CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197724 (2540623)

Formula C₂₉H₃₆N₄O

MW 456.63

InChIKey HXODPWIKNOEWIM-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 6.1896

PSA 59.81

MR 136.161

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.10457

PM7_Total_Energy_ev -5087.80325

PM7_Electronic_Energy_ev -49858.05552

PM7_Dipole_Debye 4.98619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 470.08

PM7_COSMO_Volue_cubic_ang 574.43

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 2.9280379256965943

OPENEYE_Name ~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-(4-methylimidazol-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)n6cc(nc6)C

Canonical_SMILES Cc1ncn(c1)C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)NC(=O)c1cccnc1

InChI 1/C29H36N4O/c1-19-17-33(18-31-19)26-9-8-24-23-7-6-21-15-22(32-27(34)20-5-4-14-30-16-20)10-12-28(21,2)25(23)11-13-29(24,26)3/h4-6,9,14,16-18,22-25H,7-8,10-13,15H2,1-3H3,(H,32,34)/f/h32H

InChI_3D 1S/C29H36N4O/c1-19-17-33(18-31-19)26-9-8-24-23-7-6-21-15-22(32-27(34)20-5-4-14-30-16-20)10-12-28(21,2)25(23)11-13-29(24,26)3/h4-6,9,14,16-18,22-25H,7-8,10-13,15H2,1-3H3,(H,32,34)/t22-,23-,24-,25-,28-,29-/m0/s1

AuxInfo 1/1/N:27,28,29,1,2,9,14,15,10,18,17,19,20,3,16,4,5,6,8,7,11,24,21,22,23,12,13,25,26,30,31,33,32,34/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;;;d9;d10;s7;s9;s10;s11;;;s18;s17;s14;s15s21;s17s21;s16s18;s11s19s23;s12s20s22;s8;s25;s26;d3s4;d6s8;s5s6s12;s13s24;d13;s1;s2;s3;s4;s5;s6;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;6.7235,-8.6296,0;7.0124,-7.036,0;.8675,.4975,0;7.7148,-8.4978,0;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;8.4051,-9.2214,0;3.5914,-2.8257,0;4.311,-7.3725,0;0,2.0104,0;7.8934,-7.5125,0;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;6.4869,-9.0701,0;6.9458,-6.5404,0;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;8.7669,-8.8762,0;8.0433,-9.5665,0;8.7502,-9.5832,0;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 CHEMBL5197724

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197724.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197724.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197724.sdf

Formula	C₂₉H₃₆N₄O
MW	456.63
InChIKey	HXODPWIKNOEWIM-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	6.1896
PSA	59.81
MR	136.161
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.10457
PM7_Total_Energy_ev	-5087.80325
PM7_Electronic_Energy_ev	-49858.05552
PM7_Dipole_Debye	4.98619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	470.08
PM7_COSMO_Volue_cubic_ang	574.43
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	2.9280379256965943
OPENEYE_Name	~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-(4-methylimidazol-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)n6cc(nc6)C
Canonical_SMILES	Cc1ncn(c1)C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)NC(=O)c1cccnc1
InChI	1/C29H36N4O/c1-19-17-33(18-31-19)26-9-8-24-23-7-6-21-15-22(32-27(34)20-5-4-14-30-16-20)10-12-28(21,2)25(23)11-13-29(24,26)3/h4-6,9,14,16-18,22-25H,7-8,10-13,15H2,1-3H3,(H,32,34)/f/h32H
InChI_3D	1S/C29H36N4O/c1-19-17-33(18-31-19)26-9-8-24-23-7-6-21-15-22(32-27(34)20-5-4-14-30-16-20)10-12-28(21,2)25(23)11-13-29(24,26)3/h4-6,9,14,16-18,22-25H,7-8,10-13,15H2,1-3H3,(H,32,34)/t22-,23-,24-,25-,28-,29-/m0/s1
AuxInfo	1/1/N:27,28,29,1,2,9,14,15,10,18,17,19,20,3,16,4,5,6,8,7,11,24,21,22,23,12,13,25,26,30,31,33,32,34/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;;;d9;d10;s7;s9;s10;s11;;;s18;s17;s14;s15s21;s17s21;s16s18;s11s19s23;s12s20s22;s8;s25;s26;d3s4;d6s8;s5s6s12;s13s24;d13;s1;s2;s3;s4;s5;s6;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;6.7235,-8.6296,0;7.0124,-7.036,0;.8675,.4975,0;7.7148,-8.4978,0;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;8.4051,-9.2214,0;3.5914,-2.8257,0;4.311,-7.3725,0;0,2.0104,0;7.8934,-7.5125,0;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;6.4869,-9.0701,0;6.9458,-6.5404,0;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;8.7669,-8.8762,0;8.0433,-9.5665,0;8.7502,-9.5832,0;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	CHEMBL5197724
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197724.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197724.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197724.sdf