CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186786 (2528651)

Formula C₂₇H₃₃N₃O

MW 415.58

InChIKey NYGFOMYEXWBJHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 4.78468

PSA 59.62

MR 131.434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.53189

PM7_Total_Energy_ev -4614.35741

PM7_Electronic_Energy_ev -44070.07608

PM7_Dipole_Debye 7.03989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 428.07

PM7_COSMO_Volue_cubic_ang 528.21

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.461453656678517

OPENEYE_Name 4-[(1~{R},2~{S},4~{S},9~{S},12~{S},13~{R},16~{S})-16-hydroxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-7,18-dien-6-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)N2CC3C(=N2)C4(CCC5C(C4C3)CC=C6C5(CCC(C6)O)C)C

Canonical_SMILES N#Cc1ccc(cc1)N1C[C@H]2C(=N1)[C@@]1([C@@H](C2)[C@@H]2CC=C3[C@]([C@H]2CC1)(C)CC[C@@H](C3)O)C

InChI 1/C27H33N3O/c1-26-11-9-21(31)14-19(26)5-8-22-23(26)10-12-27(2)24(22)13-18-16-30(29-25(18)27)20-6-3-17(15-28)4-7-20/h3-7,18,21-24,31H,8-14,16H2,1-2H3

InChI_3D 1S/C27H33N3O/c1-26-11-9-21(31)14-19(26)5-8-22-23(26)10-12-27(2)24(22)13-18-16-30(29-25(18)27)20-6-3-17(15-28)4-7-20/h3-7,18,21-24,31H,8-14,16H2,1-2H3/t18-,21-,22+,23-,24-,26-,27-/m0/s1

AuxInfo 1/0/N:26,27,2,3,8,4,5,11,14,13,15,16,17,12,1,18,6,19,9,7,23,20,21,22,10,24,25,28,29,30,31/E:(3,4)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;d8;;s8;s9;;;s14;s13;;;s10s17s18;s11;s13s20;s17s20;s12s14;s9s15s21;s10s16s22;s24;s25;t1;d10;s7s18s29;s23;s2;s3;s4;s5;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s31;/rC:10.1049,5.6981,0;9.4032,4.1161,0;8.3835,5.5198,0;8.5899,3.5253,0;7.5702,4.9291,0;9.2958,5.1103,0;7.6693,3.9288,0;2.6038,-.4989,0;1.7371,0,0;5.3053,2.836,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5197,0;0,1.0111,0;.8679,1.5136,0;3.4743,3.0237,0;5.311,1.1991,0;6.86,2.3306,0;5.899,2.0186,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;;1.7358,1.0056,0;4.3442,2.5202,0;.8686,.5076,0;4.5252,4.2608,0;10.914,6.2858,0;5.8993,3.6533,0;6.8602,3.3411,0;-.5953,-1.6456,0;9.8602,3.9133,0;8.332,6.0172,0;8.6436,3.0282,0;7.114,5.1338,0;2.6038,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4318,0;2.4257,2.9896,0;-.4924,.9241,0;-.1714,1.4808,0;.547,1.897,0;1.1907,1.8955,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;7.3573,2.3828,0;6.9638,1.8415,0;6.0536,2.4941,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.0279,4.3125,0;5.0225,4.2091,0;4.5769,4.7581,0;-1.0876,-1.7334,0;

Duplicates CHEMBL5186786

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186786.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186786.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186786.sdf

Formula	C₂₇H₃₃N₃O
MW	415.58
InChIKey	NYGFOMYEXWBJHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	4.78468
PSA	59.62
MR	131.434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.53189
PM7_Total_Energy_ev	-4614.35741
PM7_Electronic_Energy_ev	-44070.07608
PM7_Dipole_Debye	7.03989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	428.07
PM7_COSMO_Volue_cubic_ang	528.21
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.461453656678517
OPENEYE_Name	4-[(1~{R},2~{S},4~{S},9~{S},12~{S},13~{R},16~{S})-16-hydroxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-7,18-dien-6-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)N2CC3C(=N2)C4(CCC5C(C4C3)CC=C6C5(CCC(C6)O)C)C
Canonical_SMILES	N#Cc1ccc(cc1)N1C[C@H]2C(=N1)[C@@]1([C@@H](C2)[C@@H]2CC=C3[C@]([C@H]2CC1)(C)CC[C@@H](C3)O)C
InChI	1/C27H33N3O/c1-26-11-9-21(31)14-19(26)5-8-22-23(26)10-12-27(2)24(22)13-18-16-30(29-25(18)27)20-6-3-17(15-28)4-7-20/h3-7,18,21-24,31H,8-14,16H2,1-2H3
InChI_3D	1S/C27H33N3O/c1-26-11-9-21(31)14-19(26)5-8-22-23(26)10-12-27(2)24(22)13-18-16-30(29-25(18)27)20-6-3-17(15-28)4-7-20/h3-7,18,21-24,31H,8-14,16H2,1-2H3/t18-,21-,22+,23-,24-,26-,27-/m0/s1
AuxInfo	1/0/N:26,27,2,3,8,4,5,11,14,13,15,16,17,12,1,18,6,19,9,7,23,20,21,22,10,24,25,28,29,30,31/E:(3,4)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;d8;;s8;s9;;;s14;s13;;;s10s17s18;s11;s13s20;s17s20;s12s14;s9s15s21;s10s16s22;s24;s25;t1;d10;s7s18s29;s23;s2;s3;s4;s5;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s31;/rC:10.1049,5.6981,0;9.4032,4.1161,0;8.3835,5.5198,0;8.5899,3.5253,0;7.5702,4.9291,0;9.2958,5.1103,0;7.6693,3.9288,0;2.6038,-.4989,0;1.7371,0,0;5.3053,2.836,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5197,0;0,1.0111,0;.8679,1.5136,0;3.4743,3.0237,0;5.311,1.1991,0;6.86,2.3306,0;5.899,2.0186,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;;1.7358,1.0056,0;4.3442,2.5202,0;.8686,.5076,0;4.5252,4.2608,0;10.914,6.2858,0;5.8993,3.6533,0;6.8602,3.3411,0;-.5953,-1.6456,0;9.8602,3.9133,0;8.332,6.0172,0;8.6436,3.0282,0;7.114,5.1338,0;2.6038,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4318,0;2.4257,2.9896,0;-.4924,.9241,0;-.1714,1.4808,0;.547,1.897,0;1.1907,1.8955,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;7.3573,2.3828,0;6.9638,1.8415,0;6.0536,2.4941,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.0279,4.3125,0;5.0225,4.2091,0;4.5769,4.7581,0;-1.0876,-1.7334,0;
Duplicates	CHEMBL5186786
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186786.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186786.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186786.sdf