CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14932 (12121)

Formula C₃₉H₆₈N₂O₈

MW 692.97

InChIKey CHMRTBYTCBDIRG-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 121

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 3

XLogP3 0

XLogP 5.84

logP 5.0856

PSA 157.58

MR 191.356

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -448.17709

PM7_Total_Energy_ev -8446.4524

PM7_Electronic_Energy_ev -106315.69466

PM7_Dipole_Debye 2.1758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev 0.885

PM7_COSMO_Area_square_ang 676.08

PM7_COSMO_Volue_cubic_ang 905.07

PM7_Electron_Affinity_ev -0.885

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 10.307

PM7_Global_Hardness_ev 5.1535

PM7_Global_Softness_ev 0.19404288347724846

PM7_Chemical_Potential_ev -4.2685

PM7_Electronigativity_ev 4.2685

PM7_Back_Donation_Energy_ev -1.288375

PM7_Electrophilicity_ev 1.767739618705734

OPENEYE_Name (2~{R},4~{S},5~{R},6~{R})-5-acetamido-~{N}-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]-4-hydroxy-2-methoxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxamide

SMILES C(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)OC)NC2CCC3(C(C2)CCC4C3CCC5(C4CCC5C(C)CCCC(C)C)C)C

Canonical_SMILES OC[C@H]([C@H]([C@@H]1O[C@](OC)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)N[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C)O)O

InChI 1/C39H68N2O8/c1-22(2)9-8-10-23(3)28-13-14-29-27-12-11-25-19-26(15-17-37(25,5)30(27)16-18-38(28,29)6)41-36(47)39(48-7)20-31(44)33(40-24(4)43)35(49-39)34(46)32(45)21-42/h22-23,25-35,42,44-46H,8-21H2,1-7H3,(H,40,43)(H,41,47)/f/h40-41H

InChI_3D 1S/C39H68N2O8/c1-22(2)9-8-10-23(3)28-13-14-29-27-12-11-25-19-26(15-17-37(25,5)30(27)16-18-38(28,29)6)41-36(47)39(48-7)20-31(44)33(40-24(4)43)35(49-39)34(46)32(45)21-42/h22-23,25-35,42,44-46H,8-21H2,1-7H3,(H,40,43)(H,41,47)/t23-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37+,38-,39-/m1/s1

