CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194240 (2536837)

Formula C₂₉H₃₄N₄O

MW 454.61

InChIKey CRPGOGDZLHLJHH-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 6.0172

PSA 67.77

MR 134.704

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.82631

PM7_Total_Energy_ev -5060.77349

PM7_Electronic_Energy_ev -49060.77584

PM7_Dipole_Debye 3.50592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 461.37

PM7_COSMO_Volue_cubic_ang 571.03

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 3.0548836673577515

OPENEYE_Name ~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-pyrimidin-5-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)c6cncnc6

Canonical_SMILES O=C(c1cccnc1)N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2cncnc2)C)C1)C

InChI 1/C29H34N4O/c1-28-11-9-22(33-27(34)19-4-3-13-30-15-19)14-21(28)5-6-23-25-8-7-24(20-16-31-18-32-17-20)29(25,2)12-10-26(23)28/h3-5,7,13,15-18,22-23,25-26H,6,8-12,14H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H34N4O/c1-28-11-9-22(33-27(34)19-4-3-13-30-15-19)14-21(28)5-6-23-25-8-7-24(20-16-31-18-32-17-20)29(25,2)12-10-26(23)28/h3-5,7,13,15-18,22-23,25-26H,6,8-12,14H2,1-2H3,(H,33,34)/t22-,23-,25-,26-,28-,29+/m0/s1

AuxInfo 1/1/N:29,28,1,2,11,16,10,15,19,18,21,20,3,17,6,4,5,7,9,8,13,25,23,12,22,24,14,27,26,30,31,32,33,34/E:(16,17)(31,32)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s5;s2d6;;;s8d10;d11;s9;s10;s11;s13;;;s18;s19;s15;s16s22;s18s23;s17s19;s12s20s22;s13s21s24;s26;s27;d3s6;s4d7;d5s7;s14s25;d14;s1;s2;s3;s4;s5;s6;s7;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s29;s33;/rC:-.8675,.4975,0;;-.8675,1.5027,0;7.6741,-7.0957,0;7.3647,-8.803,0;.8675,1.5027,0;8.9978,-8.2169,0;7.0244,-7.8627,0;.8675,.4975,0;4.6437,-8.3229,0;2.2938,-4.3552,0;5.302,-7.5532,0;2.9382,-3.5906,0;1.7328,-.0038,0;3.6498,-8.1429,0;2.6329,-5.3013,0;2.6022,-2.6471,0;5.2658,-4.8826,0;4.2353,-2.0589,0;5.6066,-5.8356,0;4.5816,-3.003,0;3.9607,-6.427,0;3.6216,-5.4802,0;4.2736,-4.7088,0;3.2456,-1.881,0;4.9545,-6.607,0;3.9281,-3.7673,0;4.311,-7.3725,0;3.5914,-2.8257,0;0,2.0104,0;8.6639,-7.2691,0;8.3482,-8.9839,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;7.5039,-6.6256,0;7.0415,-9.1845,0;1.3012,1.7514,0;9.4896,-8.3075,0;4.8114,-8.794,0;1.8017,-4.2667,0;3.5606,-8.6348,0;3.1578,-8.0537,0;2.6305,-5.8013,0;2.14,-5.3858,0;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;6.0409,-5.5877,0;5.9264,-6.22,0;5.015,-2.7537,0;4.9009,-3.3878,0;3.4624,-6.4681,0;4.1136,-5.5692,0;3.7813,-4.6217,0;3.4178,-1.4115,0;3.9283,-7.0508,0;4.6938,-7.6942,0;3.9893,-7.7553,0;3.1206,-2.994,0;4.0623,-2.6574,0;3.4231,-2.3549,0;1.298,-1.2531,0;

Duplicates CHEMBL5194240

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194240.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194240.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194240.sdf

Formula	C₂₉H₃₄N₄O
MW	454.61
InChIKey	CRPGOGDZLHLJHH-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	6.0172
PSA	67.77
MR	134.704
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.82631
PM7_Total_Energy_ev	-5060.77349
PM7_Electronic_Energy_ev	-49060.77584
PM7_Dipole_Debye	3.50592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	461.37
PM7_COSMO_Volue_cubic_ang	571.03
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	3.0548836673577515
OPENEYE_Name	~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-pyrimidin-5-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)c6cncnc6
Canonical_SMILES	O=C(c1cccnc1)N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2cncnc2)C)C1)C
InChI	1/C29H34N4O/c1-28-11-9-22(33-27(34)19-4-3-13-30-15-19)14-21(28)5-6-23-25-8-7-24(20-16-31-18-32-17-20)29(25,2)12-10-26(23)28/h3-5,7,13,15-18,22-23,25-26H,6,8-12,14H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H34N4O/c1-28-11-9-22(33-27(34)19-4-3-13-30-15-19)14-21(28)5-6-23-25-8-7-24(20-16-31-18-32-17-20)29(25,2)12-10-26(23)28/h3-5,7,13,15-18,22-23,25-26H,6,8-12,14H2,1-2H3,(H,33,34)/t22-,23-,25-,26-,28-,29+/m0/s1
AuxInfo	1/1/N:29,28,1,2,11,16,10,15,19,18,21,20,3,17,6,4,5,7,9,8,13,25,23,12,22,24,14,27,26,30,31,32,33,34/E:(16,17)(31,32)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s5;s2d6;;;s8d10;d11;s9;s10;s11;s13;;;s18;s19;s15;s16s22;s18s23;s17s19;s12s20s22;s13s21s24;s26;s27;d3s6;s4d7;d5s7;s14s25;d14;s1;s2;s3;s4;s5;s6;s7;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s29;s33;/rC:-.8675,.4975,0;;-.8675,1.5027,0;7.6741,-7.0957,0;7.3647,-8.803,0;.8675,1.5027,0;8.9978,-8.2169,0;7.0244,-7.8627,0;.8675,.4975,0;4.6437,-8.3229,0;2.2938,-4.3552,0;5.302,-7.5532,0;2.9382,-3.5906,0;1.7328,-.0038,0;3.6498,-8.1429,0;2.6329,-5.3013,0;2.6022,-2.6471,0;5.2658,-4.8826,0;4.2353,-2.0589,0;5.6066,-5.8356,0;4.5816,-3.003,0;3.9607,-6.427,0;3.6216,-5.4802,0;4.2736,-4.7088,0;3.2456,-1.881,0;4.9545,-6.607,0;3.9281,-3.7673,0;4.311,-7.3725,0;3.5914,-2.8257,0;0,2.0104,0;8.6639,-7.2691,0;8.3482,-8.9839,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;7.5039,-6.6256,0;7.0415,-9.1845,0;1.3012,1.7514,0;9.4896,-8.3075,0;4.8114,-8.794,0;1.8017,-4.2667,0;3.5606,-8.6348,0;3.1578,-8.0537,0;2.6305,-5.8013,0;2.14,-5.3858,0;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;6.0409,-5.5877,0;5.9264,-6.22,0;5.015,-2.7537,0;4.9009,-3.3878,0;3.4624,-6.4681,0;4.1136,-5.5692,0;3.7813,-4.6217,0;3.4178,-1.4115,0;3.9283,-7.0508,0;4.6938,-7.6942,0;3.9893,-7.7553,0;3.1206,-2.994,0;4.0623,-2.6574,0;3.4231,-2.3549,0;1.298,-1.2531,0;
Duplicates	CHEMBL5194240
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194240.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194240.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194240.sdf