CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185964_s0_p7 (100538)

Formula C₁₆H₂₃N₂O

MW 259.37

InChIKey YUFJTBNXHFFQKN-JQEASUTBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.6303

PSA 36.7

MR 86.2212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.59736

PM7_Total_Energy_ev -2936.60176

PM7_Electronic_Energy_ev -22897.7528

PM7_Dipole_Debye 9.49852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.084

PM7_LUMO_Energy_ev -3.434

PM7_COSMO_Area_square_ang 289.98

PM7_COSMO_Volue_cubic_ang 340.2

PM7_Electron_Affinity_ev 3.434

PM7_Ionization_Energy_ev 12.084

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -7.759

PM7_Electronigativity_ev 7.759

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 6.959778150289018

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

SMILES c1ccc2c(c1)C3(CC[NH+](C3N2)C)CC=C(C)CO

Canonical_SMILES OC/C(=C/C[C@@]12CC[N@@H+]([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/p+1/fC16H23N2O/h18H/q+1

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/p+1/b12-7+/t15-,16-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,7,15,9,10,16,8,5,6,11,12,17,18,19/F:m/rA:42cCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;4.4543,-.1654,0;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;3.4432,.9743,0;2.973,3.4454,0;2.8669,4.4397,0;3.4171,3.9956,0;4.943,-.0594,0;4.5604,-.6541,0;3.9657,-.2715,0;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;4.7392,.8662,0;

Duplicates ChEBI185964_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185964_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185964_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185964_s0_p7.sdf

Formula	C₁₆H₂₃N₂O
MW	259.37
InChIKey	YUFJTBNXHFFQKN-JQEASUTBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.6303
PSA	36.7
MR	86.2212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.59736
PM7_Total_Energy_ev	-2936.60176
PM7_Electronic_Energy_ev	-22897.7528
PM7_Dipole_Debye	9.49852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.084
PM7_LUMO_Energy_ev	-3.434
PM7_COSMO_Area_square_ang	289.98
PM7_COSMO_Volue_cubic_ang	340.2
PM7_Electron_Affinity_ev	3.434
PM7_Ionization_Energy_ev	12.084
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-7.759
PM7_Electronigativity_ev	7.759
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	6.959778150289018
OPENEYE_Name	(~{E})-4-[(3~{S},3~{a}~{S},8~{b}~{S})-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-8~{b}-yl]-2-methyl-but-2-en-1-ol
SMILES	c1ccc2c(c1)C3(CC[NH+](C3N2)C)CC=C(C)CO
Canonical_SMILES	OC/C(=C/C[C@@]12CC[N@@H+]([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/p+1/fC16H23N2O/h18H/q+1
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/p+1/b12-7+/t15-,16-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,7,15,9,10,16,8,5,6,11,12,17,18,19/F:m/rA:42cCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;4.4543,-.1654,0;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;3.4432,.9743,0;2.973,3.4454,0;2.8669,4.4397,0;3.4171,3.9956,0;4.943,-.0594,0;4.5604,-.6541,0;3.9657,-.2715,0;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;4.7392,.8662,0;
Duplicates	ChEBI185964_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185964_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185964_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185964_s0_p7.sdf