CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103742_s0 (3853)

Formula C₃₇H₅₇N₃O₆

MW 639.87

InChIKey PKCHMFXWHUVQBN-OMUGOUEZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 107

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.24

logP 7.4593

PSA 129.06

MR 179.916

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.22525

PM7_Total_Energy_ev -7647.40165

PM7_Electronic_Energy_ev -101541.65442

PM7_Dipole_Debye 5.00325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 542.57

PM7_COSMO_Volue_cubic_ang 824.46

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 9.498

PM7_Global_Hardness_ev 4.749

PM7_Global_Softness_ev 0.2105706464518846

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.18725

PM7_Electrophilicity_ev 2.428807012002527

OPENEYE_Name (2~{R})-2-[~{tert}-butoxycarbonyl-[[(1~{S})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{S})-3-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]carbamoyl]amino]-3-(4-pyridyl)propanoic acid

SMILES c1cnccc1CC(C(=O)O)N(C(=O)NC(C2CCC3(C2CCC4C3CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)OC(C)(C)C

Canonical_SMILES OC(=O)[C@H](N(C(=O)OC(C)(C)C)C(=O)N[C@H]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@H]2CC[C@H]2[C@@]1(C)CC[C@@H](C2(C)C)O)C)C)Cc1ccncc1

InChI 1/C37H57N3O6/c1-22(39-32(44)40(33(45)46-34(2,3)4)28(31(42)43)21-23-15-19-38-20-16-23)24-13-17-36(7)25(24)9-10-27-26(36)11-12-29-35(5,6)30(41)14-18-37(27,29)8/h15-16,19-20,22,24-30,41H,9-14,17-18,21H2,1-8H3,(H,39,44)(H,42,43)/f/h39,42H

InChI_3D 1S/C37H57N3O6/c1-22(39-32(44)40(33(45)46-34(2,3)4)28(31(42)43)21-23-15-19-38-20-16-23)24-13-17-36(7)25(24)9-10-27-26(36)11-12-29-35(5,6)30(41)14-18-37(27,29)8/h15-16,19-20,22,24-30,41H,9-14,17-18,21H2,1-8H3,(H,39,44)(H,42,43)/t22-,24+,25+,26+,27-,28+,29+,30-,36+,37-/m0/s1

