CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7905_p7 (3532)

Formula C₂₀H₃₅N₃

MW 317.52

InChIKey MRLGBUWOAFGOBH-SMKSWRPUNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 23

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 7

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.4463

PSA 20.91

MR 107.574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 389.98637

PM7_Total_Energy_ev -3470.74701

PM7_Electronic_Energy_ev -34483.73377

PM7_Dipole_Debye 3.95625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.09

PM7_LUMO_Energy_ev -6.237

PM7_COSMO_Area_square_ang 326.11

PM7_COSMO_Volue_cubic_ang 412.16

PM7_Electron_Affinity_ev 6.237

PM7_Ionization_Energy_ev 16.09

PM7_Energy_Gap_ev 9.853

PM7_Global_Hardness_ev 4.9265

PM7_Global_Softness_ev 0.20298386278290875

PM7_Chemical_Potential_ev -11.1635

PM7_Electronigativity_ev 11.1635

PM7_Back_Donation_Energy_ev -1.231625

PM7_Electrophilicity_ev 12.64830328326398

OPENEYE_Name (1~{R},2~{S},6~{R},7~{S},11~{S},13~{S},14~{R},19~{R},21~{R})-23-aza-7,19-diazoniahexacyclo[9.9.1.1^{1,13}.1^{2,6}.0^{7,21}.0^{14,19}]tricosane

SMILES C1CC[NH+]2CC34CC(C2C1)CC5C3[NH+](CCC5)C6CCCC4N6

Canonical_SMILES C1CC[C@H]2[N@H+](C1)C[C@]13C[C@@H]2C[C@H]2[C@H]3[N@@H+]([C@H]3N[C@H]1CCC3)CCC2

InChI 1/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/p+2/fC20H35N3/h22-23H/q+2

InChI_3D 1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/p+2/t14-,15-,16+,17-,18+,19+,20+/m0/s1

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,11,12,9,10,13,14,15,16,17,19,18,20,21,22,23/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s1;s2;s2;;;s3;s4;;s5s9;s9s10;s6s15;s7;s14;s8;s10s13s17s18;s17s19;s11s13s16;s12s18s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;4.7588,-5.6713,0;-.5,-.866,0;5.6985,-3.4422,0;5.5248,-2.4573,0;3.4718,.4971,0;5.5248,-6.3141,0;3.9927,-5.0285,0;4.4115,-1.1305,0;2.7057,-1.4313,0;0,-1.7321,0;4.9324,-4.0849,0;1.9397,-2.0741,0;4.5851,-2.1153,0;3.4718,-.7885,0;2.7057,-.1457,0;6.2909,-6.9569,0;3.8191,-2.7581,0;3.2267,-4.3857,0;2.8794,-2.4161,0;5.5248,-7.5996,0;1,-1.7321,0;3.9927,-3.7429,0;-.4698,.171,0;.0868,.4924,0;4.4374,-6.0543,0;5.0802,-5.2883,0;-.883,-1.1874,0;-.883,-.5446,0;6.1683,-3.2711,0;5.9485,-3.8752,0;5.6116,-1.9649,0;6.0248,-2.4573,0;3.9416,.6681,0;3.7218,.0641,0;5.8462,-5.9311,0;5.2034,-6.6971,0;3.6713,-5.4115,0;4.3141,-4.6455,0;4.4983,-.6381,0;4.9115,-1.1305,0;2.2359,-1.6023,0;2.4557,-.9983,0;.0868,-2.2245,0;-.4698,-1.9031,0;5.3154,-4.4063,0;4.6824,-4.518,0;1.7687,-2.5439,0;2.1107,-1.6042,0;4.1153,-1.9443,0;3.7218,-.3555,0;2.4557,-.5787,0;6.5409,-6.5238,0;4.2889,-2.9291,0;2.9767,-4.8187,0;5.055,-7.4286,0;.9132,-2.2245,0;3.5229,-3.5719,0;

Duplicates ChEBI7905_p7;ChEBI182950_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7905_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7905_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7905_p7.sdf

