CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3153_p0 (1047)

Formula C₂₀H₂₄N₂O

MW 308.42

InChIKey ZSWYXBSEVUNDFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.5684

PSA 44.89

MR 99.9579

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.3773

PM7_Total_Energy_ev -3446.86719

PM7_Electronic_Energy_ev -28028.98749

PM7_Dipole_Debye 4.81237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 351.9

PM7_COSMO_Volue_cubic_ang 404.69

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 2.40495130726793

OPENEYE_Name 1~{H}-indol-3-yl-[(2~{R},3~{R},5~{S})-3-methyl-5-(2-methylprop-1-enyl)-3-vinyl-pyrrolidin-2-yl]methanone

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)C3C(CC(N3)C=C(C)C)(C=C)C

Canonical_SMILES C=C[C@@]1(C)C[C@H](N[C@H]1C(=O)c1c[nH]c2c1cccc2)C=C(C)C

InChI 1/C20H24N2O/c1-5-20(4)11-14(10-13(2)3)22-19(20)18(23)16-12-21-17-9-7-6-8-15(16)17/h5-10,12,14,19,21-22H,1,11H2,2-4H3

InChI_3D 1S/C20H24N2O/c1-5-20(4)11-14(10-13(2)3)22-19(20)18(23)16-12-21-17-9-7-6-8-15(16)17/h5-10,12,14,19,21-22H,1,11H2,2-4H3/t14-,19+,20+/m1/s1

AuxInfo 1/0/N:9,18,19,20,10,1,2,3,4,11,14,5,13,15,6,7,8,12,16,17,21,22,23/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;d9;;s7;d11;;s11s14;s12;s10s14s16;s13;s13;s17;s5s8;s15s16;d12;s1;s2;s3;s4;s5;s9;s9;s10;s11;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.3634,-1.8517,0;6.6942,-1.1087,0;5.6545,-4.3116,0;3.0028,-1.2636,0;5.3459,-5.2627,0;5.2929,-2.4251,0;4.483,-3.0115,0;3.9809,-1.4715,0;4.9825,-1.4729,0;6.0154,-6.0056,0;4.3679,-5.4711,0;4.8785,-.4783,0;2.6938,1.3169,0;3.6711,-2.4271,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.8525,-1.7477,0;7.209,-2.3273,0;6.8486,-.6332,0;6.1436,-4.2074,0;5.7497,-2.2217,0;5.5426,-2.8583,0;4.1494,-3.3839,0;4.0335,-.9743,0;5.6439,-6.3403,0;6.3501,-6.377,0;6.3868,-5.6709,0;4.472,-5.9601,0;4.2637,-4.982,0;3.8788,-5.5752,0;5.3758,-.4264,0;4.3812,-.5303,0;4.8266,.0189,0;2.8483,1.7924,0;3.1959,-2.5829,0;

Duplicates ChEBI3153_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3153_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3153_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3153_p0.sdf

Formula	C₂₀H₂₄N₂O
MW	308.42
InChIKey	ZSWYXBSEVUNDFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.5684
PSA	44.89
MR	99.9579
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.3773
PM7_Total_Energy_ev	-3446.86719
PM7_Electronic_Energy_ev	-28028.98749
PM7_Dipole_Debye	4.81237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	351.9
PM7_COSMO_Volue_cubic_ang	404.69
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	2.40495130726793
OPENEYE_Name	1~{H}-indol-3-yl-[(2~{R},3~{R},5~{S})-3-methyl-5-(2-methylprop-1-enyl)-3-vinyl-pyrrolidin-2-yl]methanone
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)C3C(CC(N3)C=C(C)C)(C=C)C
Canonical_SMILES	C=C[C@@]1(C)C[C@H](N[C@H]1C(=O)c1c[nH]c2c1cccc2)C=C(C)C
InChI	1/C20H24N2O/c1-5-20(4)11-14(10-13(2)3)22-19(20)18(23)16-12-21-17-9-7-6-8-15(16)17/h5-10,12,14,19,21-22H,1,11H2,2-4H3
InChI_3D	1S/C20H24N2O/c1-5-20(4)11-14(10-13(2)3)22-19(20)18(23)16-12-21-17-9-7-6-8-15(16)17/h5-10,12,14,19,21-22H,1,11H2,2-4H3/t14-,19+,20+/m1/s1
AuxInfo	1/0/N:9,18,19,20,10,1,2,3,4,11,14,5,13,15,6,7,8,12,16,17,21,22,23/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;d9;;s7;d11;;s11s14;s12;s10s14s16;s13;s13;s17;s5s8;s15s16;d12;s1;s2;s3;s4;s5;s9;s9;s10;s11;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.3634,-1.8517,0;6.6942,-1.1087,0;5.6545,-4.3116,0;3.0028,-1.2636,0;5.3459,-5.2627,0;5.2929,-2.4251,0;4.483,-3.0115,0;3.9809,-1.4715,0;4.9825,-1.4729,0;6.0154,-6.0056,0;4.3679,-5.4711,0;4.8785,-.4783,0;2.6938,1.3169,0;3.6711,-2.4271,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.8525,-1.7477,0;7.209,-2.3273,0;6.8486,-.6332,0;6.1436,-4.2074,0;5.7497,-2.2217,0;5.5426,-2.8583,0;4.1494,-3.3839,0;4.0335,-.9743,0;5.6439,-6.3403,0;6.3501,-6.377,0;6.3868,-5.6709,0;4.472,-5.9601,0;4.2637,-4.982,0;3.8788,-5.5752,0;5.3758,-.4264,0;4.3812,-.5303,0;4.8266,.0189,0;2.8483,1.7924,0;3.1959,-2.5829,0;
Duplicates	ChEBI3153_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3153_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3153_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3153_p0.sdf