CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3477 (1287)

Formula C₁₉H₁₆N₂O₂

MW 304.35

InChIKey BHOQLEQHXKFSAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 4.0211

PSA 58.14

MR 91.5677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.81726

PM7_Total_Energy_ev -3511.61649

PM7_Electronic_Energy_ev -25719.74699

PM7_Dipole_Debye 2.40018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.205

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 321.39

PM7_COSMO_Volue_cubic_ang 361.64

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.205

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 2.6510081721147434

OPENEYE_Name 4-[(6-methoxy-9~{H}-pyrido[3,4-b]indol-1-yl)methyl]phenol

SMILES c1cc(ccc1Cc2c3c(ccn2)c4cc(ccc4[nH]3)OC)O

Canonical_SMILES COc1ccc2c(c1)c1ccnc(c1[nH]2)Cc1ccc(cc1)O

InChI 1/C19H16N2O2/c1-23-14-6-7-17-16(11-14)15-8-9-20-18(19(15)21-17)10-12-2-4-13(22)5-3-12/h2-9,11,21-22H,10H2,1H3

InChI_3D 1S/C19H16N2O2/c1-23-14-6-7-17-16(11-14)15-8-9-20-18(19(15)21-17)10-12-2-4-13(22)5-3-12/h2-9,11,21-22H,10H2,1H3

AuxInfo 1/0/N:18,1,2,4,5,6,3,7,9,19,8,12,15,16,10,11,13,17,14,20,21,22,23/E:(2,3)(4,5)/rA:39nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7;s8s10;s1d2;s3d11;d10;s4d5;s6d8;s14;;s12s17;s9d17;s13s14;s15;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s21;s22;/rC:3.8936,4.3478,0;5.5441,3.8128,0;.3605,1.7075,0;4.2036,5.304,0;5.854,4.769,0;-.3143,.9606,0;3.3258,-.2052,0;.9816,-.2059,0;4.3095,.0013,0;2.6563,.5419,0;1.6513,.5386,0;4.5654,3.607,0;1.3429,1.4971,0;2.9705,1.497,0;5.1854,5.5195,0;;3.9487,1.7045,0;-1.646,-.5391,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;5.4937,6.4707,0;-.6674,-.7447,0;3.4048,4.2428,0;5.8784,3.441,0;.2068,2.1833,0;3.8677,5.6744,0;6.3433,4.8718,0;-.8034,1.0645,0;3.1701,-.6804,0;1.1369,-.6812,0;4.6438,-.3705,0;-1.7488,-1.0284,0;-1.5432,-.0498,0;-2.1353,-.4363,0;4.7327,2.5016,0;3.7814,2.8099,0;2.1548,2.5893,0;5.1589,6.8421,0;

Duplicates ChEBI3477

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3477.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3477.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3477.sdf

Formula	C₁₉H₁₆N₂O₂
MW	304.35
InChIKey	BHOQLEQHXKFSAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	4.0211
PSA	58.14
MR	91.5677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.81726
PM7_Total_Energy_ev	-3511.61649
PM7_Electronic_Energy_ev	-25719.74699
PM7_Dipole_Debye	2.40018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.205
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	321.39
PM7_COSMO_Volue_cubic_ang	361.64
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.205
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	2.6510081721147434
OPENEYE_Name	4-[(6-methoxy-9~{H}-pyrido[3,4-b]indol-1-yl)methyl]phenol
SMILES	c1cc(ccc1Cc2c3c(ccn2)c4cc(ccc4[nH]3)OC)O
Canonical_SMILES	COc1ccc2c(c1)c1ccnc(c1[nH]2)Cc1ccc(cc1)O
InChI	1/C19H16N2O2/c1-23-14-6-7-17-16(11-14)15-8-9-20-18(19(15)21-17)10-12-2-4-13(22)5-3-12/h2-9,11,21-22H,10H2,1H3
InChI_3D	1S/C19H16N2O2/c1-23-14-6-7-17-16(11-14)15-8-9-20-18(19(15)21-17)10-12-2-4-13(22)5-3-12/h2-9,11,21-22H,10H2,1H3
AuxInfo	1/0/N:18,1,2,4,5,6,3,7,9,19,8,12,15,16,10,11,13,17,14,20,21,22,23/E:(2,3)(4,5)/rA:39nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7;s8s10;s1d2;s3d11;d10;s4d5;s6d8;s14;;s12s17;s9d17;s13s14;s15;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s21;s22;/rC:3.8936,4.3478,0;5.5441,3.8128,0;.3605,1.7075,0;4.2036,5.304,0;5.854,4.769,0;-.3143,.9606,0;3.3258,-.2052,0;.9816,-.2059,0;4.3095,.0013,0;2.6563,.5419,0;1.6513,.5386,0;4.5654,3.607,0;1.3429,1.4971,0;2.9705,1.497,0;5.1854,5.5195,0;;3.9487,1.7045,0;-1.646,-.5391,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;5.4937,6.4707,0;-.6674,-.7447,0;3.4048,4.2428,0;5.8784,3.441,0;.2068,2.1833,0;3.8677,5.6744,0;6.3433,4.8718,0;-.8034,1.0645,0;3.1701,-.6804,0;1.1369,-.6812,0;4.6438,-.3705,0;-1.7488,-1.0284,0;-1.5432,-.0498,0;-2.1353,-.4363,0;4.7327,2.5016,0;3.7814,2.8099,0;2.1548,2.5893,0;5.1589,6.8421,0;
Duplicates	ChEBI3477
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3477.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3477.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3477.sdf