CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4765_p7 (1937)

Formula C₁₇H₂₂N₃

MW 268.38

InChIKey MQDDWIVNNZPOCB-PTSPPZLBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.9827

PSA 23.47

MR 90.1224

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.80285

PM7_Total_Energy_ev -2936.82358

PM7_Electronic_Energy_ev -23475.94935

PM7_Dipole_Debye 6.8735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.353

PM7_LUMO_Energy_ev -3.463

PM7_COSMO_Area_square_ang 289.77

PM7_COSMO_Volue_cubic_ang 332.4

PM7_Electron_Affinity_ev 3.463

PM7_Ionization_Energy_ev 11.353

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -7.408

PM7_Electronigativity_ev 7.408

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 6.955445373891001

OPENEYE_Name (1~{S},13~{S},14~{S},18~{R})-3,18-diaza-13-azoniapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,18}]icosa-2(10),4,6,8-tetraene

SMILES c1ccc2c(c1)c3c([nH]2)C4CCN5CCCC5[NH+]4CC3

Canonical_SMILES c1ccc2c(c1)[nH]c1c2CC[N@H+]2[C@H]1CCN1[C@@H]2CCC1

InChI 1/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/p+1/fC17H22N3/h20H/q+1

InChI_3D 1S/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/p+1/t15-,16-/m0/s1

AuxInfo 1/1/N:1,2,10,3,4,11,9,12,14,15,13,5,6,7,16,17,8,18,19,20/F:m/rA:42cCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;s9;s10;s12;s8s12;s11;s7s8;s14s15s17;s13s16s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;2.5827,-2.0685,0;3.2872,-.4862,0;6.8015,-2.6306,0;6.1323,-1.8874,0;3.6007,-3.4697,0;4.2007,-.8929,0;6.3015,-3.4966,0;4.5143,-3.8765,0;3.4962,-2.4752,0;5.2188,-2.2941,0;1.6691,-2.4752,0;5.3233,-3.2887,0;4.3052,-1.8874,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.9275,-.1388,0;3.5668,-.0716,0;7.136,-2.259,0;7.206,-2.9244,0;5.8823,-1.4544,0;6.5368,-1.5935,0;3.4798,-3.9549,0;3.102,-3.4348,0;4.3217,-.4077,0;4.6995,-.9278,0;6.7582,-3.6999,0;6.147,-3.9721,0;4.874,-4.2238,0;4.2347,-4.291,0;3.953,-2.6786,0;5.2188,-1.7941,0;1.5652,-2.9643,0;3.8485,-1.684,0;

Duplicates ChEBI4765_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4765_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4765_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4765_p7.sdf

Formula	C₁₇H₂₂N₃
MW	268.38
InChIKey	MQDDWIVNNZPOCB-PTSPPZLBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.9827
PSA	23.47
MR	90.1224
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.80285
PM7_Total_Energy_ev	-2936.82358
PM7_Electronic_Energy_ev	-23475.94935
PM7_Dipole_Debye	6.8735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.353
PM7_LUMO_Energy_ev	-3.463
PM7_COSMO_Area_square_ang	289.77
PM7_COSMO_Volue_cubic_ang	332.4
PM7_Electron_Affinity_ev	3.463
PM7_Ionization_Energy_ev	11.353
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-7.408
PM7_Electronigativity_ev	7.408
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	6.955445373891001
OPENEYE_Name	(1~{S},13~{S},14~{S},18~{R})-3,18-diaza-13-azoniapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,18}]icosa-2(10),4,6,8-tetraene
SMILES	c1ccc2c(c1)c3c([nH]2)C4CCN5CCCC5[NH+]4CC3
Canonical_SMILES	c1ccc2c(c1)[nH]c1c2CC[N@H+]2[C@H]1CCN1[C@@H]2CCC1
InChI	1/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/p+1/fC17H22N3/h20H/q+1
InChI_3D	1S/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/p+1/t15-,16-/m0/s1
AuxInfo	1/1/N:1,2,10,3,4,11,9,12,14,15,13,5,6,7,16,17,8,18,19,20/F:m/rA:42cCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;s9;s10;s12;s8s12;s11;s7s8;s14s15s17;s13s16s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;2.5827,-2.0685,0;3.2872,-.4862,0;6.8015,-2.6306,0;6.1323,-1.8874,0;3.6007,-3.4697,0;4.2007,-.8929,0;6.3015,-3.4966,0;4.5143,-3.8765,0;3.4962,-2.4752,0;5.2188,-2.2941,0;1.6691,-2.4752,0;5.3233,-3.2887,0;4.3052,-1.8874,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.9275,-.1388,0;3.5668,-.0716,0;7.136,-2.259,0;7.206,-2.9244,0;5.8823,-1.4544,0;6.5368,-1.5935,0;3.4798,-3.9549,0;3.102,-3.4348,0;4.3217,-.4077,0;4.6995,-.9278,0;6.7582,-3.6999,0;6.147,-3.9721,0;4.874,-4.2238,0;4.2347,-4.291,0;3.953,-2.6786,0;5.2188,-1.7941,0;1.5652,-2.9643,0;3.8485,-1.684,0;
Duplicates	ChEBI4765_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4765_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4765_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4765_p7.sdf