CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105886_p0_t0 (6139)

Formula C₁₆H₁₈N₄O

MW 282.34

InChIKey AMEHQIIGDDNJQZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 3.1943

PSA 83.8

MR 83.8833

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.33601

PM7_Total_Energy_ev -3246.67083

PM7_Electronic_Energy_ev -23221.12004

PM7_Dipole_Debye 8.18517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 318.2

PM7_COSMO_Volue_cubic_ang 341.52

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 7.128

PM7_Global_Hardness_ev 3.564

PM7_Global_Softness_ev 0.28058361391694725

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -0.891

PM7_Electrophilicity_ev 3.1387345679012344

OPENEYE_Name ~{N}-(3-aminopropyl)-1-methyl-2~{H}-pyrido[3,4-b]indole-3-carboxamide

SMILES c1ccc2c(c1)c-3cc([nH]c(c3n2)C)C(=O)NCCCN

Canonical_SMILES NCCCNC(=O)c1[nH]c(C)c2c(c1)c1ccccc1n2

InChI 1/C16H18N4O/c1-10-15-12(11-5-2-3-6-13(11)20-15)9-14(19-10)16(21)18-8-4-7-17/h2-3,5-6,9,19H,4,7-8,17H2,1H3,(H,18,21)/f/h18H

InChI_3D 1S/C16H18N4O/c1-10-15-12(11-5-2-3-6-13(11)20-15)9-14(19-10)16(21)18-8-4-7-17/h2-3,5-6,9,19H,4,7-8,17H2,1H3,(H,18,21)

AuxInfo 1/1/N:13,1,2,14,3,4,15,16,5,10,6,7,11,9,8,12,19,20,18,17,21/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s3;s5d6;s7;d5;d8;s4s6;s9;s10;;s14;s14;s8d11;s9s10;s15;s12s16;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s19;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;1.3429,1.4971,0;4.9782,-.7423,0;4.2571,2.6558,0;7.2938,-2.022,0;7.9625,-2.7656,0;6.6251,-1.2785,0;2.1552,2.0893,0;4.6201,.9615,0;8.6312,-3.5091,0;5.9565,-.5349,0;4.6686,-1.6931,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;6.922,-2.3564,0;7.6656,-1.6877,0;8.3343,-2.4312,0;7.5907,-3.0999,0;6.2534,-1.6128,0;6.9969,-.9441,0;5.109,1.0662,0;9.1203,-3.4055,0;8.4764,-3.9846,0;6.1112,-.0595,0;

Duplicates CHEMBL105886_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105886_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105886_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105886_p0_t0.sdf

Formula	C₁₆H₁₈N₄O
MW	282.34
InChIKey	AMEHQIIGDDNJQZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	3.1943
PSA	83.8
MR	83.8833
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.33601
PM7_Total_Energy_ev	-3246.67083
PM7_Electronic_Energy_ev	-23221.12004
PM7_Dipole_Debye	8.18517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	318.2
PM7_COSMO_Volue_cubic_ang	341.52
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	7.128
PM7_Global_Hardness_ev	3.564
PM7_Global_Softness_ev	0.28058361391694725
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-0.891
PM7_Electrophilicity_ev	3.1387345679012344
OPENEYE_Name	~{N}-(3-aminopropyl)-1-methyl-2~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc2c(c1)c-3cc([nH]c(c3n2)C)C(=O)NCCCN
Canonical_SMILES	NCCCNC(=O)c1[nH]c(C)c2c(c1)c1ccccc1n2
InChI	1/C16H18N4O/c1-10-15-12(11-5-2-3-6-13(11)20-15)9-14(19-10)16(21)18-8-4-7-17/h2-3,5-6,9,19H,4,7-8,17H2,1H3,(H,18,21)/f/h18H
InChI_3D	1S/C16H18N4O/c1-10-15-12(11-5-2-3-6-13(11)20-15)9-14(19-10)16(21)18-8-4-7-17/h2-3,5-6,9,19H,4,7-8,17H2,1H3,(H,18,21)
AuxInfo	1/1/N:13,1,2,14,3,4,15,16,5,10,6,7,11,9,8,12,19,20,18,17,21/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s3;s5d6;s7;d5;d8;s4s6;s9;s10;;s14;s14;s8d11;s9s10;s15;s12s16;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s19;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;1.3429,1.4971,0;4.9782,-.7423,0;4.2571,2.6558,0;7.2938,-2.022,0;7.9625,-2.7656,0;6.6251,-1.2785,0;2.1552,2.0893,0;4.6201,.9615,0;8.6312,-3.5091,0;5.9565,-.5349,0;4.6686,-1.6931,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;6.922,-2.3564,0;7.6656,-1.6877,0;8.3343,-2.4312,0;7.5907,-3.0999,0;6.2534,-1.6128,0;6.9969,-.9441,0;5.109,1.0662,0;9.1203,-3.4055,0;8.4764,-3.9846,0;6.1112,-.0595,0;
Duplicates	CHEMBL105886_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105886_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105886_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105886_p0_t0.sdf