CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3154_t0 (1049)

Formula C₁₇H₁₈N₂O

MW 266.34

InChIKey WQTYIKZACFUZJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

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 3.1

logP 3.2117

PSA 45.22

MR 86.3052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.53408

PM7_Total_Energy_ev -2997.19473

PM7_Electronic_Energy_ev -22028.94556

PM7_Dipole_Debye 5.99496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 296.49

PM7_COSMO_Volue_cubic_ang 339.02

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.5486725496091402

OPENEYE_Name [(2~{S},3~{R})-3,5-dimethyl-3-vinyl-2,4-dihydropyrrol-2-yl]-(1~{H}-indol-3-yl)methanone

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

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

InChI 1/C17H18N2O/c1-4-17(3)9-11(2)19-16(17)15(20)13-10-18-14-8-6-5-7-12(13)14/h4-8,10,16,18H,1,9H2,2-3H3

InChI_3D 1S/C17H18N2O/c1-4-17(3)9-11(2)19-16(17)15(20)13-10-18-14-8-6-5-7-12(13)14/h4-8,10,16,18H,1,9H2,2-3H3/t16-,17+/m1/s1

AuxInfo 1/0/N:10,16,17,11,1,2,3,4,13,5,9,6,7,8,12,14,15,19,18,20/rA:38cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;d10;s7;s9;s12;s11s13s14;s9;s15;d9s14;s5s8;d12;s1;s2;s3;s4;s5;s10;s10;s11;s13;s13;s14;s16;s16;s16;s17;s17;s17;s19;/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;5.0661,-.269,0;4.5226,-4.2595,0;4.0222,-3.3937,0;3.0028,-1.2636,0;5.5674,-1.1342,0;3.9809,-1.4715,0;4.8964,-1.8777,0;5.4742,.6439,0;6.3119,-2.9068,0;4.0866,-.4725,0;2.6938,1.3169,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.2728,-4.6926,0;5.0226,-4.2592,0;3.5222,-3.3939,0;5.9019,-1.5059,0;5.9717,-.8401,0;3.8267,-1.9472,0;5.9307,.4399,0;5.0178,.848,0;5.6783,1.1004,0;6.6059,-2.5024,0;6.7163,-3.2008,0;6.0179,-3.3112,0;2.8483,1.7924,0;

Duplicates ChEBI3154_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3154_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3154_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3154_t0.sdf

Formula	C₁₇H₁₈N₂O
MW	266.34
InChIKey	WQTYIKZACFUZJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
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	3.1
logP	3.2117
PSA	45.22
MR	86.3052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.53408
PM7_Total_Energy_ev	-2997.19473
PM7_Electronic_Energy_ev	-22028.94556
PM7_Dipole_Debye	5.99496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	296.49
PM7_COSMO_Volue_cubic_ang	339.02
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.5486725496091402
OPENEYE_Name	[(2~{S},3~{R})-3,5-dimethyl-3-vinyl-2,4-dihydropyrrol-2-yl]-(1~{H}-indol-3-yl)methanone
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)C3C(CC(=N3)C)(C=C)C
Canonical_SMILES	C=C[C@@]1(C)CC(=N[C@@H]1C(=O)c1c[nH]c2c1cccc2)C
InChI	1/C17H18N2O/c1-4-17(3)9-11(2)19-16(17)15(20)13-10-18-14-8-6-5-7-12(13)14/h4-8,10,16,18H,1,9H2,2-3H3
InChI_3D	1S/C17H18N2O/c1-4-17(3)9-11(2)19-16(17)15(20)13-10-18-14-8-6-5-7-12(13)14/h4-8,10,16,18H,1,9H2,2-3H3/t16-,17+/m1/s1
AuxInfo	1/0/N:10,16,17,11,1,2,3,4,13,5,9,6,7,8,12,14,15,19,18,20/rA:38cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;d10;s7;s9;s12;s11s13s14;s9;s15;d9s14;s5s8;d12;s1;s2;s3;s4;s5;s10;s10;s11;s13;s13;s14;s16;s16;s16;s17;s17;s17;s19;/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;5.0661,-.269,0;4.5226,-4.2595,0;4.0222,-3.3937,0;3.0028,-1.2636,0;5.5674,-1.1342,0;3.9809,-1.4715,0;4.8964,-1.8777,0;5.4742,.6439,0;6.3119,-2.9068,0;4.0866,-.4725,0;2.6938,1.3169,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.2728,-4.6926,0;5.0226,-4.2592,0;3.5222,-3.3939,0;5.9019,-1.5059,0;5.9717,-.8401,0;3.8267,-1.9472,0;5.9307,.4399,0;5.0178,.848,0;5.6783,1.1004,0;6.6059,-2.5024,0;6.7163,-3.2008,0;6.0179,-3.3112,0;2.8483,1.7924,0;
Duplicates	ChEBI3154_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3154_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3154_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3154_t0.sdf