CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3576_p0 (1384)

Formula C₁₆H₂₀N₂O

MW 256.35

InChIKey SAHHMCVYMGARBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.7251

PSA 48.05

MR 78.4482

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.10182

PM7_Total_Energy_ev -2901.79194

PM7_Electronic_Energy_ev -21397.93337

PM7_Dipole_Debye 3.17179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.019

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 292.19

PM7_COSMO_Volue_cubic_ang 328.07

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 8.019

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -3.925

PM7_Electronigativity_ev 3.925

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 1.8814881533952126

OPENEYE_Name (~{E})-2-methyl-3-[(4~{R},5~{R})-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol

SMILES c1cc2c3c(c[nH]c3c1)CC(C2C=C(C)CO)NC

Canonical_SMILES CN[C@@H]1Cc2c[nH]c3c2c([C@H]1/C=C(/CO)C)ccc3

InChI 1/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3

InChI_3D 1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1

AuxInfo 1/0/N:14,15,1,2,3,9,11,4,16,10,7,6,12,8,13,5,18,17,19/rA:39cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;w9;s7;s6s9;s11s12;s10;;s10;s4s8;s13s15;s16;s1;s2;s3;s4;s9;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;/rC:;.8707,-.4993,0;0,1.0089,0;2.6262,2.5061,0;1.7393,1.0052,0;1.7371,0,0;2.6132,1.498,0;.8707,1.5184,0;3.7206,-1.8527,0;3.3728,-2.7903,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;2.387,-2.9579,0;5.8443,-.4818,0;4.011,-3.5602,0;.8761,2.5245,0;5.2055,.2875,0;4.6491,-4.3302,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.9839,2.8555,0;4.2135,-1.7689,0;3.6547,1.4717,0;3.9771,.9141,0;2.2805,-.8867,0;3.6486,-.4783,0;2.3032,-2.465,0;2.4708,-3.4509,0;1.8941,-3.0418,0;5.4596,-.8012,0;6.229,-.1624,0;6.1637,-.8665,0;3.626,-3.8793,0;4.3959,-3.2412,0;.5254,2.8808,0;5.3789,.7565,0;4.4752,-4.799,0;

Duplicates ChEBI3576_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3576_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3576_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3576_p0.sdf

Formula	C₁₆H₂₀N₂O
MW	256.35
InChIKey	SAHHMCVYMGARBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.7251
PSA	48.05
MR	78.4482
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.10182
PM7_Total_Energy_ev	-2901.79194
PM7_Electronic_Energy_ev	-21397.93337
PM7_Dipole_Debye	3.17179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.019
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	292.19
PM7_COSMO_Volue_cubic_ang	328.07
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	8.019
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-3.925
PM7_Electronigativity_ev	3.925
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	1.8814881533952126
OPENEYE_Name	(~{E})-2-methyl-3-[(4~{R},5~{R})-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol
SMILES	c1cc2c3c(c[nH]c3c1)CC(C2C=C(C)CO)NC
Canonical_SMILES	CN[C@@H]1Cc2c[nH]c3c2c([C@H]1/C=C(/CO)C)ccc3
InChI	1/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3
InChI_3D	1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1
AuxInfo	1/0/N:14,15,1,2,3,9,11,4,16,10,7,6,12,8,13,5,18,17,19/rA:39cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;w9;s7;s6s9;s11s12;s10;;s10;s4s8;s13s15;s16;s1;s2;s3;s4;s9;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;/rC:;.8707,-.4993,0;0,1.0089,0;2.6262,2.5061,0;1.7393,1.0052,0;1.7371,0,0;2.6132,1.498,0;.8707,1.5184,0;3.7206,-1.8527,0;3.3728,-2.7903,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;2.387,-2.9579,0;5.8443,-.4818,0;4.011,-3.5602,0;.8761,2.5245,0;5.2055,.2875,0;4.6491,-4.3302,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.9839,2.8555,0;4.2135,-1.7689,0;3.6547,1.4717,0;3.9771,.9141,0;2.2805,-.8867,0;3.6486,-.4783,0;2.3032,-2.465,0;2.4708,-3.4509,0;1.8941,-3.0418,0;5.4596,-.8012,0;6.229,-.1624,0;6.1637,-.8665,0;3.626,-3.8793,0;4.3959,-3.2412,0;.5254,2.8808,0;5.3789,.7565,0;4.4752,-4.799,0;
Duplicates	ChEBI3576_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3576_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3576_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3576_p0.sdf