CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3174_p0 (1072)

Formula C₁₇H₁₉N₃

MW 265.36

InChIKey DIZAFWUMCZPYGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.7291

PSA 31.92

MR 87.4567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.98889

PM7_Total_Energy_ev -2902.50241

PM7_Electronic_Energy_ev -22227.96692

PM7_Dipole_Debye 3.56277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 293.88

PM7_COSMO_Volue_cubic_ang 330.53

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.423

PM7_Electronigativity_ev 4.423

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 2.5061400204970536

OPENEYE_Name 1-methyl-4-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3c(cnc(c3[nH]2)C)C4CCCN4C

Canonical_SMILES CN1CCC[C@H]1c1cnc(c2c1c1ccccc1[nH]2)C

InChI 1/C17H19N3/c1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15,19H,5,8-9H2,1-2H3

InChI_3D 1S/C17H19N3/c1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15,19H,5,8-9H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:16,17,1,2,12,3,4,13,14,5,11,6,8,9,15,7,10,18,19,20/rA:39cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d5s7;d4s6;d7;s10;;s12;s12;s8s13;s11;;s5d11;s9s10;s14s15s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;3.3258,-.2052,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;3.864,-3.0756,0;3.76,-2.0795,0;2.9491,-3.4793,0;2.781,-1.8682,0;4.2571,2.6558,0;1.2833,-2.843,0;4.6201,.9615,0;2.1552,2.0893,0;2.2777,-2.7377,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;4.6438,-.3705,0;4.3532,-2.9724,0;4.0173,-3.5515,0;3.8134,-1.5824,0;4.26,-2.0803,0;3.1986,-3.9126,0;2.5448,-3.7735,0;2.3245,-1.664,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;1.2306,-2.3458,0;1.3359,-3.3402,0;.7861,-2.8957,0;2.1548,2.5893,0;

Duplicates ChEBI3174_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3174_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3174_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3174_p0.sdf

Formula	C₁₇H₁₉N₃
MW	265.36
InChIKey	DIZAFWUMCZPYGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.7291
PSA	31.92
MR	87.4567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.98889
PM7_Total_Energy_ev	-2902.50241
PM7_Electronic_Energy_ev	-22227.96692
PM7_Dipole_Debye	3.56277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	293.88
PM7_COSMO_Volue_cubic_ang	330.53
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.423
PM7_Electronigativity_ev	4.423
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	2.5061400204970536
OPENEYE_Name	1-methyl-4-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3c(cnc(c3[nH]2)C)C4CCCN4C
Canonical_SMILES	CN1CCC[C@H]1c1cnc(c2c1c1ccccc1[nH]2)C
InChI	1/C17H19N3/c1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15,19H,5,8-9H2,1-2H3
InChI_3D	1S/C17H19N3/c1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15,19H,5,8-9H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:16,17,1,2,12,3,4,13,14,5,11,6,8,9,15,7,10,18,19,20/rA:39cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d5s7;d4s6;d7;s10;;s12;s12;s8s13;s11;;s5d11;s9s10;s14s15s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;3.3258,-.2052,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;3.864,-3.0756,0;3.76,-2.0795,0;2.9491,-3.4793,0;2.781,-1.8682,0;4.2571,2.6558,0;1.2833,-2.843,0;4.6201,.9615,0;2.1552,2.0893,0;2.2777,-2.7377,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;4.6438,-.3705,0;4.3532,-2.9724,0;4.0173,-3.5515,0;3.8134,-1.5824,0;4.26,-2.0803,0;3.1986,-3.9126,0;2.5448,-3.7735,0;2.3245,-1.664,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;1.2306,-2.3458,0;1.3359,-3.3402,0;.7861,-2.8957,0;2.1548,2.5893,0;
Duplicates	ChEBI3174_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3174_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3174_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3174_p0.sdf