AuxInfo 1/1/N:29,30,28,25,26,27,31,32,34,33,3,4,7,5,8,6,10,9,11,12,35,38,36,2,13,18,14,17,15,16,20,39,19,37,21,1,23,24,22,41,40,46,43,45,48,47,42,49,44/E:(1,2)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;;s6;s8;;;s3s11;s4;s5s14;s6s14;s7;s8s11;;s12s19;s19;s1s12;s10s13s16;s9s15s17;s2;s23;s24;;;;;;s32;s32;;s17s28s33;s21;s29s30s34;s35s37;s1s18;s2s19;d1;d2;s21s22;s20;s35;s37;s39;s22s31;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s45;s46;s47;s48;/rC:-1.852,1.3271,0;2.4945,-.0965,0;-6.0829,1.4097,0;-6.9555,1.9084,0;-9.5766,3.4045,0;-6.0848,4.4283,0;-9.5809,4.4146,0;-3.4837,2.9219,0;-6.9639,4.9298,0;-4.3531,3.4272,0;-4.3472,1.4161,0;-.8675,.4975,0;-5.2178,1.9112,0;-6.9596,2.9132,0;-7.8328,3.4119,0;-6.0864,3.4209,0;-8.7083,4.9288,0;-3.4807,1.9163,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;-5.2195,2.9168,0;-7.8371,4.4219,0;3.4795,.0762,0;-4.3508,2.4213,0;-8.7029,3.9215,0;-6.9422,7.0367,0;-10.0082,9.6057,0;-11.4169,9.4814,0;-1.8182,4.0831,0;-9.1174,7.5547,0;-8.3509,6.9125,0;-9.8839,8.1969,0;2.1639,5.0215,0;-7.5844,6.2702,0;1.4725,3.1448,0;-10.6504,8.8392,0;1.8182,4.0831,0;-2.4963,2.0919,0;1.8525,.6702,0;-2.1921,.3868,0;2.1516,-1.0358,0;0,2.0104,0;1.1236,-1.3417,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.4725,3.1448,0;-6.403,1.0256,0;-5.7605,1.0276,0;-7.4483,1.9932,0;-7.1245,1.4378,0;-10.0766,3.4024,0;-9.5745,2.9045,0;-5.5924,4.3418,0;-5.9152,4.8986,0;-9.7554,4.8831,0;-10.0728,4.3249,0;-2.9912,2.8356,0;-3.3122,3.3916,0;-6.6442,5.3142,0;-7.2868,5.3116,0;-4.0321,3.8106,0;-4.6763,3.8087,0;-4.6669,1.0316,0;-4.0249,1.0337,0;-1.0376,.0273,0;-1.36,.5838,0;-5.6512,2.1605,0;-6.9615,3.4132,0;-7.9601,2.9284,0;-6.0864,2.9209,0;-9.0316,5.3103,0;-3.3092,1.4466,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-4.1031,2.8556,0;-4.5986,1.987,0;-3.9165,2.1736,0;-8.9531,4.3544,0;-8.4528,3.4886,0;-9.1358,3.6714,0;-6.5589,6.7156,0;-7.3254,7.3579,0;-6.6211,7.42,0;-9.625,9.2846,0;-10.3915,9.9268,0;-9.6871,9.9889,0;-11.0958,9.8646,0;-11.7381,9.0981,0;-11.8002,9.8025,0;-2.2874,3.9103,0;-1.349,4.256,0;-1.9911,4.5523,0;-8.7963,7.9379,0;-9.4385,7.1714,0;-8.0298,7.2957,0;-8.672,6.5292,0;-9.5628,8.5802,0;-10.205,7.8137,0;2.6331,4.8486,0;1.6948,5.1943,0;-7.2011,5.9491,0;1.0033,3.3177,0;-10.9716,8.4559,0;2.2874,3.9103,0;-2.3262,2.5621,0;2.0239,1.1399,0;.9521,-1.8113,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;

Duplicates DB14932

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14932.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14932.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14932.sdf