AuxInfo 1/1/N:30,31,32,33,28,29,26,27,11,9,10,12,13,14,1,2,15,16,3,4,34,36,5,21,19,17,18,35,20,22,6,7,8,37,25,23,24,38,39,40,45,41,44,42,43,46/E:(2,3,4)(5,6)(15,16)(19,20)(42,43)/F:30,31,32,33,28,29,26,27,11,9,10,12,13,14,1,2,15,16,3,4,34,36,5,21,19,17,18,35,20,22,6,7,8,37,25,23,24,38,39,40,45,44,41,42,43,46/E:(2,3,4)(5,6)(15,16)(19,20)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;;s9;s10;;;s13;s14;s10;s9s17;s11;s12;s13s19;s14;s15s17s19;s16s18s20;s20s22;s23;s24;s25;s25;;;;;s5;s6s34;s21s30;s31s32s33;s3d4;s7s36;s7s8s35;d6;d7;d8;s6;s22;s8s37;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s36;s39;s44;s45;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,-2,0;.866,-3.5,0;-.866,-3.5,0;3.9026,-5.9054,0;3.4808,-8.5378,0;2.95,-5.5634,0;4.4264,-8.8781,0;.4615,-6.5234,0;6.725,-6.9392,0;.6404,-7.5176,0;5.7813,-6.5918,0;3.303,-7.5489,0;4.0753,-6.8978,0;2.1778,-6.2147,0;5.1918,-8.2346,0;1.2321,-5.866,0;6.9019,-7.9291,0;2.3567,-7.2087,0;5.0163,-7.2444,0;6.135,-8.5717,0;2.2732,-8.2052,0;5.9575,-7.5822,0;5.2655,-10.0904,0;7.4772,-9.6946,0;2.2321,-4.134,0;-3.4641,-4,0;-2.0981,-4.366,0;-3.0981,-2.634,0;0,-1,0;0,-2,0;1.7321,-5,0;-2.5981,-3.5,0;0,2.0104,0;.866,-4.5,0;0,-3,0;-1.5,-2.866,0;1.7321,-3,0;-.866,-4.5,0;-1.5,-1.134,0;8.5456,-7.3285,0;-1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4026,-5.9054,0;3.9883,-5.4128,0;2.9808,-8.5396,0;3.3957,-9.0306,0;3.1984,-5.1295,0;2.566,-5.2432,0;4.1777,-9.3118,0;4.8101,-9.1987,0;.2087,-6.0921,0;-.0074,-6.6968,0;7.225,-6.9391,0;6.8127,-6.4469,0;.1483,-7.6061,0;.729,-8.0097,0;6.0312,-6.1587,0;5.397,-6.272,0;3.2146,-7.0568,0;4.1617,-7.3902,0;1.7947,-6.5359,0;4.7218,-8.064,0;.8477,-5.5462,0;7.152,-8.3621,0;1.775,-8.1635,0;2.7715,-8.2469,0;2.2315,-8.7035,0;5.7886,-8.0528,0;6.1264,-7.1116,0;6.4281,-7.7511,0;4.8316,-9.842,0;5.6994,-10.3388,0;5.0171,-10.5243,0;7.798,-9.3111,0;7.1564,-10.0781,0;7.8607,-10.0154,0;1.799,-3.884,0;2.6651,-4.384,0;2.4821,-3.701,0;-3.2141,-4.433,0;-3.7141,-3.567,0;-3.8971,-4.25,0;-2.5311,-4.616,0;-1.6651,-4.116,0;-1.8481,-4.799,0;-3.5311,-2.884,0;-2.6651,-2.384,0;-3.3481,-2.201,0;.5,-1,0;-.5,-1,0;.5,-2,0;2.1651,-5.25,0;.433,-4.75,0;-2,-1.134,0;8.929,-7.6495,0;

Duplicates CHEMBL103742_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103742_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103742_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103742_s0.sdf

