CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193269 (2535747)

Formula C₂₈H₃₃N₅O

MW 455.6

InChIKey MXAZCHPDDWQXFN-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 5.4122

PSA 80.66

MR 132.499

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.24549

PM7_Total_Energy_ev -5109.78674

PM7_Electronic_Energy_ev -49134.95858

PM7_Dipole_Debye 6.55827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -1.501

PM7_COSMO_Area_square_ang 457.53

PM7_COSMO_Volue_cubic_ang 567.13

PM7_Electron_Affinity_ev 1.501

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -5.5545

PM7_Electronigativity_ev 5.5545

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 3.8056581041075614

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]pyridazine-4-carboxamide

SMILES c1cnncc1C(=O)NC2CC3=CCC4C5CC=C(C5(CCC4C3(CC2)C)C)c6cncnc6

Canonical_SMILES O=C(c1ccnnc1)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/C28H33N5O/c1-27-10-7-21(33-26(34)18-9-12-31-32-16-18)13-20(27)3-4-22-24-6-5-23(19-14-29-17-30-15-19)28(24,2)11-8-25(22)27/h3,5,9,12,14-17,21-22,24-25H,4,6-8,10-11,13H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H33N5O/c1-27-10-7-21(33-26(34)18-9-12-31-32-16-18)13-20(27)3-4-22-24-6-5-23(19-14-29-17-30-15-19)28(24,2)11-8-25(22)27/h3,5,9,12,14-17,21-22,24-25H,4,6-8,10-11,13H2,1-2H3,(H,33,34)/t21-,22-,24-,25-,27-,28+/m0/s1

AuxInfo 1/1/N:28,27,10,15,9,14,18,17,1,20,19,2,16,3,4,5,6,8,7,12,24,22,11,21,23,13,26,25,29,30,31,32,33,34/E:(14,15)(29,30)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d5;;;s7d9;d10;s8;s9;s10;s12;;;s17;s18;s14;s15s21;s17s22;s16s18;s11s19s21;s12s20s23;s25;s26;s3d6;d4s6;s2;s5d31;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;s33;/rC:;0,1.0051,0;-8.2427,-.6351,0;-9.5682,-1.7547,0;1.7348,0,0;-9.8748,-.0469,0;-8.5835,-1.5806,0;.8674,-.4976,0;-7.795,-3.8737,0;-3.184,-3.9317,0;-7.4562,-2.9192,0;-2.8427,-2.9918,0;.8674,-2.2476,0;-7.1432,-4.6454,0;-4.1731,-4.1096,0;-1.8573,-2.8124,0;-5.1234,-1.6186,0;-2.1621,-1.1035,0;-6.1194,-1.7985,0;-3.153,-1.2743,0;-5.8111,-3.5201,0;-4.8214,-3.3418,0;-4.4779,-2.3919,0;-1.5142,-1.8726,0;-6.4628,-2.7485,0;-3.4896,-2.2219,0;-6.8054,-3.688,0;-2.5055,-2.044,0;-8.8867,.1365,0;-10.2155,-.9925,0;.8674,1.5126,0;1.7348,1.0051,0;.0014,-2.7476,0;1.7334,-2.7476,0;-.4327,-.2506,0;-.4337,1.2538,0;-7.7503,-.5481,0;-9.7377,-2.2251,0;2.1675,-.2506,0;-10.1985,.3342,0;-8.2869,-3.9633,0;-2.8618,-4.314,0;-7.5252,-4.968,0;-6.8206,-5.0274,0;-4.6054,-4.361,0;-4.0006,-4.5789,0;-1.8556,-3.3124,0;-1.3648,-2.8986,0;-4.6903,-1.3688,0;-5.2953,-1.1491,0;-1.729,-.8535,0;-2.3321,-.6333,0;-6.1211,-1.2985,0;-6.612,-1.7131,0;-3.153,-.7743,0;-3.6458,-1.1894,0;-5.5982,-3.9725,0;-5.1439,-2.9598,0;-4.1569,-2.7753,0;-1.1932,-1.4893,0;-7.2751,-3.5167,0;-6.3356,-3.8593,0;-6.9766,-4.1578,0;-2.4166,-2.5361,0;-2.5944,-1.552,0;-2.0135,-1.9551,0;.0014,-3.2476,0;

Duplicates CHEMBL5193269

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193269.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193269.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193269.sdf

