CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11725_p7 (9429)

Formula C₂₁H₂₆N₃

MW 320.46

InChIKey JNODQFNWMXFMEV-ZDMDZRNENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.0358

PSA 22.26

MR 105.427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.2241

PM7_Total_Energy_ev -3482.52365

PM7_Electronic_Energy_ev -30051.86073

PM7_Dipole_Debye 17.99384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.149

PM7_LUMO_Energy_ev -3.672

PM7_COSMO_Area_square_ang 351.49

PM7_COSMO_Volue_cubic_ang 419.96

PM7_Electron_Affinity_ev 3.672

PM7_Ionization_Energy_ev 11.149

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -7.4105

PM7_Electronigativity_ev 7.4105

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 7.344591447104453

OPENEYE_Name (2~{R})-2,8-dimethyl-5-[2-(6-methyl-3-pyridyl)ethyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium

SMILES c1cc2c(cc1C)c3c(n2CCc4ccc(nc4)C)CC[NH+](C3)C

Canonical_SMILES Cc1ccc(cn1)CCn1c2CC[N@H+](Cc2c2c1ccc(c2)C)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/p+1/fC21H26N3/h23H/q+1

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/p+1

AuxInfo 1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;6.3537,-1.2451,0;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;6.2797,-1.7396,0;6.4276,-.7506,0;6.8482,-1.319,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;4.6355,-1.4861,0;

Duplicates DB11725_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11725_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11725_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11725_p7.sdf

Formula	C₂₁H₂₆N₃
MW	320.46
InChIKey	JNODQFNWMXFMEV-ZDMDZRNENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.0358
PSA	22.26
MR	105.427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.2241
PM7_Total_Energy_ev	-3482.52365
PM7_Electronic_Energy_ev	-30051.86073
PM7_Dipole_Debye	17.99384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.149
PM7_LUMO_Energy_ev	-3.672
PM7_COSMO_Area_square_ang	351.49
PM7_COSMO_Volue_cubic_ang	419.96
PM7_Electron_Affinity_ev	3.672
PM7_Ionization_Energy_ev	11.149
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-7.4105
PM7_Electronigativity_ev	7.4105
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	7.344591447104453
OPENEYE_Name	(2~{R})-2,8-dimethyl-5-[2-(6-methyl-3-pyridyl)ethyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium
SMILES	c1cc2c(cc1C)c3c(n2CCc4ccc(nc4)C)CC[NH+](C3)C
Canonical_SMILES	Cc1ccc(cn1)CCn1c2CC[N@H+](Cc2c2c1ccc(c2)C)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/p+1/fC21H26N3/h23H/q+1
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/p+1
AuxInfo	1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;6.3537,-1.2451,0;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;6.2797,-1.7396,0;6.4276,-.7506,0;6.8482,-1.319,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;4.6355,-1.4861,0;
Duplicates	DB11725_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11725_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11725_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11725_p7.sdf