CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188930_p7 (2530940)

Formula C₂₁H₂₆N₃

MW 320.46

InChIKey CFFOSJJSWQGUJG-JDLNBCOTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 4

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 3.44

logP 3.96218

PSA 33.16

MR 102.542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.42539

PM7_Total_Energy_ev -3482.18342

PM7_Electronic_Energy_ev -30867.59556

PM7_Dipole_Debye 14.50129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.318

PM7_LUMO_Energy_ev -3.386

PM7_COSMO_Area_square_ang 340.12

PM7_COSMO_Volue_cubic_ang 404.96

PM7_Electron_Affinity_ev 3.386

PM7_Ionization_Energy_ev 11.318

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -7.352

PM7_Electronigativity_ev 7.352

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 6.814410489157842

OPENEYE_Name (1~{R},13~{S},15~{R},17~{S},18~{S})-17-ethyl-3-methyl-3-aza-13-azoniapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene-7-carbonitrile

SMILES C(#N)c1ccc2c(c1)c3c(n2C)C4CC5CC(C4[NH+](C5)CC3)CC

Canonical_SMILES CC[C@H]1C[C@H]2C[N@H+]3[C@@H]1[C@@H](C2)c1c(CC3)c2c(n1C)ccc(c2)C#N

InChI 1/C21H25N3/c1-3-15-8-14-10-18-20(15)24(12-14)7-6-16-17-9-13(11-22)4-5-19(17)23(2)21(16)18/h4-5,9,14-15,18,20H,3,6-8,10,12H2,1-2H3/p+1/fC21H26N3/h24H/q+1

InChI_3D 1S/C21H25N3/c1-3-15-8-14-10-18-20(15)24(12-14)7-6-16-17-9-13(11-22)4-5-19(17)23(2)21(16)18/h4-5,9,14-15,18,20H,3,6-8,10,12H2,1-2H3/p+1/t14-,15+,18-,20+/m1/s1

AuxInfo 1/1/N:19,20,21,2,3,10,13,12,4,11,1,14,5,16,17,7,6,15,8,18,9,22,23,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s6;s3d6;d7;s7;;;s10;;s9s11;s11s12s14;s12;s15s17;;;s17s19;t1;s8s9s20;s13s14s18;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:;1.5,.866,0;2.5,.866,0;1.5,-.866,0;1,0,0;2.5,-.866,0;3.1691,-1.6092,0;3,0,0;4.0827,-1.2024,0;2.9175,-2.577,0;5.7233,-1.0051,0;6.8629,-2.3095,0;3.5174,-3.3771,0;3.533,-3.2285,0;4.9703,-1.6631,0;6.6697,-1.3283,0;6.1098,-2.9674,0;5.1635,-2.6442,0;6.8452,-4.8441,0;4.7213,.4612,0;7.4726,-4.0654,0;-1,0,0;3.9781,-.2079,0;4.5169,-3.4071,0;1.25,1.299,0;2.75,1.299,0;1.25,-1.299,0;2.5942,-2.9584,0;2.4737,-2.3467,0;5.334,-.6914,0;5.9646,-.5672,0;7.3293,-2.1292,0;7.1215,-2.7374,0;3.614,-3.8677,0;3.0606,-3.5805,0;3.5305,-3.7285,0;3.0402,-3.3129,0;4.5702,-1.963,0;7.1428,-1.49,0;5.8685,-3.4053,0;5.5401,-2.3153,0;7.2346,-5.1578,0;6.4559,-4.5304,0;6.5315,-5.2334,0;5.0559,.0896,0;4.3867,.8328,0;5.0929,.7958,0;7.8619,-4.379,0;7.7863,-3.676,0;4.7203,-3.8638,0;

Duplicates CHEMBL5188930_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188930_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188930_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188930_p7.sdf

Formula	C₂₁H₂₆N₃
MW	320.46
InChIKey	CFFOSJJSWQGUJG-JDLNBCOTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	4
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	3.44
logP	3.96218
PSA	33.16
MR	102.542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.42539
PM7_Total_Energy_ev	-3482.18342
PM7_Electronic_Energy_ev	-30867.59556
PM7_Dipole_Debye	14.50129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.318
PM7_LUMO_Energy_ev	-3.386
PM7_COSMO_Area_square_ang	340.12
PM7_COSMO_Volue_cubic_ang	404.96
PM7_Electron_Affinity_ev	3.386
PM7_Ionization_Energy_ev	11.318
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-7.352
PM7_Electronigativity_ev	7.352
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	6.814410489157842
OPENEYE_Name	(1~{R},13~{S},15~{R},17~{S},18~{S})-17-ethyl-3-methyl-3-aza-13-azoniapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene-7-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c3c(n2C)C4CC5CC(C4[NH+](C5)CC3)CC
Canonical_SMILES	CC[C@H]1C[C@H]2C[N@H+]3[C@@H]1[C@@H](C2)c1c(CC3)c2c(n1C)ccc(c2)C#N
InChI	1/C21H25N3/c1-3-15-8-14-10-18-20(15)24(12-14)7-6-16-17-9-13(11-22)4-5-19(17)23(2)21(16)18/h4-5,9,14-15,18,20H,3,6-8,10,12H2,1-2H3/p+1/fC21H26N3/h24H/q+1
InChI_3D	1S/C21H25N3/c1-3-15-8-14-10-18-20(15)24(12-14)7-6-16-17-9-13(11-22)4-5-19(17)23(2)21(16)18/h4-5,9,14-15,18,20H,3,6-8,10,12H2,1-2H3/p+1/t14-,15+,18-,20+/m1/s1
AuxInfo	1/1/N:19,20,21,2,3,10,13,12,4,11,1,14,5,16,17,7,6,15,8,18,9,22,23,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s6;s3d6;d7;s7;;;s10;;s9s11;s11s12s14;s12;s15s17;;;s17s19;t1;s8s9s20;s13s14s18;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:;1.5,.866,0;2.5,.866,0;1.5,-.866,0;1,0,0;2.5,-.866,0;3.1691,-1.6092,0;3,0,0;4.0827,-1.2024,0;2.9175,-2.577,0;5.7233,-1.0051,0;6.8629,-2.3095,0;3.5174,-3.3771,0;3.533,-3.2285,0;4.9703,-1.6631,0;6.6697,-1.3283,0;6.1098,-2.9674,0;5.1635,-2.6442,0;6.8452,-4.8441,0;4.7213,.4612,0;7.4726,-4.0654,0;-1,0,0;3.9781,-.2079,0;4.5169,-3.4071,0;1.25,1.299,0;2.75,1.299,0;1.25,-1.299,0;2.5942,-2.9584,0;2.4737,-2.3467,0;5.334,-.6914,0;5.9646,-.5672,0;7.3293,-2.1292,0;7.1215,-2.7374,0;3.614,-3.8677,0;3.0606,-3.5805,0;3.5305,-3.7285,0;3.0402,-3.3129,0;4.5702,-1.963,0;7.1428,-1.49,0;5.8685,-3.4053,0;5.5401,-2.3153,0;7.2346,-5.1578,0;6.4559,-4.5304,0;6.5315,-5.2334,0;5.0559,.0896,0;4.3867,.8328,0;5.0929,.7958,0;7.8619,-4.379,0;7.7863,-3.676,0;4.7203,-3.8638,0;
Duplicates	CHEMBL5188930_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188930_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188930_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188930_p7.sdf