CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2215_p0 (499)

Formula C₁₅H₁₈N₂

MW 226.32

InChIKey NNDATQSUZGLGQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.8397

PSA 19.03

MR 74.8487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.01741

PM7_Total_Energy_ev -2457.29447

PM7_Electronic_Energy_ev -17943.95388

PM7_Dipole_Debye 2.13263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.16

PM7_LUMO_Energy_ev 0.068

PM7_COSMO_Area_square_ang 250.81

PM7_COSMO_Volue_cubic_ang 283.13

PM7_Electron_Affinity_ev -0.068

PM7_Ionization_Energy_ev 8.16

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.046

PM7_Electronigativity_ev 4.046

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 1.9895619834710745

OPENEYE_Name (6~{a}~{R},7~{R},10~{a}~{R})-7-methyl-6,6~{a},8,9,10,10~{a}-hexahydro-4~{H}-indolo[4,3-fg]quinoline

SMILES c1cc2c3c(c[nH]c3c1)CC4C2CCCN4C

Canonical_SMILES CN1CCC[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3

InChI 1/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3

InChI_3D 1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1

AuxInfo 1/0/N:15,1,10,2,11,3,12,9,4,7,13,6,8,14,5,16,17/rA:35cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;s7;;s10;s10;s6s11;s9s13;;s4s8;s12s14s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;/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;2.66,-.5097,0;0,1.0273,0;.8866,1.5462,0;;1.7733,1.0273,0;1.7746,0,0;.8863,-1.5084,0;5.3118,1.0353,0;.8866,-.5084,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;-.4922,.9395,0;-.1729,1.4965,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;1.3419,.2505,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;5.7419,1.2903,0;

Duplicates ChEBI2215_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2215_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2215_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2215_p0.sdf

Formula	C₁₅H₁₈N₂
MW	226.32
InChIKey	NNDATQSUZGLGQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.8397
PSA	19.03
MR	74.8487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.01741
PM7_Total_Energy_ev	-2457.29447
PM7_Electronic_Energy_ev	-17943.95388
PM7_Dipole_Debye	2.13263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.16
PM7_LUMO_Energy_ev	0.068
PM7_COSMO_Area_square_ang	250.81
PM7_COSMO_Volue_cubic_ang	283.13
PM7_Electron_Affinity_ev	-0.068
PM7_Ionization_Energy_ev	8.16
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.046
PM7_Electronigativity_ev	4.046
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	1.9895619834710745
OPENEYE_Name	(6~{a}~{R},7~{R},10~{a}~{R})-7-methyl-6,6~{a},8,9,10,10~{a}-hexahydro-4~{H}-indolo[4,3-fg]quinoline
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2CCCN4C
Canonical_SMILES	CN1CCC[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
InChI	1/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3
InChI_3D	1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1
AuxInfo	1/0/N:15,1,10,2,11,3,12,9,4,7,13,6,8,14,5,16,17/rA:35cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;s7;;s10;s10;s6s11;s9s13;;s4s8;s12s14s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;/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;2.66,-.5097,0;0,1.0273,0;.8866,1.5462,0;;1.7733,1.0273,0;1.7746,0,0;.8863,-1.5084,0;5.3118,1.0353,0;.8866,-.5084,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;-.4922,.9395,0;-.1729,1.4965,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;1.3419,.2505,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;5.7419,1.2903,0;
Duplicates	ChEBI2215_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2215_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2215_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2215_p0.sdf