CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13808_p0 (11602)

Formula C₁₉H₂₀N₂

MW 276.38

InChIKey FQQIIPAOSKSOJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.6154

PSA 8.17

MR 91.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.19065

PM7_Total_Energy_ev -2975.02713

PM7_Electronic_Energy_ev -23331.82101

PM7_Dipole_Debye 2.955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.961

PM7_LUMO_Energy_ev 0.001

PM7_COSMO_Area_square_ang 308.33

PM7_COSMO_Volue_cubic_ang 355.63

PM7_Electron_Affinity_ev -0.001

PM7_Ionization_Energy_ev 7.961

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -3.98

PM7_Electronigativity_ev 3.98

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 1.9895001255965838

OPENEYE_Name (2~{R})-5-benzyl-2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indole

SMILES c1ccc(cc1)Cn2c3ccccc3c4c2CCN(C4)C

Canonical_SMILES CN1CCc2c(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

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

AuxInfo 1/0/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)/rA:41cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/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;/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;5.2851,-1.7356,0;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;5.6598,-1.4045,0;4.9105,-2.0667,0;5.6163,-2.1102,0;2.9652,2.1227,0;1.9652,2.1213,0;

Duplicates DB13808_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13808_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13808_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13808_p0.sdf

Formula	C₁₉H₂₀N₂
MW	276.38
InChIKey	FQQIIPAOSKSOJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.6154
PSA	8.17
MR	91.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.19065
PM7_Total_Energy_ev	-2975.02713
PM7_Electronic_Energy_ev	-23331.82101
PM7_Dipole_Debye	2.955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.961
PM7_LUMO_Energy_ev	0.001
PM7_COSMO_Area_square_ang	308.33
PM7_COSMO_Volue_cubic_ang	355.63
PM7_Electron_Affinity_ev	-0.001
PM7_Ionization_Energy_ev	7.961
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-3.98
PM7_Electronigativity_ev	3.98
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	1.9895001255965838
OPENEYE_Name	(2~{R})-5-benzyl-2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indole
SMILES	c1ccc(cc1)Cn2c3ccccc3c4c2CCN(C4)C
Canonical_SMILES	CN1CCc2c(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
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
AuxInfo	1/0/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)/rA:41cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/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;/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;5.2851,-1.7356,0;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;5.6598,-1.4045,0;4.9105,-2.0667,0;5.6163,-2.1102,0;2.9652,2.1227,0;1.9652,2.1213,0;
Duplicates	DB13808_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13808_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13808_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13808_p0.sdf