CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4777_p7 (1945)

Formula C₁₆H₁₉N₂O

MW 255.34

InChIKey DAVNRFCJMIONPO-BNCZKMOQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

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 1.24

logP 2.1924

PSA 40.46

MR 81.3062

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.0191

PM7_Total_Energy_ev -2882.19841

PM7_Electronic_Energy_ev -21381.09961

PM7_Dipole_Debye 7.83191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.253

PM7_LUMO_Energy_ev -3.58

PM7_COSMO_Area_square_ang 277.41

PM7_COSMO_Volue_cubic_ang 312.32

PM7_Electron_Affinity_ev 3.58

PM7_Ionization_Energy_ev 11.253

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -7.4165

PM7_Electronigativity_ev 7.4165

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 7.168574514531474

OPENEYE_Name [(6~{a}~{R},7~{R},10~{a}~{R})-7-methyl-4,6,6~{a},7,8,10~{a}-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol

SMILES c1cc2c3c(c[nH]c3c1)CC4C2C=C(C[NH+]4C)CO

Canonical_SMILES OCC1=C[C@H]2[C@H]([N@@H+](C1)C)Cc1c3c2cccc3[nH]c1

InChI 1/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/p+1/fC16H19N2O/h18H/q+1

InChI_3D 1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/p+1/t13-,15-/m1/s1

AuxInfo 1/1/N:15,1,2,3,9,11,4,12,16,10,7,6,13,8,14,5,17,18,19/F:m/rA:38cCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;s7;s10;s6s9;s11s13;;s10;s4s8;s12s14s15;s16;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s19;s18;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;0,1.0273,0;2.66,-.5097,0;;1.7733,1.0273,0;1.7746,0,0;-.2373,-1.8498,0;-.8675,1.5247,0;5.3118,1.0353,0;.8866,-.5084,0;-1.735,2.0222,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;1.7736,1.5273,0;1.3419,.2505,0;.146,-2.1709,0;-.6205,-1.5287,0;-.5584,-2.2331,0;-1.1162,1.091,0;-.6188,1.9585,0;5.7419,1.2903,0;-2.1673,1.7709,0;1.2074,-.8919,0;

Duplicates ChEBI4777_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4777_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4777_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4777_p7.sdf

Formula	C₁₆H₁₉N₂O
MW	255.34
InChIKey	DAVNRFCJMIONPO-BNCZKMOQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
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	1.24
logP	2.1924
PSA	40.46
MR	81.3062
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.0191
PM7_Total_Energy_ev	-2882.19841
PM7_Electronic_Energy_ev	-21381.09961
PM7_Dipole_Debye	7.83191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.253
PM7_LUMO_Energy_ev	-3.58
PM7_COSMO_Area_square_ang	277.41
PM7_COSMO_Volue_cubic_ang	312.32
PM7_Electron_Affinity_ev	3.58
PM7_Ionization_Energy_ev	11.253
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-7.4165
PM7_Electronigativity_ev	7.4165
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	7.168574514531474
OPENEYE_Name	[(6~{a}~{R},7~{R},10~{a}~{R})-7-methyl-4,6,6~{a},7,8,10~{a}-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2C=C(C[NH+]4C)CO
Canonical_SMILES	OCC1=C[C@H]2[C@H]([N@@H+](C1)C)Cc1c3c2cccc3[nH]c1
InChI	1/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/p+1/fC16H19N2O/h18H/q+1
InChI_3D	1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/p+1/t13-,15-/m1/s1
AuxInfo	1/1/N:15,1,2,3,9,11,4,12,16,10,7,6,13,8,14,5,17,18,19/F:m/rA:38cCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;s7;s10;s6s9;s11s13;;s10;s4s8;s12s14s15;s16;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s19;s18;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;0,1.0273,0;2.66,-.5097,0;;1.7733,1.0273,0;1.7746,0,0;-.2373,-1.8498,0;-.8675,1.5247,0;5.3118,1.0353,0;.8866,-.5084,0;-1.735,2.0222,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;1.7736,1.5273,0;1.3419,.2505,0;.146,-2.1709,0;-.6205,-1.5287,0;-.5584,-2.2331,0;-1.1162,1.091,0;-.6188,1.9585,0;5.7419,1.2903,0;-2.1673,1.7709,0;1.2074,-.8919,0;
Duplicates	ChEBI4777_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4777_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4777_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4777_p7.sdf