CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185964_s0_p0 (100537)

Formula C₁₆H₂₂N₂O

MW 258.36

InChIKey YUFJTBNXHFFQKN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

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 1.75

logP 2.4161

PSA 35.5

MR 85.2585

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.02001

PM7_Total_Energy_ev -2929.34588

PM7_Electronic_Energy_ev -22430.24027

PM7_Dipole_Debye 2.47592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.193

PM7_LUMO_Energy_ev 0.359

PM7_COSMO_Area_square_ang 290.18

PM7_COSMO_Volue_cubic_ang 334.64

PM7_Electron_Affinity_ev -0.359

PM7_Ionization_Energy_ev 8.193

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -3.917

PM7_Electronigativity_ev 3.917

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 1.79407027595884

OPENEYE_Name (~{E})-4-[(3~{S},3~{a}~{S},8~{b}~{S})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-2-methyl-but-2-en-1-ol

SMILES c1ccc2c(c1)C3(CCN(C3N2)C)CC=C(C)CO

Canonical_SMILES OC/C(=C/C[C@@]12CCN([C@@H]1Nc1c2cccc1)C)/C

InChI 1/C16H22N2O/c1-12(11-19)7-8-16-9-10-18(2)15(16)17-14-6-4-3-5-13(14)16/h3-7,15,17,19H,8-11H2,1-2H3

InChI_3D 1S/C16H22N2O/c1-12(11-19)7-8-16-9-10-18(2)15(16)17-14-6-4-3-5-13(14)16/h3-7,15,17,19H,8-11H2,1-2H3/b12-7+/t15-,16-/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,4,7,15,9,10,16,8,5,6,11,12,17,18,19/rA:41cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s9;;s5s9s11;s8;;s7s12;s8;s6s11;s10s11s14;s16;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;/rC:.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;1.7426,.9967,0;1.7415,-.0079,0;1.5203,2.9223,0;1.9256,3.8365,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.9199,3.9426,0;5.0537,.2275,0;2.1093,2.1142,0;1.3365,4.6445,0;2.6967,-.3194,0;4.2422,.8118,0;.7474,5.4526,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;.86,-1.0043,0;1.0231,2.8692,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.5855,.0942,0;2.973,3.4454,0;2.8669,4.4397,0;3.4171,3.9956,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;2.5134,2.4087,0;1.7053,1.8197,0;1.7405,4.9391,0;.9324,4.35,0;2.8509,-.795,0;.9501,5.9097,0;

Duplicates ChEBI185964_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185964_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185964_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185964_s0_p0.sdf

Formula	C₁₆H₂₂N₂O
MW	258.36
InChIKey	YUFJTBNXHFFQKN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
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	1.75
logP	2.4161
PSA	35.5
MR	85.2585
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.02001
PM7_Total_Energy_ev	-2929.34588
PM7_Electronic_Energy_ev	-22430.24027
PM7_Dipole_Debye	2.47592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.193
PM7_LUMO_Energy_ev	0.359
PM7_COSMO_Area_square_ang	290.18
PM7_COSMO_Volue_cubic_ang	334.64
PM7_Electron_Affinity_ev	-0.359
PM7_Ionization_Energy_ev	8.193
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-3.917
PM7_Electronigativity_ev	3.917
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	1.79407027595884
OPENEYE_Name	(~{E})-4-[(3~{S},3~{a}~{S},8~{b}~{S})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-2-methyl-but-2-en-1-ol
SMILES	c1ccc2c(c1)C3(CCN(C3N2)C)CC=C(C)CO
Canonical_SMILES	OC/C(=C/C[C@@]12CCN([C@@H]1Nc1c2cccc1)C)/C
InChI	1/C16H22N2O/c1-12(11-19)7-8-16-9-10-18(2)15(16)17-14-6-4-3-5-13(14)16/h3-7,15,17,19H,8-11H2,1-2H3
InChI_3D	1S/C16H22N2O/c1-12(11-19)7-8-16-9-10-18(2)15(16)17-14-6-4-3-5-13(14)16/h3-7,15,17,19H,8-11H2,1-2H3/b12-7+/t15-,16-/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,4,7,15,9,10,16,8,5,6,11,12,17,18,19/rA:41cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s9;;s5s9s11;s8;;s7s12;s8;s6s11;s10s11s14;s16;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;/rC:.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;1.7426,.9967,0;1.7415,-.0079,0;1.5203,2.9223,0;1.9256,3.8365,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.9199,3.9426,0;5.0537,.2275,0;2.1093,2.1142,0;1.3365,4.6445,0;2.6967,-.3194,0;4.2422,.8118,0;.7474,5.4526,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;.86,-1.0043,0;1.0231,2.8692,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.5855,.0942,0;2.973,3.4454,0;2.8669,4.4397,0;3.4171,3.9956,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;2.5134,2.4087,0;1.7053,1.8197,0;1.7405,4.9391,0;.9324,4.35,0;2.8509,-.795,0;.9501,5.9097,0;
Duplicates	ChEBI185964_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185964_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185964_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185964_s0_p0.sdf