CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4765_p0 (1936)

Formula C₁₇H₂₁N₃

MW 267.37

InChIKey MQDDWIVNNZPOCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.7685

PSA 22.27

MR 89.1597

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.12996

PM7_Total_Energy_ev -2929.04616

PM7_Electronic_Energy_ev -23014.86219

PM7_Dipole_Debye 4.12338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.1

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 287.28

PM7_COSMO_Volue_cubic_ang 327.55

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 8.1

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -4.013

PM7_Electronigativity_ev 4.013

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 1.9701699290433081

OPENEYE_Name (1~{S},13~{S},14~{S},18~{R})-3,13,18-triazapentacyclo[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)C4CCN5CCCC5N4CC3

Canonical_SMILES C1CN2[C@H](C1)N1CCc3c([C@@H]1CC2)[nH]c1c3cccc1

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

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/t15-,16-/m0/s1

AuxInfo 1/0/N:1,2,10,3,4,11,9,12,14,15,13,5,6,7,16,17,8,18,19,20/rA:41cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI4765_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4765_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4765_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4765_p0.sdf

Formula	C₁₇H₂₁N₃
MW	267.37
InChIKey	MQDDWIVNNZPOCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.7685
PSA	22.27
MR	89.1597
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.12996
PM7_Total_Energy_ev	-2929.04616
PM7_Electronic_Energy_ev	-23014.86219
PM7_Dipole_Debye	4.12338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.1
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	287.28
PM7_COSMO_Volue_cubic_ang	327.55
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	8.1
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-4.013
PM7_Electronigativity_ev	4.013
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	1.9701699290433081
OPENEYE_Name	(1~{S},13~{S},14~{S},18~{R})-3,13,18-triazapentacyclo[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)C4CCN5CCCC5N4CC3
Canonical_SMILES	C1CN2[C@H](C1)N1CCc3c([C@@H]1CC2)[nH]c1c3cccc1
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
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/t15-,16-/m0/s1
AuxInfo	1/0/N:1,2,10,3,4,11,9,12,14,15,13,5,6,7,16,17,8,18,19,20/rA:41cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI4765_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4765_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4765_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4765_p0.sdf