CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6591_p0 (2918)

Formula C₁₆H₂₂N₂

MW 242.36

InChIKey JJPMUZRSJKMFRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.2075

PSA 24.92

MR 77.6897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.12849

PM7_Total_Energy_ev -2635.34209

PM7_Electronic_Energy_ev -21316.83543

PM7_Dipole_Debye 2.93478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev 0.209

PM7_COSMO_Area_square_ang 259.83

PM7_COSMO_Volue_cubic_ang 311.15

PM7_Electron_Affinity_ev -0.209

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 2.108721249459576

OPENEYE_Name (1~{R},9~{S},10~{R},16~{R})-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

SMILES c1cc2c(nc1)CC3CC(CC24C3CCCN4)C

Canonical_SMILES C[C@@H]1C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4)cccn3

InChI 1/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3

InChI_3D 1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/t11-,12+,13-,16-/m1/s1

AuxInfo 1/0/N:16,1,7,8,2,3,11,9,6,10,14,12,13,4,5,15,17,18/rA:40cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s5;;s7;;;s7;s6s9;s8s12;s9s10;s4s10s13;s14;d3s5;s11s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s18;/rC:.5222,-.8983,0;1.5633,-.8971,0;;2.0744,.0043,0;1.5521,.9024,0;2.0743,1.7953,0;5.033,.5095,0;4.5186,1.4084,0;2.0743,2.8239,0;2.0743,1.033,0;4.5147,-.3846,0;2.9436,2.2895,0;3.4878,1.4053,0;1.5521,1.931,0;2.9694,.5112,0;.2146,3.0595,0;.5188,.8993,0;3.4818,-.38,0;.2731,-1.3318,0;1.8152,-1.329,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;1.6446,3.0795,0;2.333,3.2518,0;1.9866,.5407,0;1.582,.9458,0;4.9841,-.5569,0;4.4261,-.8767,0;3.2971,2.6431,0;3.7381,.9724,0;1.1691,1.6095,0;.537,3.4416,0;-.1079,2.6773,0;-.1676,3.3819,0;3.2304,-.8122,0;

Duplicates ChEBI6591_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6591_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6591_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6591_p0.sdf

Formula	C₁₆H₂₂N₂
MW	242.36
InChIKey	JJPMUZRSJKMFRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.2075
PSA	24.92
MR	77.6897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.12849
PM7_Total_Energy_ev	-2635.34209
PM7_Electronic_Energy_ev	-21316.83543
PM7_Dipole_Debye	2.93478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	0.209
PM7_COSMO_Area_square_ang	259.83
PM7_COSMO_Volue_cubic_ang	311.15
PM7_Electron_Affinity_ev	-0.209
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	2.108721249459576
OPENEYE_Name	(1~{R},9~{S},10~{R},16~{R})-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene
SMILES	c1cc2c(nc1)CC3CC(CC24C3CCCN4)C
Canonical_SMILES	C[C@@H]1C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4)cccn3
InChI	1/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3
InChI_3D	1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/t11-,12+,13-,16-/m1/s1
AuxInfo	1/0/N:16,1,7,8,2,3,11,9,6,10,14,12,13,4,5,15,17,18/rA:40cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s5;;s7;;;s7;s6s9;s8s12;s9s10;s4s10s13;s14;d3s5;s11s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s18;/rC:.5222,-.8983,0;1.5633,-.8971,0;;2.0744,.0043,0;1.5521,.9024,0;2.0743,1.7953,0;5.033,.5095,0;4.5186,1.4084,0;2.0743,2.8239,0;2.0743,1.033,0;4.5147,-.3846,0;2.9436,2.2895,0;3.4878,1.4053,0;1.5521,1.931,0;2.9694,.5112,0;.2146,3.0595,0;.5188,.8993,0;3.4818,-.38,0;.2731,-1.3318,0;1.8152,-1.329,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;1.6446,3.0795,0;2.333,3.2518,0;1.9866,.5407,0;1.582,.9458,0;4.9841,-.5569,0;4.4261,-.8767,0;3.2971,2.6431,0;3.7381,.9724,0;1.1691,1.6095,0;.537,3.4416,0;-.1079,2.6773,0;-.1676,3.3819,0;3.2304,-.8122,0;
Duplicates	ChEBI6591_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6591_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6591_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6591_p0.sdf