Formula	C₂₈H₃₃N₅O
MW	455.6
InChIKey	MXAZCHPDDWQXFN-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	5.4122
PSA	80.66
MR	132.499
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.24549
PM7_Total_Energy_ev	-5109.78674
PM7_Electronic_Energy_ev	-49134.95858
PM7_Dipole_Debye	6.55827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-1.501
PM7_COSMO_Area_square_ang	457.53
PM7_COSMO_Volue_cubic_ang	567.13
PM7_Electron_Affinity_ev	1.501
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-5.5545
PM7_Electronigativity_ev	5.5545
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	3.8056581041075614
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]pyridazine-4-carboxamide
SMILES	c1cnncc1C(=O)NC2CC3=CCC4C5CC=C(C5(CCC4C3(CC2)C)C)c6cncnc6
Canonical_SMILES	O=C(c1ccnnc1)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/C28H33N5O/c1-27-10-7-21(33-26(34)18-9-12-31-32-16-18)13-20(27)3-4-22-24-6-5-23(19-14-29-17-30-15-19)28(24,2)11-8-25(22)27/h3,5,9,12,14-17,21-22,24-25H,4,6-8,10-11,13H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H33N5O/c1-27-10-7-21(33-26(34)18-9-12-31-32-16-18)13-20(27)3-4-22-24-6-5-23(19-14-29-17-30-15-19)28(24,2)11-8-25(22)27/h3,5,9,12,14-17,21-22,24-25H,4,6-8,10-11,13H2,1-2H3,(H,33,34)/t21-,22-,24-,25-,27-,28+/m0/s1
AuxInfo	1/1/N:28,27,10,15,9,14,18,17,1,20,19,2,16,3,4,5,6,8,7,12,24,22,11,21,23,13,26,25,29,30,31,32,33,34/E:(14,15)(29,30)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d5;;;s7d9;d10;s8;s9;s10;s12;;;s17;s18;s14;s15s21;s17s22;s16s18;s11s19s21;s12s20s23;s25;s26;s3d6;d4s6;s2;s5d31;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;s33;/rC:;0,1.0051,0;-8.2427,-.6351,0;-9.5682,-1.7547,0;1.7348,0,0;-9.8748,-.0469,0;-8.5835,-1.5806,0;.8674,-.4976,0;-7.795,-3.8737,0;-3.184,-3.9317,0;-7.4562,-2.9192,0;-2.8427,-2.9918,0;.8674,-2.2476,0;-7.1432,-4.6454,0;-4.1731,-4.1096,0;-1.8573,-2.8124,0;-5.1234,-1.6186,0;-2.1621,-1.1035,0;-6.1194,-1.7985,0;-3.153,-1.2743,0;-5.8111,-3.5201,0;-4.8214,-3.3418,0;-4.4779,-2.3919,0;-1.5142,-1.8726,0;-6.4628,-2.7485,0;-3.4896,-2.2219,0;-6.8054,-3.688,0;-2.5055,-2.044,0;-8.8867,.1365,0;-10.2155,-.9925,0;.8674,1.5126,0;1.7348,1.0051,0;.0014,-2.7476,0;1.7334,-2.7476,0;-.4327,-.2506,0;-.4337,1.2538,0;-7.7503,-.5481,0;-9.7377,-2.2251,0;2.1675,-.2506,0;-10.1985,.3342,0;-8.2869,-3.9633,0;-2.8618,-4.314,0;-7.5252,-4.968,0;-6.8206,-5.0274,0;-4.6054,-4.361,0;-4.0006,-4.5789,0;-1.8556,-3.3124,0;-1.3648,-2.8986,0;-4.6903,-1.3688,0;-5.2953,-1.1491,0;-1.729,-.8535,0;-2.3321,-.6333,0;-6.1211,-1.2985,0;-6.612,-1.7131,0;-3.153,-.7743,0;-3.6458,-1.1894,0;-5.5982,-3.9725,0;-5.1439,-2.9598,0;-4.1569,-2.7753,0;-1.1932,-1.4893,0;-7.2751,-3.5167,0;-6.3356,-3.8593,0;-6.9766,-4.1578,0;-2.4166,-2.5361,0;-2.5944,-1.552,0;-2.0135,-1.9551,0;.0014,-3.2476,0;
Duplicates	CHEMBL5193269
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193269.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193269.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193269.sdf