Formula	C₂₀H₃₅N₃
MW	317.52
InChIKey	MRLGBUWOAFGOBH-SMKSWRPUNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	23
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	7
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.4463
PSA	20.91
MR	107.574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	389.98637
PM7_Total_Energy_ev	-3470.74701
PM7_Electronic_Energy_ev	-34483.73377
PM7_Dipole_Debye	3.95625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.09
PM7_LUMO_Energy_ev	-6.237
PM7_COSMO_Area_square_ang	326.11
PM7_COSMO_Volue_cubic_ang	412.16
PM7_Electron_Affinity_ev	6.237
PM7_Ionization_Energy_ev	16.09
PM7_Energy_Gap_ev	9.853
PM7_Global_Hardness_ev	4.9265
PM7_Global_Softness_ev	0.20298386278290875
PM7_Chemical_Potential_ev	-11.1635
PM7_Electronigativity_ev	11.1635
PM7_Back_Donation_Energy_ev	-1.231625
PM7_Electrophilicity_ev	12.64830328326398
OPENEYE_Name	(1~{R},2~{S},6~{R},7~{S},11~{S},13~{S},14~{R},19~{R},21~{R})-23-aza-7,19-diazoniahexacyclo[9.9.1.1^{1,13}.1^{2,6}.0^{7,21}.0^{14,19}]tricosane
SMILES	C1CC[NH+]2CC34CC(C2C1)CC5C3[NH+](CCC5)C6CCCC4N6
Canonical_SMILES	C1CC[C@H]2[N@H+](C1)C[C@]13C[C@@H]2C[C@H]2[C@H]3[N@@H+]([C@H]3N[C@H]1CCC3)CCC2
InChI	1/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/p+2/fC20H35N3/h22-23H/q+2
InChI_3D	1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/p+2/t14-,15-,16+,17-,18+,19+,20+/m0/s1
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,11,12,9,10,13,14,15,16,17,19,18,20,21,22,23/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s1;s2;s2;;;s3;s4;;s5s9;s9s10;s6s15;s7;s14;s8;s10s13s17s18;s17s19;s11s13s16;s12s18s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;4.7588,-5.6713,0;-.5,-.866,0;5.6985,-3.4422,0;5.5248,-2.4573,0;3.4718,.4971,0;5.5248,-6.3141,0;3.9927,-5.0285,0;4.4115,-1.1305,0;2.7057,-1.4313,0;0,-1.7321,0;4.9324,-4.0849,0;1.9397,-2.0741,0;4.5851,-2.1153,0;3.4718,-.7885,0;2.7057,-.1457,0;6.2909,-6.9569,0;3.8191,-2.7581,0;3.2267,-4.3857,0;2.8794,-2.4161,0;5.5248,-7.5996,0;1,-1.7321,0;3.9927,-3.7429,0;-.4698,.171,0;.0868,.4924,0;4.4374,-6.0543,0;5.0802,-5.2883,0;-.883,-1.1874,0;-.883,-.5446,0;6.1683,-3.2711,0;5.9485,-3.8752,0;5.6116,-1.9649,0;6.0248,-2.4573,0;3.9416,.6681,0;3.7218,.0641,0;5.8462,-5.9311,0;5.2034,-6.6971,0;3.6713,-5.4115,0;4.3141,-4.6455,0;4.4983,-.6381,0;4.9115,-1.1305,0;2.2359,-1.6023,0;2.4557,-.9983,0;.0868,-2.2245,0;-.4698,-1.9031,0;5.3154,-4.4063,0;4.6824,-4.518,0;1.7687,-2.5439,0;2.1107,-1.6042,0;4.1153,-1.9443,0;3.7218,-.3555,0;2.4557,-.5787,0;6.5409,-6.5238,0;4.2889,-2.9291,0;2.9767,-4.8187,0;5.055,-7.4286,0;.9132,-2.2245,0;3.5229,-3.5719,0;
Duplicates	ChEBI7905_p7;ChEBI182950_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7905_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7905_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7905_p7.sdf