CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196644 (2539458)

Formula C₃₉H₅₆FNO₅

MW 637.87

InChIKey LOAZVEFXFKOCEE-HCXDKFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 107

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 9.18

logP 8.6803

PSA 92.7

MR 179.6

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.66052

PM7_Total_Energy_ev -7676.96926

PM7_Electronic_Energy_ev -91202.75666

PM7_Dipole_Debye 5.44002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.848

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 585.09

PM7_COSMO_Volue_cubic_ang 807.84

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.848

PM7_Energy_Gap_ev 9.153

PM7_Global_Hardness_ev 4.5765

PM7_Global_Softness_ev 0.2185075931388616

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -1.144125

PM7_Electrophilicity_ev 3.0360223150879495

OPENEYE_Name 2-[[(1~{S},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-(4-fluorobenzoyl)oxy-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carbonyl]amino]acetic acid

SMILES c1cc(ccc1C(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)NCC(=O)O)C(C)C)C)F

Canonical_SMILES OC(=O)CNC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3(C)C)OC(=O)c1ccc(cc1)F)C(C)C

InChI 1/C39H56FNO5/c1-23(2)26-14-19-39(34(45)41-22-31(42)43)21-20-37(6)27(32(26)39)12-13-29-36(5)17-16-30(35(3,4)28(36)15-18-38(29,37)7)46-33(44)24-8-10-25(40)11-9-24/h8-11,23,26-30,32H,12-22H2,1-7H3,(H,41,45)(H,42,43)/f/h41-42H

InChI_3D 1S/C39H56FNO5/c1-23(2)26-14-19-39(34(45)41-22-31(42)43)21-20-37(6)27(32(26)39)12-13-29-36(5)17-16-30(35(3,4)28(36)15-18-38(29,37)7)46-33(44)24-8-10-25(40)11-9-24/h8-11,23,26-30,32H,12-22H2,1-7H3,(H,41,45)(H,42,43)/t26-,27+,28-,29+,30+,32+,36-,37+,38+,39-/m0/s1

AuxInfo 1/1/N:36,37,34,35,32,31,33,1,2,3,4,10,11,13,12,14,18,17,15,19,16,38,39,5,6,24,20,22,21,25,9,23,7,8,30,28,27,29,26,46,40,43,44,41,42,45/E:(1,2)(3,4)(8,9)(10,11)(42,43)/F:36,37,34,35,32,31,33,1,2,3,4,10,11,13,12,14,18,17,15,19,16,38,39,5,6,24,20,22,21,25,9,23,7,8,30,28,27,29,26,46,40,44,43,41,42,45/E:(1,2)(3,4)(8,9)(10,11)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;;;s13;;s12;s14;s16;s10;s11;s12;s20;s13s23;s14;s8s15s16s23;s19s20;s18s21s22;s17s21s27;s22s25;s27;s28;s29;s30;s30;;;s9;s24s36s37;s8s38;d7;d8;d9;s9;s7s25;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s40;s44;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-2.2253,-9.734,0;-.7802,-11.9502,0;-2.6899,-5.3905,0;-2.0471,-4.6245,0;.9073,-5.1454,0;-4.2657,-8.0924,0;-.1188,-2.3264,0;-3.4367,-8.6516,0;-1.6639,-8.2096,0;.2645,-5.9115,0;-.7616,-3.0924,0;-1.0211,-7.4436,0;-2.3479,-6.3302,0;-1.0623,-4.7981,0;.5653,-4.2057,0;-2.9907,-7.0963,0;-3.9901,-7.1312,0;.866,-2.5,0;-2.6487,-8.036,0;-1.3631,-6.5039,0;-.4195,-4.0321,0;-.7203,-5.7378,0;1.208,-3.4397,0;-1.7051,-5.5642,0;-.0775,-4.9718,0;-.1218,-7.3823,0;2.7236,-2.5647,0;2.3329,-4.7803,0;-5.5399,-5.8425,0;-6.6983,-6.6536,0;-1.0221,-10.9799,0;-5.7135,-6.8273,0;-1.2641,-10.0096,0;-.866,-1.5,0;-2.9447,-10.4286,0;-1.4995,-12.6449,0;.1811,-12.2258,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1229,-5.6405,0;-3.0113,-5.0075,0;-2.4802,-4.3745,0;-1.8761,-4.1546,0;1.3403,-4.8954,0;1.2287,-5.5284,0;-4.5005,-8.5339,0;-4.7293,-7.9051,0;-.5518,-2.0764,0;.0522,-1.8565,0;-3.0894,-9.0113,0;-3.7581,-9.0346,0;-1.2309,-8.4596,0;-1.8349,-8.6795,0;.6975,-6.1615,0;.0935,-6.3813,0;-1.1946,-3.3424,0;-1.083,-2.7094,0;-.5881,-7.1936,0;-.6997,-7.8266,0;-2.1769,-6.8001,0;-1.2333,-4.3283,0;.3942,-3.7359,0;-3.2099,-6.6469,0;-3.9552,-6.6324,0;1.3584,-2.4132,0;-2.175,-5.7352,0;-1.2353,-5.3932,0;-1.8761,-5.0943,0;-.5474,-5.1428,0;.3923,-4.8008,0;.0935,-5.4416,0;.3481,-7.2113,0;-.5916,-7.5533,0;.0492,-7.8521,0;2.4736,-2.1317,0;2.9736,-2.9977,0;3.1566,-2.3147,0;2.7159,-4.4589,0;1.9499,-5.1017,0;2.6543,-5.1633,0;-6.0323,-5.7557,0;-5.0475,-5.9293,0;-5.453,-5.3501,0;-6.7851,-7.146,0;-6.6115,-6.1612,0;-7.1907,-6.5668,0;-1.5073,-11.1009,0;-.537,-10.8589,0;-5.8003,-7.3197,0;-.9044,-9.6623,0;.302,-12.711,0;

