CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3174_p7 (1073)

Formula C₁₇H₂₀N₃

MW 266.37

InChIKey DIZAFWUMCZPYGF-ODPFWPRYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.9433

PSA 33.12

MR 88.4194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.29088

PM7_Total_Energy_ev -2909.97368

PM7_Electronic_Energy_ev -22702.66551

PM7_Dipole_Debye 8.3945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.379

PM7_LUMO_Energy_ev -4.031

PM7_COSMO_Area_square_ang 292.41

PM7_COSMO_Volue_cubic_ang 332.54

PM7_Electron_Affinity_ev 4.031

PM7_Ionization_Energy_ev 11.379

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -7.705

PM7_Electronigativity_ev 7.705

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 8.079344719651607

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

SMILES c1ccc2c(c1)c3c(cnc(c3[nH]2)C)C4CCC[NH+]4C

Canonical_SMILES C[N@@H+]1CCC[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/p+1/fC17H20N3/h20H/q+1

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/p+1/t15-/m0/s1

AuxInfo 1/1/N:16,17,1,2,12,3,4,13,14,5,11,6,8,9,15,7,10,18,19,20/F:m/rA:40cCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHH/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;s20;/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;2.9467,-3.4817,0;2.2792,-2.7351,0;3.8606,-3.0758,0;2.781,-1.8682,0;4.2571,2.6558,0;5.5129,-2.0901,0;4.6201,.9615,0;2.1552,2.0893,0;3.7629,-2.0802,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;4.6438,-.3705,0;2.5415,-3.7745,0;3.196,-3.9151,0;1.8753,-2.4404,0;1.9437,-3.1057,0;4.0137,-3.5517,0;4.3502,-2.9742,0;2.3245,-1.664,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;5.5101,-2.5901,0;5.5157,-1.5901,0;6.0129,-2.0929,0;2.1548,2.5893,0;3.8174,-1.5831,0;

Duplicates ChEBI3174_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3174_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3174_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3174_p7.sdf

Formula	C₁₇H₂₀N₃
MW	266.37
InChIKey	DIZAFWUMCZPYGF-ODPFWPRYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.9433
PSA	33.12
MR	88.4194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.29088
PM7_Total_Energy_ev	-2909.97368
PM7_Electronic_Energy_ev	-22702.66551
PM7_Dipole_Debye	8.3945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.379
PM7_LUMO_Energy_ev	-4.031
PM7_COSMO_Area_square_ang	292.41
PM7_COSMO_Volue_cubic_ang	332.54
PM7_Electron_Affinity_ev	4.031
PM7_Ionization_Energy_ev	11.379
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-7.705
PM7_Electronigativity_ev	7.705
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	8.079344719651607
OPENEYE_Name	1-methyl-4-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3c(cnc(c3[nH]2)C)C4CCC[NH+]4C
Canonical_SMILES	C[N@@H+]1CCC[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/p+1/fC17H20N3/h20H/q+1
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/p+1/t15-/m0/s1
AuxInfo	1/1/N:16,17,1,2,12,3,4,13,14,5,11,6,8,9,15,7,10,18,19,20/F:m/rA:40cCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHH/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;s20;/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;2.9467,-3.4817,0;2.2792,-2.7351,0;3.8606,-3.0758,0;2.781,-1.8682,0;4.2571,2.6558,0;5.5129,-2.0901,0;4.6201,.9615,0;2.1552,2.0893,0;3.7629,-2.0802,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;4.6438,-.3705,0;2.5415,-3.7745,0;3.196,-3.9151,0;1.8753,-2.4404,0;1.9437,-3.1057,0;4.0137,-3.5517,0;4.3502,-2.9742,0;2.3245,-1.664,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;5.5101,-2.5901,0;5.5157,-1.5901,0;6.0129,-2.0929,0;2.1548,2.5893,0;3.8174,-1.5831,0;
Duplicates	ChEBI3174_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3174_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3174_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3174_p7.sdf