CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10435_p0 (4732)

Formula C₁₇H₂₄N₂O

MW 272.39

InChIKey SIQKNJDHWYZFFT-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.4521

PSA 36.1

MR 85.4167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.61307

PM7_Total_Energy_ev -3080.35028

PM7_Electronic_Energy_ev -25687.21262

PM7_Dipole_Debye 4.52134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.035

PM7_COSMO_Area_square_ang 283.19

PM7_COSMO_Volue_cubic_ang 343.27

PM7_Electron_Affinity_ev 0.035

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.2105

PM7_Electronigativity_ev 4.2105

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.1228966890192793

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

SMILES c1cc(=O)[nH]c2c1C34CC(CC(C2)C3CCCN4C)C

Canonical_SMILES C[C@@H]1C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4C)ccc(=O)[nH]3

InChI 1/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1

AuxInfo 1/1/N:16,17,7,8,1,2,11,9,6,10,14,12,13,3,4,5,15,18,19,20/F:m/rA:44cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4;;s7;;;s7;s6s9;s8s12;s9s10;s3s10s13;s14;;s4s5;s11s15s17;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:1.5633,-.8971,0;.5222,-.8983,0;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;2.9791,-1.2445,0;.5188,.8993,0;3.4818,-.38,0;-1,-.0017,0;1.8152,-1.329,0;.2731,-1.3318,0;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;3.4113,-1.4958,0;2.5469,-.9931,0;2.7277,-1.6767,0;.2681,1.3319,0;

Duplicates ChEBI10435_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10435_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10435_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10435_p0.sdf

Formula	C₁₇H₂₄N₂O
MW	272.39
InChIKey	SIQKNJDHWYZFFT-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.4521
PSA	36.1
MR	85.4167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.61307
PM7_Total_Energy_ev	-3080.35028
PM7_Electronic_Energy_ev	-25687.21262
PM7_Dipole_Debye	4.52134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.035
PM7_COSMO_Area_square_ang	283.19
PM7_COSMO_Volue_cubic_ang	343.27
PM7_Electron_Affinity_ev	0.035
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.2105
PM7_Electronigativity_ev	4.2105
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.1228966890192793
OPENEYE_Name	(1~{R},9~{S},10~{R},14~{R},16~{R})-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3-dien-5-one
SMILES	c1cc(=O)[nH]c2c1C34CC(CC(C2)C3CCCN4C)C
Canonical_SMILES	C[C@@H]1C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4C)ccc(=O)[nH]3
InChI	1/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1
AuxInfo	1/1/N:16,17,7,8,1,2,11,9,6,10,14,12,13,3,4,5,15,18,19,20/F:m/rA:44cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4;;s7;;;s7;s6s9;s8s12;s9s10;s3s10s13;s14;;s4s5;s11s15s17;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:1.5633,-.8971,0;.5222,-.8983,0;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;2.9791,-1.2445,0;.5188,.8993,0;3.4818,-.38,0;-1,-.0017,0;1.8152,-1.329,0;.2731,-1.3318,0;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;3.4113,-1.4958,0;2.5469,-.9931,0;2.7277,-1.6767,0;.2681,1.3319,0;
Duplicates	ChEBI10435_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10435_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10435_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10435_p0.sdf