Duplicates CHEMBL5196644

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196644.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196644.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196644.sdf

Formula	C₃₉H₅₆FNO₅
MW	637.87
InChIKey	LOAZVEFXFKOCEE-HCXDKFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	107
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	9.18
logP	8.6803
PSA	92.7
MR	179.6
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.66052
PM7_Total_Energy_ev	-7676.96926
PM7_Electronic_Energy_ev	-91202.75666
PM7_Dipole_Debye	5.44002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.848
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	585.09
PM7_COSMO_Volue_cubic_ang	807.84
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.848
PM7_Energy_Gap_ev	9.153
PM7_Global_Hardness_ev	4.5765
PM7_Global_Softness_ev	0.2185075931388616
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-1.144125
PM7_Electrophilicity_ev	3.0360223150879495
OPENEYE_Name	2-[[(1~{S},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-(4-fluorobenzoyl)oxy-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carbonyl]amino]acetic acid
SMILES	c1cc(ccc1C(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)NCC(=O)O)C(C)C)C)F
Canonical_SMILES	OC(=O)CNC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3(C)C)OC(=O)c1ccc(cc1)F)C(C)C
InChI	1/C39H56FNO5/c1-23(2)26-14-19-39(34(45)41-22-31(42)43)21-20-37(6)27(32(26)39)12-13-29-36(5)17-16-30(35(3,4)28(36)15-18-38(29,37)7)46-33(44)24-8-10-25(40)11-9-24/h8-11,23,26-30,32H,12-22H2,1-7H3,(H,41,45)(H,42,43)/f/h41-42H
InChI_3D	1S/C39H56FNO5/c1-23(2)26-14-19-39(34(45)41-22-31(42)43)21-20-37(6)27(32(26)39)12-13-29-36(5)17-16-30(35(3,4)28(36)15-18-38(29,37)7)46-33(44)24-8-10-25(40)11-9-24/h8-11,23,26-30,32H,12-22H2,1-7H3,(H,41,45)(H,42,43)/t26-,27+,28-,29+,30+,32+,36-,37+,38+,39-/m0/s1
