CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189030 (2531061)

Formula C₂₉H₃₆N₂O₂

MW 444.62

InChIKey FGMCPCDHASGKBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 7.4728

PSA 47.02

MR 142.509

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.25094

PM7_Total_Energy_ev -5010.03357

PM7_Electronic_Energy_ev -49842.85569

PM7_Dipole_Debye 5.41043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.893

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 472.62

PM7_COSMO_Volue_cubic_ang 602.09

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 7.893

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.1135

PM7_Electronigativity_ev 4.1135

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 2.2385080367773513

OPENEYE_Name 3-methoxy-5-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-11~{H}-benzo[b][1,4]benzodiazepin-6-one

SMILES c1ccc2c(c1)C(=O)N(c3cc(ccc3N2)OC)CC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES COc1ccc2c(c1)n(C/C=C(/CC/C=C(/CCC=C(C)C)C)C)c(=O)c1c([nH]2)cccc1

InChI 1/C29H36N2O2/c1-21(2)10-8-11-22(3)12-9-13-23(4)18-19-31-28-20-24(33-5)16-17-27(28)30-26-15-7-6-14-25(26)29(31)32/h6-7,10,12,14-18,20,30H,8-9,11,13,19H2,1-5H3

InChI_3D 1S/C29H36N2O2/c1-21(2)10-8-11-22(3)12-9-13-23(4)18-19-31-28-20-24(33-5)16-17-27(28)30-26-15-7-6-14-25(26)29(31)32/h6-7,10,12,14-18,20,30H,8-9,11,13,19H2,1-5H3/b22-12+,23-18+

AuxInfo 1/0/N:20,21,22,23,24,1,2,25,26,14,28,15,29,3,4,6,5,16,27,7,17,18,19,12,8,9,10,11,13,30,31,32,33/E:(1,2)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8;;;;d14;w15;w16;s17;s17;s18;s19;;s14;s15;s16;s18s25;s19s26;s9s10;s11s13s27;d13;s12s24;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;1.6999,.3997,0;1.9312,-.584,0;3.7517,-.5772,0;3.962,.4062,0;5.6612,.0428,0;2.3292,1.193,0;9.1182,9.2317,0;6.8214,6.4523,0;4.5246,3.673,0;10.1153,9.3071,0;7.8186,6.5278,0;5.5218,3.7484,0;10.6793,8.4813,0;10.5485,10.2084,0;8.3825,5.702,0;6.0857,2.9226,0;8.0684,-.0909,0;8.685,8.3304,0;6.3882,5.551,0;4.0914,2.7717,0;8.2518,7.4291,0;5.955,4.6497,0;2.8446,-1.0154,0;3.3333,1.1944,0;1.8935,2.0931,0;7.3267,.5799,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;8.8362,9.6446,0;6.5394,6.8652,0;4.2427,4.0859,0;10.2664,8.1994,0;11.0922,8.7633,0;10.9612,8.0684,0;10.9992,9.9918,0;10.0979,10.425,0;10.7651,10.6591,0;7.9696,5.42,0;8.7954,5.9839,0;8.6645,5.2891,0;5.6728,2.6406,0;6.4986,3.2046,0;6.3677,2.5097,0;7.733,-.4617,0;8.4038,.2799,0;8.4392,-.4263,0;8.2343,8.547,0;9.1356,8.1138,0;5.9375,5.7676,0;6.8388,5.3344,0;4.5421,2.5551,0;3.6408,2.9883,0;8.7024,7.2125,0;7.8011,7.6457,0;6.4056,4.4331,0;5.5043,4.8663,0;2.8468,-1.5154,0;

Duplicates CHEMBL5189030

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189030.sdf

Formula	C₂₉H₃₆N₂O₂
MW	444.62
InChIKey	FGMCPCDHASGKBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	7.4728
PSA	47.02
MR	142.509
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.25094
PM7_Total_Energy_ev	-5010.03357
PM7_Electronic_Energy_ev	-49842.85569
PM7_Dipole_Debye	5.41043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.893
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	472.62
PM7_COSMO_Volue_cubic_ang	602.09
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	7.893
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.1135
PM7_Electronigativity_ev	4.1135
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	2.2385080367773513
OPENEYE_Name	3-methoxy-5-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-11~{H}-benzo[b][1,4]benzodiazepin-6-one
SMILES	c1ccc2c(c1)C(=O)N(c3cc(ccc3N2)OC)CC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	COc1ccc2c(c1)n(C/C=C(/CC/C=C(/CCC=C(C)C)C)C)c(=O)c1c([nH]2)cccc1
InChI	1/C29H36N2O2/c1-21(2)10-8-11-22(3)12-9-13-23(4)18-19-31-28-20-24(33-5)16-17-27(28)30-26-15-7-6-14-25(26)29(31)32/h6-7,10,12,14-18,20,30H,8-9,11,13,19H2,1-5H3
InChI_3D	1S/C29H36N2O2/c1-21(2)10-8-11-22(3)12-9-13-23(4)18-19-31-28-20-24(33-5)16-17-27(28)30-26-15-7-6-14-25(26)29(31)32/h6-7,10,12,14-18,20,30H,8-9,11,13,19H2,1-5H3/b22-12+,23-18+
AuxInfo	1/0/N:20,21,22,23,24,1,2,25,26,14,28,15,29,3,4,6,5,16,27,7,17,18,19,12,8,9,10,11,13,30,31,32,33/E:(1,2)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8;;;;d14;w15;w16;s17;s17;s18;s19;;s14;s15;s16;s18s25;s19s26;s9s10;s11s13s27;d13;s12s24;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;1.6999,.3997,0;1.9312,-.584,0;3.7517,-.5772,0;3.962,.4062,0;5.6612,.0428,0;2.3292,1.193,0;9.1182,9.2317,0;6.8214,6.4523,0;4.5246,3.673,0;10.1153,9.3071,0;7.8186,6.5278,0;5.5218,3.7484,0;10.6793,8.4813,0;10.5485,10.2084,0;8.3825,5.702,0;6.0857,2.9226,0;8.0684,-.0909,0;8.685,8.3304,0;6.3882,5.551,0;4.0914,2.7717,0;8.2518,7.4291,0;5.955,4.6497,0;2.8446,-1.0154,0;3.3333,1.1944,0;1.8935,2.0931,0;7.3267,.5799,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;8.8362,9.6446,0;6.5394,6.8652,0;4.2427,4.0859,0;10.2664,8.1994,0;11.0922,8.7633,0;10.9612,8.0684,0;10.9992,9.9918,0;10.0979,10.425,0;10.7651,10.6591,0;7.9696,5.42,0;8.7954,5.9839,0;8.6645,5.2891,0;5.6728,2.6406,0;6.4986,3.2046,0;6.3677,2.5097,0;7.733,-.4617,0;8.4038,.2799,0;8.4392,-.4263,0;8.2343,8.547,0;9.1356,8.1138,0;5.9375,5.7676,0;6.8388,5.3344,0;4.5421,2.5551,0;3.6408,2.9883,0;8.7024,7.2125,0;7.8011,7.6457,0;6.4056,4.4331,0;5.5043,4.8663,0;2.8468,-1.5154,0;
Duplicates	CHEMBL5189030
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189030.sdf