Formula	C₃₇H₅₇N₃O₆
MW	639.87
InChIKey	PKCHMFXWHUVQBN-OMUGOUEZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	107
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.24
logP	7.4593
PSA	129.06
MR	179.916
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.22525
PM7_Total_Energy_ev	-7647.40165
PM7_Electronic_Energy_ev	-101541.65442
PM7_Dipole_Debye	5.00325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	542.57
PM7_COSMO_Volue_cubic_ang	824.46
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	9.498
PM7_Global_Hardness_ev	4.749
PM7_Global_Softness_ev	0.2105706464518846
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.18725
PM7_Electrophilicity_ev	2.428807012002527
OPENEYE_Name	(2~{R})-2-[~{tert}-butoxycarbonyl-[[(1~{S})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{S})-3-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]carbamoyl]amino]-3-(4-pyridyl)propanoic acid
SMILES	c1cnccc1CC(C(=O)O)N(C(=O)NC(C2CCC3(C2CCC4C3CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)OC(C)(C)C
Canonical_SMILES	OC(=O)[C@H](N(C(=O)OC(C)(C)C)C(=O)N[C@H]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@H]2CC[C@H]2[C@@]1(C)CC[C@@H](C2(C)C)O)C)C)Cc1ccncc1
InChI	1/C37H57N3O6/c1-22(39-32(44)40(33(45)46-34(2,3)4)28(31(42)43)21-23-15-19-38-20-16-23)24-13-17-36(7)25(24)9-10-27-26(36)11-12-29-35(5,6)30(41)14-18-37(27,29)8/h15-16,19-20,22,24-30,41H,9-14,17-18,21H2,1-8H3,(H,39,44)(H,42,43)/f/h39,42H
InChI_3D	1S/C37H57N3O6/c1-22(39-32(44)40(33(45)46-34(2,3)4)28(31(42)43)21-23-15-19-38-20-16-23)24-13-17-36(7)25(24)9-10-27-26(36)11-12-29-35(5,6)30(41)14-18-37(27,29)8/h15-16,19-20,22,24-30,41H,9-14,17-18,21H2,1-8H3,(H,39,44)(H,42,43)/t22-,24+,25+,26+,27-,28+,29+,30-,36+,37-/m0/s1
AuxInfo	1/1/N:30,31,32,33,28,29,26,27,11,9,10,12,13,14,1,2,15,16,3,4,34,36,5,21,19,17,18,35,20,22,6,7,8,37,25,23,24,38,39,40,45,41,44,42,43,46/E:(2,3,4)(5,6)(15,16)(19,20)(42,43)/F:30,31,32,33,28,29,26,27,11,9,10,12,13,14,1,2,15,16,3,4,34,36,5,21,19,17,18,35,20,22,6,7,8,37,25,23,24,38,39,40,45,44,41,42,43,46/E:(2,3,4)(5,6)(15,16)(19,20)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;;s9;s10;;;s13;s14;s10;s9s17;s11;s12;s13s19;s14;s15s17s19;s16s18s20;s20s22;s23;s24;s25;s25;;;;;s5;s6s34;s21s30;s31s32s33;s3d4;s7s36;s7s8s35;d6;d7;d8;s6;s22;s8s37;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s36;s39;s44;s45;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,-2,0;.866,-3.5,0;-.866,-3.5,0;3.9026,-5.9054,0;3.4808,-8.5378,0;2.95,-5.5634,0;4.4264,-8.8781,0;.4615,-6.5234,0;6.725,-6.9392,0;.6404,-7.5176,0;5.7813,-6.5918,0;3.303,-7.5489,0;4.0753,-6.8978,0;2.1778,-6.2147,0;5.1918,-8.2346,0;1.2321,-5.866,0;6.9019,-7.9291,0;2.3567,-7.2087,0;5.0163,-7.2444,0;6.135,-8.5717,0;2.2732,-8.2052,0;5.9575,-7.5822,0;5.2655,-10.0904,0;7.4772,-9.6946,0;2.2321,-4.134,0;-3.4641,-4,0;-2.0981,-4.366,0;-3.0981,-2.634,0;0,-1,0;0,-2,0;1.7321,-5,0;-2.5981,-3.5,0;0,2.0104,0;.866,-4.5,0;0,-3,0;-1.5,-2.866,0;1.7321,-3,0;-.866,-4.5,0;-1.5,-1.134,0;8.5456,-7.3285,0;-1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4026,-5.9054,0;3.9883,-5.4128,0;2.9808,-8.5396,0;3.3957,-9.0306,0;3.1984,-5.1295,0;2.566,-5.2432,0;4.1777,-9.3118,0;4.8101,-9.1987,0;.2087,-6.0921,0;-.0074,-6.6968,0;7.225,-6.9391,0;6.8127,-6.4469,0;.1483,-7.6061,0;.729,-8.0097,0;6.0312,-6.1587,0;5.397,-6.272,0;3.2146,-7.0568,0;4.1617,-7.3902,0;1.7947,-6.5359,0;4.7218,-8.064,0;.8477,-5.5462,0;7.152,-8.3621,0;1.775,-8.1635,0;2.7715,-8.2469,0;2.2315,-8.7035,0;5.7886,-8.0528,0;6.1264,-7.1116,0;6.4281,-7.7511,0;4.8316,-9.842,0;5.6994,-10.3388,0;5.0171,-10.5243,0;7.798,-9.3111,0;7.1564,-10.0781,0;7.8607,-10.0154,0;1.799,-3.884,0;2.6651,-4.384,0;2.4821,-3.701,0;-3.2141,-4.433,0;-3.7141,-3.567,0;-3.8971,-4.25,0;-2.5311,-4.616,0;-1.6651,-4.116,0;-1.8481,-4.799,0;-3.5311,-2.884,0;-2.6651,-2.384,0;-3.3481,-2.201,0;.5,-1,0;-.5,-1,0;.5,-2,0;2.1651,-5.25,0;.433,-4.75,0;-2,-1.134,0;8.929,-7.6495,0;
Duplicates	CHEMBL103742_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103742_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103742_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103742_s0.sdf