC:2.4611,5.1324,0;.3065,-.9587,0;3.3293,4.6361,0;1.5943,4.6337,0;;1.2916,-1.175,0;3.3306,3.6309,0;1.5956,3.6285,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;2.4638,3.122,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;6.3537,-1.2451,0;2.4652,2.122,0;2.4666,1.122,0;4.6229,-.9863,0;2.4604,5.6324,0;-.0302,-1.3284,0;3.7616,4.8873,0;1.1613,4.8837,0;-.4884,.107,0;1.4445,-1.651,0;3.7647,3.3828,0;1.1622,3.3792,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;6.2797,-1.7396,0;6.4276,-.7506,0;6.8482,-1.319,0;2.9652,2.1227,0;1.9652,2.1213,0;4.6355,-1.4861,0;
Duplicates	DB13808_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13808_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13808_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13808_p7.sdf