CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7303_p0 (3273)

Formula C₁₇H₂₃N

MW 241.38

InChIKey IHBSVVZENGBQDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 3.3127

PSA 3.24

MR 79.989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.71189

PM7_Total_Energy_ev -2585.1981

PM7_Electronic_Energy_ev -21235.10831

PM7_Dipole_Debye 0.63793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev 0.473

PM7_COSMO_Area_square_ang 261.08

PM7_COSMO_Volue_cubic_ang 315.42

PM7_Electron_Affinity_ev -0.473

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 8.946

PM7_Global_Hardness_ev 4.473

PM7_Global_Softness_ev 0.22356360384529397

PM7_Chemical_Potential_ev -4

PM7_Electronigativity_ev 4

PM7_Back_Donation_Energy_ev -1.11825

PM7_Electrophilicity_ev 1.7885088307623518

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

SMILES c1ccc2c(c1)CC3C4C2(CCCC4)CCN3C

Canonical_SMILES CN1CC[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

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/t15-,16+,17-/m0/s1

AuxInfo 1/0/N:17,1,2,8,9,3,4,10,11,12,13,7,5,6,14,15,16,18/rA:41cCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.6495,4.5216,0;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;1.1644,4.4002,0;2.1345,4.6429,0;1.5281,5.0066,0;

Duplicates ChEBI7303_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7303_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7303_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7303_p0.sdf

Formula	C₁₇H₂₃N
MW	241.38
InChIKey	IHBSVVZENGBQDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	3.3127
PSA	3.24
MR	79.989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.71189
PM7_Total_Energy_ev	-2585.1981
PM7_Electronic_Energy_ev	-21235.10831
PM7_Dipole_Debye	0.63793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	0.473
PM7_COSMO_Area_square_ang	261.08
PM7_COSMO_Volue_cubic_ang	315.42
PM7_Electron_Affinity_ev	-0.473
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	8.946
PM7_Global_Hardness_ev	4.473
PM7_Global_Softness_ev	0.22356360384529397
PM7_Chemical_Potential_ev	-4
PM7_Electronigativity_ev	4
PM7_Back_Donation_Energy_ev	-1.11825
PM7_Electrophilicity_ev	1.7885088307623518
OPENEYE_Name	(1~{R},9~{R},10~{R},17~{S})-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene
SMILES	c1ccc2c(c1)CC3C4C2(CCCC4)CCN3C
Canonical_SMILES	CN1CC[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
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/t15-,16+,17-/m0/s1
AuxInfo	1/0/N:17,1,2,8,9,3,4,10,11,12,13,7,5,6,14,15,16,18/rA:41cCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.6495,4.5216,0;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;1.1644,4.4002,0;2.1345,4.6429,0;1.5281,5.0066,0;
Duplicates	ChEBI7303_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7303_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7303_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7303_p0.sdf