CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185017 (2526771)

Formula C₃₇H₅₅NO₆

MW 609.84

InChIKey AYSLQEBEPMTGDT-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.95

logP 8.1342

PSA 105.84

MR 171.908

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.72892

PM7_Total_Energy_ev -7246.44104

PM7_Electronic_Energy_ev -86832.24507

PM7_Dipole_Debye 4.83964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.74

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 563.52

PM7_COSMO_Volue_cubic_ang 780.13

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 9.74

PM7_Energy_Gap_ev 9.314

PM7_Global_Hardness_ev 4.657

PM7_Global_Softness_ev 0.21473051320592657

PM7_Chemical_Potential_ev -5.083

PM7_Electronigativity_ev 5.083

PM7_Back_Donation_Energy_ev -1.16425

PM7_Electrophilicity_ev 2.7739842173072793

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-(furan-2-carbonyloxy)-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(oc1)C(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)NCC(=O)O)C(C)C)C

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)c1ccco1)C(C)C

InChI 1/C37H55NO6/c1-22(2)23-12-17-37(32(42)38-21-29(39)40)19-18-35(6)24(30(23)37)10-11-27-34(5)15-14-28(44-31(41)25-9-8-20-43-25)33(3,4)26(34)13-16-36(27,35)7/h8-9,20,22-24,26-28,30H,10-19,21H2,1-7H3,(H,38,42)(H,39,40)/f/h38-39H

InChI_3D 1S/C37H55NO6/c1-22(2)23-12-17-37(32(42)38-21-29(39)40)19-18-35(6)24(30(23)37)10-11-27-34(5)15-14-28(44-31(41)25-9-8-20-43-25)33(3,4)26(34)13-16-36(27,35)7/h8-9,20,22-24,26-28,30H,10-19,21H2,1-7H3,(H,38,42)(H,39,40)/t23-,24+,26-,27+,28+,30+,34-,35+,36+,37-/m0/s1

AuxInfo 1/1/N:34,35,32,33,30,29,31,1,2,8,9,11,10,12,16,15,13,17,14,3,36,37,22,18,4,20,19,23,7,21,5,6,28,26,25,27,24,38,41,43,39,40,42,44/E:(1,2)(3,4)(39,40)/F:34,35,32,33,30,29,31,1,2,8,9,11,10,12,16,15,13,17,14,3,36,37,22,18,4,20,19,23,7,21,5,6,28,26,25,27,24,38,43,41,39,40,42,44/E:(1,2)(3,4)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;s8;;;;s11;;s10;s12;s14;s8;s9;s10;s18;s11s21;s12;s6s13s14s21;s17s18;s16s19s20;s15s19s25;s20s23;s25;s26;s27;s28;s28;;;s7;s22s34s35;s6s36;d5;d6;d7;s3s4;s7;s5s23;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s38;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;9.8904,6.0641,0;12.4437,5.371,0;5.6147,5.1698,0;5.0836,4.3225,0;6.4883,1.6717,0;7.7007,7.5005,0;3.4903,1.7806,0;8.4878,6.8837,0;8.6127,5.0609,0;7.0194,2.519,0;4.0214,2.6279,0;8.0816,4.2136,0;6.614,5.1335,0;5.5518,3.4389,0;5.4889,1.708,0;7.1451,5.9808,0;6.8708,6.9425,0;3.9585,.897,0;8.1445,5.9445,0;7.0823,4.2499,0;5.0207,2.5916,0;6.5511,3.4026,0;4.9578,.8607,0;6.0829,4.2862,0;4.4896,1.7443,0;6.02,2.5553,0;4.5916,-.8505,0;5.8845,.4848,0;5.1678,8.0205,0;5.5832,9.3724,0;11.4461,5.3027,0;6.0514,8.4888,0;10.4484,5.2343,0;2.4741,2.2373,0;10.33,6.9623,0;12.8834,6.2692,0;.5008,1.5426,0;13.0018,4.5412,0;3.007,.5893,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;5.7193,5.6587,0;5.1514,5.3578,0;4.7125,4.6576,0;4.6891,4.0152,0;6.3836,1.1828,0;6.9516,1.4837,0;8.0485,7.8597,0;7.3798,7.884,0;3.1191,2.1157,0;3.0958,1.4733,0;8.9369,6.6639,0;8.7534,7.3074,0;8.9838,4.7258,0;9.0071,5.3682,0;7.3905,2.1839,0;7.4138,2.8263,0;4.126,3.1168,0;3.558,2.8159,0;7.977,3.7247,0;8.5449,4.0257,0;7.1137,5.1154,0;5.0521,3.4571,0;4.9893,1.7262,0;6.6501,6.0511,0;6.407,6.7558,0;4.0274,.4018,0;6.1011,4.7859,0;6.0648,3.7865,0;5.5832,4.3044,0;4.0659,2.0099,0;4.9132,1.4787,0;4.224,1.3206,0;5.5964,2.8209,0;6.4437,2.2898,0;5.7545,2.1317,0;4.1026,-.7459,0;5.0805,-.9552,0;4.4869,-1.3395,0;6.0724,.9481,0;5.6965,.0215,0;6.3478,.2968,0;4.9337,8.4623,0;5.4019,7.5787,0;4.726,7.7864,0;5.1414,9.1383,0;6.025,9.6065,0;5.3491,9.8142,0;11.4119,5.8015,0;11.4802,4.8039,0;6.4932,8.7229,0;10.2286,4.7852,0;13.5006,4.5754,0;

Duplicates CHEMBL5185017

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185017.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185017.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185017.sdf

