CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11725_p0 (9428)

Formula C₂₁H₂₅N₃

MW 319.45

InChIKey JNODQFNWMXFMEV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.8216

PSA 21.06

MR 104.464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.98064

PM7_Total_Energy_ev -3475.0664

PM7_Electronic_Energy_ev -29689.56617

PM7_Dipole_Debye 2.73488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.889

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 348.75

PM7_COSMO_Volue_cubic_ang 415.98

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 7.889

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -3.928

PM7_Electronigativity_ev 3.928

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 1.9476374652865438

OPENEYE_Name (2~{R})-2,8-dimethyl-5-[2-(6-methyl-3-pyridyl)ethyl]-3,4-dihydro-1~{H}-pyrido[4,3-b]indole

SMILES c1cc2c(cc1C)c3c(n2CCc4ccc(nc4)C)CCN(C3)C

Canonical_SMILES CN1CCc2c(C1)c1cc(C)ccc1n2CCc1ccc(nc1)C

InChI 1/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3

InChI_3D 1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3

AuxInfo 1/0/N:17,18,19,1,4,2,3,20,15,16,21,5,6,14,9,13,10,7,8,11,12,22,24,23/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s7;s1d5;s2d6;s3d7;d8;s4;s8;s12;s15;s9;s13;;s10;s20;s6d13;s11s12s21;s14s16s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;1.5965,4.6221,0;.6786,.7423,0;1.5907,5.6221,0;1.2916,-1.175,0;3.3316,4.6271,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;2.4625,4.122,0;1.6566,.5296,0;3.2835,.528,0;2.4598,6.1272,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;-.3669,-1.698,0;2.454,7.1271,0;5.2851,-1.7356,0;2.4638,3.122,0;2.4652,2.122,0;3.3347,5.6322,0;2.4666,1.122,0;4.6229,-.9863,0;-.4884,.107,0;1.1641,4.3709,0;.527,1.2188,0;1.1566,5.8702,0;1.4445,-1.651,0;3.7646,4.377,0;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;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;1.9541,7.1242,0;2.954,7.13,0;2.4512,7.6271,0;5.6598,-1.4045,0;4.9105,-2.0667,0;5.6163,-2.1102,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;

Duplicates DB11725_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11725_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11725_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11725_p0.sdf

Formula	C₂₁H₂₅N₃
MW	319.45
InChIKey	JNODQFNWMXFMEV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.8216
PSA	21.06
MR	104.464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.98064
PM7_Total_Energy_ev	-3475.0664
PM7_Electronic_Energy_ev	-29689.56617
PM7_Dipole_Debye	2.73488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.889
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	348.75
PM7_COSMO_Volue_cubic_ang	415.98
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	7.889
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-3.928
PM7_Electronigativity_ev	3.928
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	1.9476374652865438
OPENEYE_Name	(2~{R})-2,8-dimethyl-5-[2-(6-methyl-3-pyridyl)ethyl]-3,4-dihydro-1~{H}-pyrido[4,3-b]indole
SMILES	c1cc2c(cc1C)c3c(n2CCc4ccc(nc4)C)CCN(C3)C
Canonical_SMILES	CN1CCc2c(C1)c1cc(C)ccc1n2CCc1ccc(nc1)C
InChI	1/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3
InChI_3D	1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3
AuxInfo	1/0/N:17,18,19,1,4,2,3,20,15,16,21,5,6,14,9,13,10,7,8,11,12,22,24,23/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s7;s1d5;s2d6;s3d7;d8;s4;s8;s12;s15;s9;s13;;s10;s20;s6d13;s11s12s21;s14s16s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;1.5965,4.6221,0;.6786,.7423,0;1.5907,5.6221,0;1.2916,-1.175,0;3.3316,4.6271,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;2.4625,4.122,0;1.6566,.5296,0;3.2835,.528,0;2.4598,6.1272,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;-.3669,-1.698,0;2.454,7.1271,0;5.2851,-1.7356,0;2.4638,3.122,0;2.4652,2.122,0;3.3347,5.6322,0;2.4666,1.122,0;4.6229,-.9863,0;-.4884,.107,0;1.1641,4.3709,0;.527,1.2188,0;1.1566,5.8702,0;1.4445,-1.651,0;3.7646,4.377,0;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;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;1.9541,7.1242,0;2.954,7.13,0;2.4512,7.6271,0;5.6598,-1.4045,0;4.9105,-2.0667,0;5.6163,-2.1102,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;
Duplicates	DB11725_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11725_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11725_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11725_p0.sdf