CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190728 (2532981)

Formula C₂₇H₃₃N₅O

MW 443.59

InChIKey MUKSXJIAKLJICY-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 5.2762

PSA 72.7

MR 128.99

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.37919

PM7_Total_Energy_ev -4986.95836

PM7_Electronic_Energy_ev -47736.60457

PM7_Dipole_Debye 3.51708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 448.34

PM7_COSMO_Volue_cubic_ang 551.05

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 3.056495126312147

OPENEYE_Name ~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]pyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)NC2CC3=CCC4C5CC=C(C5(CCC4C3(CC2)C)C)n6cncn6

Canonical_SMILES O=C(c1cccnc1)N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2cncn2)C)C1)C

InChI 1/C27H33N5O/c1-26-11-9-20(31-25(33)18-4-3-13-28-15-18)14-19(26)5-6-21-22-7-8-24(32-17-29-16-30-32)27(22,2)12-10-23(21)26/h3-5,8,13,15-17,20-23H,6-7,9-12,14H2,1-2H3,(H,31,33)/f/h31H

InChI_3D 1S/C27H33N5O/c1-26-11-9-20(31-25(33)18-4-3-13-28-15-18)14-19(26)5-6-21-22-7-8-24(32-17-29-16-30-32)27(22,2)12-10-23(21)26/h3-5,8,13,15-17,20-23H,6-7,9-12,14H2,1-2H3,(H,31,33)/t20-,21-,22-,23-,26-,27-/m0/s1

AuxInfo 1/1/N:26,27,1,2,8,13,14,9,17,16,18,19,3,15,4,5,6,7,10,23,20,21,22,11,12,24,25,28,29,30,32,31,33/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;;d8;d9;s7;s8;s9;s10;;;s17;s16;s13;s14s20;s16s20;s15s17;s10s18s22;s11s19s21;s24;s25;d3s4;s5d6;d5;s6s11s30;s12s23;d12;s1;s2;s3;s4;s5;s6;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s32;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;7.8934,-7.5125,0;6.7236,-8.6297,0;.8675,.4975,0;2.2938,-4.3552,0;4.6437,-8.3229,0;2.9382,-3.5906,0;5.302,-7.5532,0;1.7328,-.0038,0;2.6329,-5.3013,0;3.6498,-8.1429,0;2.6022,-2.6471,0;5.2658,-4.8826,0;4.2353,-2.0589,0;4.5816,-3.003,0;5.6066,-5.8356,0;3.6216,-5.4802,0;3.9607,-6.427,0;4.2736,-4.7088,0;3.2456,-1.881,0;3.9281,-3.7673,0;4.9545,-6.607,0;3.5914,-2.8257,0;4.311,-7.3725,0;0,2.0104,0;7.7148,-8.4979,0;7.0125,-7.0359,0;6.2863,-7.73,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.3441,-7.296,0;6.487,-9.0702,0;1.8017,-4.2667,0;4.8114,-8.794,0;2.6305,-5.8013,0;2.14,-5.3858,0;3.5606,-8.6348,0;3.1578,-8.0537,0;2.168,-2.895,0;2.2818,-2.2632,0;5.2664,-4.3826,0;5.7585,-4.7975,0;4.2361,-1.5589,0;4.7277,-1.9719,0;5.015,-2.7537,0;4.9009,-3.3878,0;6.0409,-5.5877,0;5.9264,-6.22,0;4.1136,-5.5692,0;3.4624,-6.4681,0;3.7813,-4.6217,0;3.4178,-1.4115,0;3.1206,-2.994,0;4.0623,-2.6574,0;3.4231,-2.3549,0;3.9283,-7.0508,0;4.6938,-7.6942,0;3.9893,-7.7553,0;1.298,-1.2531,0;

Duplicates CHEMBL5190728

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190728.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190728.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190728.sdf

Formula	C₂₇H₃₃N₅O
MW	443.59
InChIKey	MUKSXJIAKLJICY-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	5.2762
PSA	72.7
MR	128.99
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.37919
PM7_Total_Energy_ev	-4986.95836
PM7_Electronic_Energy_ev	-47736.60457
PM7_Dipole_Debye	3.51708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	448.34
PM7_COSMO_Volue_cubic_ang	551.05
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	3.056495126312147
OPENEYE_Name	~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)NC2CC3=CCC4C5CC=C(C5(CCC4C3(CC2)C)C)n6cncn6
Canonical_SMILES	O=C(c1cccnc1)N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2cncn2)C)C1)C
InChI	1/C27H33N5O/c1-26-11-9-20(31-25(33)18-4-3-13-28-15-18)14-19(26)5-6-21-22-7-8-24(32-17-29-16-30-32)27(22,2)12-10-23(21)26/h3-5,8,13,15-17,20-23H,6-7,9-12,14H2,1-2H3,(H,31,33)/f/h31H
InChI_3D	1S/C27H33N5O/c1-26-11-9-20(31-25(33)18-4-3-13-28-15-18)14-19(26)5-6-21-22-7-8-24(32-17-29-16-30-32)27(22,2)12-10-23(21)26/h3-5,8,13,15-17,20-23H,6-7,9-12,14H2,1-2H3,(H,31,33)/t20-,21-,22-,23-,26-,27-/m0/s1
AuxInfo	1/1/N:26,27,1,2,8,13,14,9,17,16,18,19,3,15,4,5,6,7,10,23,20,21,22,11,12,24,25,28,29,30,32,31,33/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;;d8;d9;s7;s8;s9;s10;;;s17;s16;s13;s14s20;s16s20;s15s17;s10s18s22;s11s19s21;s24;s25;d3s4;s5d6;d5;s6s11s30;s12s23;d12;s1;s2;s3;s4;s5;s6;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s32;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;7.8934,-7.5125,0;6.7236,-8.6297,0;.8675,.4975,0;2.2938,-4.3552,0;4.6437,-8.3229,0;2.9382,-3.5906,0;5.302,-7.5532,0;1.7328,-.0038,0;2.6329,-5.3013,0;3.6498,-8.1429,0;2.6022,-2.6471,0;5.2658,-4.8826,0;4.2353,-2.0589,0;4.5816,-3.003,0;5.6066,-5.8356,0;3.6216,-5.4802,0;3.9607,-6.427,0;4.2736,-4.7088,0;3.2456,-1.881,0;3.9281,-3.7673,0;4.9545,-6.607,0;3.5914,-2.8257,0;4.311,-7.3725,0;0,2.0104,0;7.7148,-8.4979,0;7.0125,-7.0359,0;6.2863,-7.73,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.3441,-7.296,0;6.487,-9.0702,0;1.8017,-4.2667,0;4.8114,-8.794,0;2.6305,-5.8013,0;2.14,-5.3858,0;3.5606,-8.6348,0;3.1578,-8.0537,0;2.168,-2.895,0;2.2818,-2.2632,0;5.2664,-4.3826,0;5.7585,-4.7975,0;4.2361,-1.5589,0;4.7277,-1.9719,0;5.015,-2.7537,0;4.9009,-3.3878,0;6.0409,-5.5877,0;5.9264,-6.22,0;4.1136,-5.5692,0;3.4624,-6.4681,0;3.7813,-4.6217,0;3.4178,-1.4115,0;3.1206,-2.994,0;4.0623,-2.6574,0;3.4231,-2.3549,0;3.9283,-7.0508,0;4.6938,-7.6942,0;3.9893,-7.7553,0;1.298,-1.2531,0;
Duplicates	CHEMBL5190728
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190728.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190728.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190728.sdf