CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3154_t1 (1050)

Formula C₁₇H₁₈N₂O

MW 266.34

InChIKey NOZJWJOIGFCFTK-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 3.78

logP 3.2117

PSA 45.22

MR 86.3052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.87119

PM7_Total_Energy_ev -2997.17703

PM7_Electronic_Energy_ev -22059.77434

PM7_Dipole_Debye 4.98583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 295.66

PM7_COSMO_Volue_cubic_ang 340.66

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.617460361445783

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

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)C3=NC(CC3(C=C)C)C

Canonical_SMILES C=C[C@@]1(C)C[C@H](N=C1C(=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/h4-8,10-11,18H,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/h4-8,10-11,18H,1,9H2,2-3H3/t11-,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;s9d14;s5s8;d12;s1;s2;s3;s4;s5;s9;s10;s10;s11;s13;s13;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;6.3255,-1.4589,0;4.7359,-4.9226,0;5.48,-4.2545,0;3.0028,-1.2636,0;6.1145,-2.438,0;4.7145,-1.6275,0;5.1184,-2.5422,0;7.0397,.1387,0;4.1667,-2.8492,0;5.4559,-.9559,0;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;6.8007,-1.6145,0;4.8392,-5.4118,0;4.2606,-4.7675,0;5.9553,-4.4096,0;6.6116,-2.4913,0;6.1138,-2.938,0;7.4962,-.0654,0;6.5833,.3428,0;7.2438,.5952,0;4.3201,-3.325,0;4.0132,-2.3733,0;3.6908,-3.0026,0;2.8483,1.7924,0;

Duplicates ChEBI3154_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3154_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3154_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3154_t1.sdf

Formula	C₁₇H₁₈N₂O
MW	266.34
InChIKey	NOZJWJOIGFCFTK-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	3.78
logP	3.2117
PSA	45.22
MR	86.3052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.87119
PM7_Total_Energy_ev	-2997.17703
PM7_Electronic_Energy_ev	-22059.77434
PM7_Dipole_Debye	4.98583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	295.66
PM7_COSMO_Volue_cubic_ang	340.66
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.617460361445783
OPENEYE_Name	[(2~{R},4~{R})-2,4-dimethyl-4-vinyl-2,3-dihydropyrrol-5-yl]-(1~{H}-indol-3-yl)methanone
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)C3=NC(CC3(C=C)C)C
Canonical_SMILES	C=C[C@@]1(C)C[C@H](N=C1C(=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/h4-8,10-11,18H,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/h4-8,10-11,18H,1,9H2,2-3H3/t11-,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;s9d14;s5s8;d12;s1;s2;s3;s4;s5;s9;s10;s10;s11;s13;s13;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;6.3255,-1.4589,0;4.7359,-4.9226,0;5.48,-4.2545,0;3.0028,-1.2636,0;6.1145,-2.438,0;4.7145,-1.6275,0;5.1184,-2.5422,0;7.0397,.1387,0;4.1667,-2.8492,0;5.4559,-.9559,0;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;6.8007,-1.6145,0;4.8392,-5.4118,0;4.2606,-4.7675,0;5.9553,-4.4096,0;6.6116,-2.4913,0;6.1138,-2.938,0;7.4962,-.0654,0;6.5833,.3428,0;7.2438,.5952,0;4.3201,-3.325,0;4.0132,-2.3733,0;3.6908,-3.0026,0;2.8483,1.7924,0;
Duplicates	ChEBI3154_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3154_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3154_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3154_t1.sdf