Formula	C₃₇H₅₅NO₆
MW	609.84
InChIKey	AYSLQEBEPMTGDT-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.95
logP	8.1342
PSA	105.84
MR	171.908
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.72892
PM7_Total_Energy_ev	-7246.44104
PM7_Electronic_Energy_ev	-86832.24507
PM7_Dipole_Debye	4.83964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.74
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	563.52
PM7_COSMO_Volue_cubic_ang	780.13
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	9.74
PM7_Energy_Gap_ev	9.314
PM7_Global_Hardness_ev	4.657
PM7_Global_Softness_ev	0.21473051320592657
PM7_Chemical_Potential_ev	-5.083
PM7_Electronigativity_ev	5.083
PM7_Back_Donation_Energy_ev	-1.16425
PM7_Electrophilicity_ev	2.7739842173072793
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-(furan-2-carbonyloxy)-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(oc1)C(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)NCC(=O)O)C(C)C)C
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)c1ccco1)C(C)C
InChI	1/C37H55NO6/c1-22(2)23-12-17-37(32(42)38-21-29(39)40)19-18-35(6)24(30(23)37)10-11-27-34(5)15-14-28(44-31(41)25-9-8-20-43-25)33(3,4)26(34)13-16-36(27,35)7/h8-9,20,22-24,26-28,30H,10-19,21H2,1-7H3,(H,38,42)(H,39,40)/f/h38-39H
InChI_3D	1S/C37H55NO6/c1-22(2)23-12-17-37(32(42)38-21-29(39)40)19-18-35(6)24(30(23)37)10-11-27-34(5)15-14-28(44-31(41)25-9-8-20-43-25)33(3,4)26(34)13-16-36(27,35)7/h8-9,20,22-24,26-28,30H,10-19,21H2,1-7H3,(H,38,42)(H,39,40)/t23-,24+,26-,27+,28+,30+,34-,35+,36+,37-/m0/s1
AuxInfo	1/1/N:34,35,32,33,30,29,31,1,2,8,9,11,10,12,16,15,13,17,14,3,36,37,22,18,4,20,19,23,7,21,5,6,28,26,25,27,24,38,41,43,39,40,42,44/E:(1,2)(3,4)(39,40)/F:34,35,32,33,30,29,31,1,2,8,9,11,10,12,16,15,13,17,14,3,36,37,22,18,4,20,19,23,7,21,5,6,28,26,25,27,24,38,43,41,39,40,42,44/E:(1,2)(3,4)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;s8;;;;s11;;s10;s12;s14;s8;s9;s10;s18;s11s21;s12;s6s13s14s21;s17s18;s16s19s20;s15s19s25;s20s23;s25;s26;s27;s28;s28;;;s7;s22s34s35;s6s36;d5;d6;d7;s3s4;s7;s5s23;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s38;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;9.8904,6.0641,0;12.4437,5.371,0;5.6147,5.1698,0;5.0836,4.3225,0;6.4883,1.6717,0;7.7007,7.5005,0;3.4903,1.7806,0;8.4878,6.8837,0;8.6127,5.0609,0;7.0194,2.519,0;4.0214,2.6279,0;8.0816,4.2136,0;6.614,5.1335,0;5.5518,3.4389,0;5.4889,1.708,0;7.1451,5.9808,0;6.8708,6.9425,0;3.9585,.897,0;8.1445,5.9445,0;7.0823,4.2499,0;5.0207,2.5916,0;6.5511,3.4026,0;4.9578,.8607,0;6.0829,4.2862,0;4.4896,1.7443,0;6.02,2.5553,0;4.5916,-.8505,0;5.8845,.4848,0;5.1678,8.0205,0;5.5832,9.3724,0;11.4461,5.3027,0;6.0514,8.4888,0;10.4484,5.2343,0;2.4741,2.2373,0;10.33,6.9623,0;12.8834,6.2692,0;.5008,1.5426,0;13.0018,4.5412,0;3.007,.5893,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;5.7193,5.6587,0;5.1514,5.3578,0;4.7125,4.6576,0;4.6891,4.0152,0;6.3836,1.1828,0;6.9516,1.4837,0;8.0485,7.8597,0;7.3798,7.884,0;3.1191,2.1157,0;3.0958,1.4733,0;8.9369,6.6639,0;8.7534,7.3074,0;8.9838,4.7258,0;9.0071,5.3682,0;7.3905,2.1839,0;7.4138,2.8263,0;4.126,3.1168,0;3.558,2.8159,0;7.977,3.7247,0;8.5449,4.0257,0;7.1137,5.1154,0;5.0521,3.4571,0;4.9893,1.7262,0;6.6501,6.0511,0;6.407,6.7558,0;4.0274,.4018,0;6.1011,4.7859,0;6.0648,3.7865,0;5.5832,4.3044,0;4.0659,2.0099,0;4.9132,1.4787,0;4.224,1.3206,0;5.5964,2.8209,0;6.4437,2.2898,0;5.7545,2.1317,0;4.1026,-.7459,0;5.0805,-.9552,0;4.4869,-1.3395,0;6.0724,.9481,0;5.6965,.0215,0;6.3478,.2968,0;4.9337,8.4623,0;5.4019,7.5787,0;4.726,7.7864,0;5.1414,9.1383,0;6.025,9.6065,0;5.3491,9.8142,0;11.4119,5.8015,0;11.4802,4.8039,0;6.4932,8.7229,0;10.2286,4.7852,0;13.5006,4.5754,0;
Duplicates	CHEMBL5185017
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185017.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185017.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185017.sdf