AuxInfo	1/1/N:36,37,34,35,32,31,33,1,2,3,4,10,11,13,12,14,18,17,15,19,16,38,39,5,6,24,20,22,21,25,9,23,7,8,30,28,27,29,26,46,40,43,44,41,42,45/E:(1,2)(3,4)(8,9)(10,11)(42,43)/F:36,37,34,35,32,31,33,1,2,3,4,10,11,13,12,14,18,17,15,19,16,38,39,5,6,24,20,22,21,25,9,23,7,8,30,28,27,29,26,46,40,44,43,41,42,45/E:(1,2)(3,4)(8,9)(10,11)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;;;s13;;s12;s14;s16;s10;s11;s12;s20;s13s23;s14;s8s15s16s23;s19s20;s18s21s22;s17s21s27;s22s25;s27;s28;s29;s30;s30;;;s9;s24s36s37;s8s38;d7;d8;d9;s9;s7s25;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s40;s44;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-2.2253,-9.734,0;-.7802,-11.9502,0;-2.6899,-5.3905,0;-2.0471,-4.6245,0;.9073,-5.1454,0;-4.2657,-8.0924,0;-.1188,-2.3264,0;-3.4367,-8.6516,0;-1.6639,-8.2096,0;.2645,-5.9115,0;-.7616,-3.0924,0;-1.0211,-7.4436,0;-2.3479,-6.3302,0;-1.0623,-4.7981,0;.5653,-4.2057,0;-2.9907,-7.0963,0;-3.9901,-7.1312,0;.866,-2.5,0;-2.6487,-8.036,0;-1.3631,-6.5039,0;-.4195,-4.0321,0;-.7203,-5.7378,0;1.208,-3.4397,0;-1.7051,-5.5642,0;-.0775,-4.9718,0;-.1218,-7.3823,0;2.7236,-2.5647,0;2.3329,-4.7803,0;-5.5399,-5.8425,0;-6.6983,-6.6536,0;-1.0221,-10.9799,0;-5.7135,-6.8273,0;-1.2641,-10.0096,0;-.866,-1.5,0;-2.9447,-10.4286,0;-1.4995,-12.6449,0;.1811,-12.2258,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1229,-5.6405,0;-3.0113,-5.0075,0;-2.4802,-4.3745,0;-1.8761,-4.1546,0;1.3403,-4.8954,0;1.2287,-5.5284,0;-4.5005,-8.5339,0;-4.7293,-7.9051,0;-.5518,-2.0764,0;.0522,-1.8565,0;-3.0894,-9.0113,0;-3.7581,-9.0346,0;-1.2309,-8.4596,0;-1.8349,-8.6795,0;.6975,-6.1615,0;.0935,-6.3813,0;-1.1946,-3.3424,0;-1.083,-2.7094,0;-.5881,-7.1936,0;-.6997,-7.8266,0;-2.1769,-6.8001,0;-1.2333,-4.3283,0;.3942,-3.7359,0;-3.2099,-6.6469,0;-3.9552,-6.6324,0;1.3584,-2.4132,0;-2.175,-5.7352,0;-1.2353,-5.3932,0;-1.8761,-5.0943,0;-.5474,-5.1428,0;.3923,-4.8008,0;.0935,-5.4416,0;.3481,-7.2113,0;-.5916,-7.5533,0;.0492,-7.8521,0;2.4736,-2.1317,0;2.9736,-2.9977,0;3.1566,-2.3147,0;2.7159,-4.4589,0;1.9499,-5.1017,0;2.6543,-5.1633,0;-6.0323,-5.7557,0;-5.0475,-5.9293,0;-5.453,-5.3501,0;-6.7851,-7.146,0;-6.6115,-6.1612,0;-7.1907,-6.5668,0;-1.5073,-11.1009,0;-.537,-10.8589,0;-5.8003,-7.3197,0;-.9044,-9.6623,0;.302,-12.711,0;
Duplicates	CHEMBL5196644
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196644.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196644.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196644.sdf