CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7303_p7 (3274)

Formula C₁₇H₂₄N

MW 242.38

InChIKey IHBSVVZENGBQDY-RNEGIEQRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 3.5269

PSA 4.44

MR 80.9517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.73619

PM7_Total_Energy_ev -2592.52783

PM7_Electronic_Energy_ev -21621.28555

PM7_Dipole_Debye 9.4497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.369

PM7_LUMO_Energy_ev -3.557

PM7_COSMO_Area_square_ang 262.27

PM7_COSMO_Volue_cubic_ang 319.34

PM7_Electron_Affinity_ev 3.557

PM7_Ionization_Energy_ev 12.369

PM7_Energy_Gap_ev 8.812

PM7_Global_Hardness_ev 4.406

PM7_Global_Softness_ev 0.22696323195642307

PM7_Chemical_Potential_ev -7.963

PM7_Electronigativity_ev 7.963

PM7_Back_Donation_Energy_ev -1.1015

PM7_Electrophilicity_ev 7.195797662278711

OPENEYE_Name (1~{R},9~{R},10~{R},17~{S})-17-methyl-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene

SMILES c1ccc2c(c1)CC3C4C2(CCCC4)CC[NH+]3C

Canonical_SMILES C[N@H+]1CC[C@@]23[C@H]([C@H]1Cc1c3cccc1)CCCC2

InChI 1/C17H23N/c1-18-11-10-17-9-5-4-8-15(17)16(18)12-13-6-2-3-7-14(13)17/h2-3,6-7,15-16H,4-5,8-12H2,1H3/p+1/fC17H24N/h18H/q+1

InChI_3D 1S/C17H23N/c1-18-11-10-17-9-5-4-8-15(17)16(18)12-13-6-2-3-7-14(13)17/h2-3,6-7,15-16H,4-5,8-12H2,1H3/p+1/t15-,16+,17-/m0/s1

AuxInfo 1/1/N:17,1,2,8,9,3,4,10,11,12,13,7,5,6,14,15,16,18/F:m/rA:42cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;;s12;s10;s7s14;s6s11s12s14;;s13s15s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;/rC:;.5222,-.8983,0;.5188,.8993,0;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;2.5917,3.6796,0;2.0743,2.8239,0;-.5,-.0008,0;.2731,-1.3318,0;.2681,1.3319,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;3.0196,3.4209,0;2.1639,3.9383,0;2.8505,4.1075,0;1.6446,3.0795,0;

Duplicates ChEBI7303_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7303_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7303_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7303_p7.sdf

Formula	C₁₇H₂₄N
MW	242.38
InChIKey	IHBSVVZENGBQDY-RNEGIEQRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	3.5269
PSA	4.44
MR	80.9517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.73619
PM7_Total_Energy_ev	-2592.52783
PM7_Electronic_Energy_ev	-21621.28555
PM7_Dipole_Debye	9.4497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.369
PM7_LUMO_Energy_ev	-3.557
PM7_COSMO_Area_square_ang	262.27
PM7_COSMO_Volue_cubic_ang	319.34
PM7_Electron_Affinity_ev	3.557
PM7_Ionization_Energy_ev	12.369
PM7_Energy_Gap_ev	8.812
PM7_Global_Hardness_ev	4.406
PM7_Global_Softness_ev	0.22696323195642307
PM7_Chemical_Potential_ev	-7.963
PM7_Electronigativity_ev	7.963
PM7_Back_Donation_Energy_ev	-1.1015
PM7_Electrophilicity_ev	7.195797662278711
OPENEYE_Name	(1~{R},9~{R},10~{R},17~{S})-17-methyl-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene
SMILES	c1ccc2c(c1)CC3C4C2(CCCC4)CC[NH+]3C
Canonical_SMILES	C[N@H+]1CC[C@@]23[C@H]([C@H]1Cc1c3cccc1)CCCC2
InChI	1/C17H23N/c1-18-11-10-17-9-5-4-8-15(17)16(18)12-13-6-2-3-7-14(13)17/h2-3,6-7,15-16H,4-5,8-12H2,1H3/p+1/fC17H24N/h18H/q+1
InChI_3D	1S/C17H23N/c1-18-11-10-17-9-5-4-8-15(17)16(18)12-13-6-2-3-7-14(13)17/h2-3,6-7,15-16H,4-5,8-12H2,1H3/p+1/t15-,16+,17-/m0/s1
AuxInfo	1/1/N:17,1,2,8,9,3,4,10,11,12,13,7,5,6,14,15,16,18/F:m/rA:42cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;;s12;s10;s7s14;s6s11s12s14;;s13s15s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;/rC:;.5222,-.8983,0;.5188,.8993,0;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;2.5917,3.6796,0;2.0743,2.8239,0;-.5,-.0008,0;.2731,-1.3318,0;.2681,1.3319,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;3.0196,3.4209,0;2.1639,3.9383,0;2.8505,4.1075,0;1.6446,3.0795,0;
Duplicates	ChEBI7303_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7303_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7303_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7303_p7.sdf