CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2900_p7 (897)

Formula C₂₀H₂₇N₂O

MW 311.45

InChIKey SYCAKKSJEGVPOL-HRKJVJIKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.5674

PSA 24.75

MR 102.819

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.65823

PM7_Total_Energy_ev -3482.28095

PM7_Electronic_Energy_ev -30568.31139

PM7_Dipole_Debye 12.29073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.847

PM7_LUMO_Energy_ev -3.614

PM7_COSMO_Area_square_ang 320.41

PM7_COSMO_Volue_cubic_ang 399.07

PM7_Electron_Affinity_ev 3.614

PM7_Ionization_Energy_ev 11.847

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -7.7305

PM7_Electronigativity_ev 7.7305

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 7.258670017004737

OPENEYE_Name (3~{S},12~{b}~{R})-3-[(1~{S},2~{R})-1-methylpiperidin-1-ium-2-yl]-2,3,4,12~{b}-tetrahydro-1~{H}-pyrido[2,1-a][2]benzazepin-6-one

SMILES c1ccc2c(c1)C=CC(=O)N3C2CCC(C3)C4CCCC[NH+]4C

Canonical_SMILES O=C1C=Cc2c([C@@H]3N1C[C@H](CC3)[C@H]1CCCC[N@@H+]1C)cccc2

InChI 1/C20H26N2O/c1-21-13-5-4-8-18(21)16-9-11-19-17-7-3-2-6-15(17)10-12-20(23)22(19)14-16/h2-3,6-7,10,12,16,18-19H,4-5,8-9,11,13-14H2,1H3/p+1/fC20H27N2O/h21H/q+1

InChI_3D 1S/C20H26N2O/c1-21-13-5-4-8-18(21)16-9-11-19-17-7-3-2-6-15(17)10-12-20(23)22(19)14-16/h2-3,6-7,10,12,16,18-19H,4-5,8-9,11,13-14H2,1H3/p+1/t16-,18+,19+/m0/s1

AuxInfo 1/1/N:20,1,2,10,11,3,4,14,13,7,12,8,15,16,5,18,6,19,17,9,22,21,23/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;s10;;s12;s10;s11;;s6s12;s13s16;s14s18;;s9s16s17;s15s19s20;d9;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s22;/rC:;.6317,-.7851,0;.3664,.9377,0;1.6296,-.6322,0;1.3564,1.0913,0;1.9881,.3064,0;1.5722,2.0747,0;2.4789,2.5129,0;3.3918,2.0816,0;8.1013,1.5512,0;8.4715,.6222,0;3.3566,-.6357,0;4.3594,-.7901,0;7.1125,1.7009,0;7.8465,-.1651,0;4.6233,.9516,0;2.9881,.3042,0;4.9928,.0036,0;6.4876,.9136,0;6.9024,-1.7726,0;3.6213,1.0979,0;6.8514,-.0234,0;4.1698,2.7099,0;-.4942,-.076,0;.4506,-1.2512,0;.0535,1.3277,0;1.9436,-1.0213,0;1.1798,2.3845,0;2.4767,3.0129,0;8.0882,2.0511,0;8.5911,1.6519,0;8.897,.8847,0;8.8035,.2484,0;3.3679,-1.1356,0;2.8664,-.7341,0;4.7982,-1.0298,0;4.1991,-1.2637,0;6.6731,1.9395,0;7.2716,2.1749,0;8.2866,-.4024,0;7.6902,-.64,0;4.6097,1.4514,0;5.1134,1.0507,0;2.7717,.7549,0;5.3233,-.3716,0;6.1566,1.2884,0;7.4022,-1.7581,0;6.4026,-1.7872,0;6.917,-2.2724,0;6.3613,-.1226,0;

Duplicates ChEBI2900_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2900_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2900_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2900_p7.sdf

Formula	C₂₀H₂₇N₂O
MW	311.45
InChIKey	SYCAKKSJEGVPOL-HRKJVJIKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.5674
PSA	24.75
MR	102.819
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.65823
PM7_Total_Energy_ev	-3482.28095
PM7_Electronic_Energy_ev	-30568.31139
PM7_Dipole_Debye	12.29073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.847
PM7_LUMO_Energy_ev	-3.614
PM7_COSMO_Area_square_ang	320.41
PM7_COSMO_Volue_cubic_ang	399.07
PM7_Electron_Affinity_ev	3.614
PM7_Ionization_Energy_ev	11.847
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-7.7305
PM7_Electronigativity_ev	7.7305
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	7.258670017004737
OPENEYE_Name	(3~{S},12~{b}~{R})-3-[(1~{S},2~{R})-1-methylpiperidin-1-ium-2-yl]-2,3,4,12~{b}-tetrahydro-1~{H}-pyrido[2,1-a][2]benzazepin-6-one
SMILES	c1ccc2c(c1)C=CC(=O)N3C2CCC(C3)C4CCCC[NH+]4C
Canonical_SMILES	O=C1C=Cc2c([C@@H]3N1C[C@H](CC3)[C@H]1CCCC[N@@H+]1C)cccc2
InChI	1/C20H26N2O/c1-21-13-5-4-8-18(21)16-9-11-19-17-7-3-2-6-15(17)10-12-20(23)22(19)14-16/h2-3,6-7,10,12,16,18-19H,4-5,8-9,11,13-14H2,1H3/p+1/fC20H27N2O/h21H/q+1
InChI_3D	1S/C20H26N2O/c1-21-13-5-4-8-18(21)16-9-11-19-17-7-3-2-6-15(17)10-12-20(23)22(19)14-16/h2-3,6-7,10,12,16,18-19H,4-5,8-9,11,13-14H2,1H3/p+1/t16-,18+,19+/m0/s1
AuxInfo	1/1/N:20,1,2,10,11,3,4,14,13,7,12,8,15,16,5,18,6,19,17,9,22,21,23/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;s10;;s12;s10;s11;;s6s12;s13s16;s14s18;;s9s16s17;s15s19s20;d9;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s22;/rC:;.6317,-.7851,0;.3664,.9377,0;1.6296,-.6322,0;1.3564,1.0913,0;1.9881,.3064,0;1.5722,2.0747,0;2.4789,2.5129,0;3.3918,2.0816,0;8.1013,1.5512,0;8.4715,.6222,0;3.3566,-.6357,0;4.3594,-.7901,0;7.1125,1.7009,0;7.8465,-.1651,0;4.6233,.9516,0;2.9881,.3042,0;4.9928,.0036,0;6.4876,.9136,0;6.9024,-1.7726,0;3.6213,1.0979,0;6.8514,-.0234,0;4.1698,2.7099,0;-.4942,-.076,0;.4506,-1.2512,0;.0535,1.3277,0;1.9436,-1.0213,0;1.1798,2.3845,0;2.4767,3.0129,0;8.0882,2.0511,0;8.5911,1.6519,0;8.897,.8847,0;8.8035,.2484,0;3.3679,-1.1356,0;2.8664,-.7341,0;4.7982,-1.0298,0;4.1991,-1.2637,0;6.6731,1.9395,0;7.2716,2.1749,0;8.2866,-.4024,0;7.6902,-.64,0;4.6097,1.4514,0;5.1134,1.0507,0;2.7717,.7549,0;5.3233,-.3716,0;6.1566,1.2884,0;7.4022,-1.7581,0;6.4026,-1.7872,0;6.917,-2.2724,0;6.3613,-.1226,0;
Duplicates	ChEBI2900_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2900_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2900_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2900_p7.sdf