CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190333 (2532540)

Formula C₃₁H₃₆N₂O₃

MW 484.64

InChIKey ULZZMPJXVPDYGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 6.3408

PSA 61.19

MR 141.795

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.79466

PM7_Total_Energy_ev -5550.3741

PM7_Electronic_Energy_ev -55603.09318

PM7_Dipole_Debye 4.7044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 480.87

PM7_COSMO_Volue_cubic_ang 605.98

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 3.08331981016534

OPENEYE_Name [(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate

SMILES c1ccc2c(c1)ncn2C3=C(CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C7CC7)C)C)C=O

Canonical_SMILES O=CC1=C(n2cnc3c2cccc3)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)C1CC1)C

InChI 1/C31H36N2O3/c1-30-13-11-22(36-29(35)19-7-8-19)16-21(30)9-10-23-24(30)12-14-31(2)25(23)15-20(17-34)28(31)33-18-32-26-5-3-4-6-27(26)33/h3-6,9,17-19,22-25H,7-8,10-16H2,1-2H3

InChI_3D 1S/C31H36N2O3/c1-30-13-11-22(36-29(35)19-7-8-19)16-21(30)9-10-23-24(30)12-14-31(2)25(23)15-20(17-34)28(31)33-18-32-26-5-3-4-6-27(26)33/h3-6,9,17-19,22-25H,7-8,10-16H2,1-2H3/t22-,23+,24-,25-,30-,31-/m0/s1

AuxInfo 1/0/N:30,31,1,2,3,4,17,18,8,14,20,19,21,22,15,16,12,5,23,9,10,27,24,26,25,6,7,11,13,28,29,32,33,34,35,36/E:(7,8)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;;d8;d9;s9;;s8;s9;s10;;s17;;;s20;s19;s13s17s18;s14;s15s24;s19s24;s16s20;s10s21s26;s11s22s25;s28;s29;d5s6;s5s7s11;d12;d13;s13s27;s1;s2;s3;s4;s5;s8;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;6.5802,4.8132,0;2.3298,3.0247,0;7.2501,4.0708,0;3.0029,2.2678,0;1.3509,2.8206,0;10.9675,4.7772,0;5.5968,4.606,0;2.6434,3.9849,0;8.2306,4.2754,0;10.9107,6.3101,0;11.8884,6.5201,0;5.6535,1.9405,0;8.5911,2.5774,0;7.6087,2.3627,0;4.6631,1.7325,0;11.5818,5.5663,0;5.2851,3.6507,0;4.301,3.4436,0;5.9607,2.8998,0;8.902,3.5337,0;6.9404,3.1141,0;3.9875,2.4835,0;7.919,3.3196,0;3.3166,3.225,0;2.6938,-.3126,0;2.6938,1.3168,0;.6846,3.5663,0;11.3438,3.8507,0;9.977,4.9146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;6.7349,5.2887,0;1.1945,2.3457,0;5.1018,4.6762,0;5.5801,5.1057,0;2.1681,4.1402,0;2.7986,4.4602,0;8.044,4.7393,0;8.6544,4.5406,0;10.7225,6.7734,0;10.487,6.0446,0;12.3837,6.4519,0;11.8697,7.0198,0;6.1488,1.8719,0;5.6709,1.4408,0;9.0864,2.5087,0;8.6104,2.0778,0;7.7968,1.8995,0;7.1841,2.0987,0;4.8496,1.2685,0;4.2387,1.468,0;12.0239,5.3326,0;5.13,3.1754,0;4.328,3.9428,0;6.1139,3.3758,0;9.3437,3.2993,0;8.0218,2.8303,0;7.8163,3.8089,0;8.4084,3.4223,0;2.9458,2.8896,0;3.6874,3.5605,0;2.9812,3.5958,0;

Duplicates CHEMBL5190333

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190333.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190333.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190333.sdf

Formula	C₃₁H₃₆N₂O₃
MW	484.64
InChIKey	ULZZMPJXVPDYGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	6.3408
PSA	61.19
MR	141.795
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.79466
PM7_Total_Energy_ev	-5550.3741
PM7_Electronic_Energy_ev	-55603.09318
PM7_Dipole_Debye	4.7044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	480.87
PM7_COSMO_Volue_cubic_ang	605.98
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	3.08331981016534
OPENEYE_Name	[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate
SMILES	c1ccc2c(c1)ncn2C3=C(CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C7CC7)C)C)C=O
Canonical_SMILES	O=CC1=C(n2cnc3c2cccc3)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)C1CC1)C
InChI	1/C31H36N2O3/c1-30-13-11-22(36-29(35)19-7-8-19)16-21(30)9-10-23-24(30)12-14-31(2)25(23)15-20(17-34)28(31)33-18-32-26-5-3-4-6-27(26)33/h3-6,9,17-19,22-25H,7-8,10-16H2,1-2H3
InChI_3D	1S/C31H36N2O3/c1-30-13-11-22(36-29(35)19-7-8-19)16-21(30)9-10-23-24(30)12-14-31(2)25(23)15-20(17-34)28(31)33-18-32-26-5-3-4-6-27(26)33/h3-6,9,17-19,22-25H,7-8,10-16H2,1-2H3/t22-,23+,24-,25-,30-,31-/m0/s1
AuxInfo	1/0/N:30,31,1,2,3,4,17,18,8,14,20,19,21,22,15,16,12,5,23,9,10,27,24,26,25,6,7,11,13,28,29,32,33,34,35,36/E:(7,8)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;;d8;d9;s9;;s8;s9;s10;;s17;;;s20;s19;s13s17s18;s14;s15s24;s19s24;s16s20;s10s21s26;s11s22s25;s28;s29;d5s6;s5s7s11;d12;d13;s13s27;s1;s2;s3;s4;s5;s8;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;6.5802,4.8132,0;2.3298,3.0247,0;7.2501,4.0708,0;3.0029,2.2678,0;1.3509,2.8206,0;10.9675,4.7772,0;5.5968,4.606,0;2.6434,3.9849,0;8.2306,4.2754,0;10.9107,6.3101,0;11.8884,6.5201,0;5.6535,1.9405,0;8.5911,2.5774,0;7.6087,2.3627,0;4.6631,1.7325,0;11.5818,5.5663,0;5.2851,3.6507,0;4.301,3.4436,0;5.9607,2.8998,0;8.902,3.5337,0;6.9404,3.1141,0;3.9875,2.4835,0;7.919,3.3196,0;3.3166,3.225,0;2.6938,-.3126,0;2.6938,1.3168,0;.6846,3.5663,0;11.3438,3.8507,0;9.977,4.9146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;6.7349,5.2887,0;1.1945,2.3457,0;5.1018,4.6762,0;5.5801,5.1057,0;2.1681,4.1402,0;2.7986,4.4602,0;8.044,4.7393,0;8.6544,4.5406,0;10.7225,6.7734,0;10.487,6.0446,0;12.3837,6.4519,0;11.8697,7.0198,0;6.1488,1.8719,0;5.6709,1.4408,0;9.0864,2.5087,0;8.6104,2.0778,0;7.7968,1.8995,0;7.1841,2.0987,0;4.8496,1.2685,0;4.2387,1.468,0;12.0239,5.3326,0;5.13,3.1754,0;4.328,3.9428,0;6.1139,3.3758,0;9.3437,3.2993,0;8.0218,2.8303,0;7.8163,3.8089,0;8.4084,3.4223,0;2.9458,2.8896,0;3.6874,3.5605,0;2.9812,3.5958,0;
Duplicates	CHEMBL5190333
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190333.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190333.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190333.sdf