Formula	C₃₉H₆₈N₂O₈
MW	692.97
InChIKey	CHMRTBYTCBDIRG-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	121
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	3
XLogP3	0
XLogP	5.84
logP	5.0856
PSA	157.58
MR	191.356
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-448.17709
PM7_Total_Energy_ev	-8446.4524
PM7_Electronic_Energy_ev	-106315.69466
PM7_Dipole_Debye	2.1758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	0.885
PM7_COSMO_Area_square_ang	676.08
PM7_COSMO_Volue_cubic_ang	905.07
PM7_Electron_Affinity_ev	-0.885
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	10.307
PM7_Global_Hardness_ev	5.1535
PM7_Global_Softness_ev	0.19404288347724846
PM7_Chemical_Potential_ev	-4.2685
PM7_Electronigativity_ev	4.2685
PM7_Back_Donation_Energy_ev	-1.288375
PM7_Electrophilicity_ev	1.767739618705734
OPENEYE_Name	(2~{R},4~{S},5~{R},6~{R})-5-acetamido-~{N}-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]-4-hydroxy-2-methoxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxamide
SMILES	C(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)OC)NC2CCC3(C(C2)CCC4C3CCC5(C4CCC5C(C)CCCC(C)C)C)C
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1O[C@](OC)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)N[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C)O)O
InChI	1/C39H68N2O8/c1-22(2)9-8-10-23(3)28-13-14-29-27-12-11-25-19-26(15-17-37(25,5)30(27)16-18-38(28,29)6)41-36(47)39(48-7)20-31(44)33(40-24(4)43)35(49-39)34(46)32(45)21-42/h22-23,25-35,42,44-46H,8-21H2,1-7H3,(H,40,43)(H,41,47)/f/h40-41H
InChI_3D	1S/C39H68N2O8/c1-22(2)9-8-10-23(3)28-13-14-29-27-12-11-25-19-26(15-17-37(25,5)30(27)16-18-38(28,29)6)41-36(47)39(48-7)20-31(44)33(40-24(4)43)35(49-39)34(46)32(45)21-42/h22-23,25-35,42,44-46H,8-21H2,1-7H3,(H,40,43)(H,41,47)/t23-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37+,38-,39-/m1/s1
AuxInfo	1/1/N:29,30,28,25,26,27,31,32,34,33,3,4,7,5,8,6,10,9,11,12,35,38,36,2,13,18,14,17,15,16,20,39,19,37,21,1,23,24,22,41,40,46,43,45,48,47,42,49,44/E:(1,2)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;;s6;s8;;;s3s11;s4;s5s14;s6s14;s7;s8s11;;s12s19;s19;s1s12;s10s13s16;s9s15s17;s2;s23;s24;;;;;;s32;s32;;s17s28s33;s21;s29s30s34;s35s37;s1s18;s2s19;d1;d2;s21s22;s20;s35;s37;s39;s22s31;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s45;s46;s47;s48;/rC:-1.852,1.3271,0;2.4945,-.0965,0;-6.0829,1.4097,0;-6.9555,1.9084,0;-9.5766,3.4045,0;-6.0848,4.4283,0;-9.5809,4.4146,0;-3.4837,2.9219,0;-6.9639,4.9298,0;-4.3531,3.4272,0;-4.3472,1.4161,0;-.8675,.4975,0;-5.2178,1.9112,0;-6.9596,2.9132,0;-7.8328,3.4119,0;-6.0864,3.4209,0;-8.7083,4.9288,0;-3.4807,1.9163,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;-5.2195,2.9168,0;-7.8371,4.4219,0;3.4795,.0762,0;-4.3508,2.4213,0;-8.7029,3.9215,0;-6.9422,7.0367,0;-10.0082,9.6057,0;-11.4169,9.4814,0;-1.8182,4.0831,0;-9.1174,7.5547,0;-8.3509,6.9125,0;-9.8839,8.1969,0;2.1639,5.0215,0;-7.5844,6.2702,0;1.4725,3.1448,0;-10.6504,8.8392,0;1.8182,4.0831,0;-2.4963,2.0919,0;1.8525,.6702,0;-2.1921,.3868,0;2.1516,-1.0358,0;0,2.0104,0;1.1236,-1.3417,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.4725,3.1448,0;-6.403,1.0256,0;-5.7605,1.0276,0;-7.4483,1.9932,0;-7.1245,1.4378,0;-10.0766,3.4024,0;-9.5745,2.9045,0;-5.5924,4.3418,0;-5.9152,4.8986,0;-9.7554,4.8831,0;-10.0728,4.3249,0;-2.9912,2.8356,0;-3.3122,3.3916,0;-6.6442,5.3142,0;-7.2868,5.3116,0;-4.0321,3.8106,0;-4.6763,3.8087,0;-4.6669,1.0316,0;-4.0249,1.0337,0;-1.0376,.0273,0;-1.36,.5838,0;-5.6512,2.1605,0;-6.9615,3.4132,0;-7.9601,2.9284,0;-6.0864,2.9209,0;-9.0316,5.3103,0;-3.3092,1.4466,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-4.1031,2.8556,0;-4.5986,1.987,0;-3.9165,2.1736,0;-8.9531,4.3544,0;-8.4528,3.4886,0;-9.1358,3.6714,0;-6.5589,6.7156,0;-7.3254,7.3579,0;-6.6211,7.42,0;-9.625,9.2846,0;-10.3915,9.9268,0;-9.6871,9.9889,0;-11.0958,9.8646,0;-11.7381,9.0981,0;-11.8002,9.8025,0;-2.2874,3.9103,0;-1.349,4.256,0;-1.9911,4.5523,0;-8.7963,7.9379,0;-9.4385,7.1714,0;-8.0298,7.2957,0;-8.672,6.5292,0;-9.5628,8.5802,0;-10.205,7.8137,0;2.6331,4.8486,0;1.6948,5.1943,0;-7.2011,5.9491,0;1.0033,3.3177,0;-10.9716,8.4559,0;2.2874,3.9103,0;-2.3262,2.5621,0;2.0239,1.1399,0;.9521,-1.8113,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
Duplicates	DB14932
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14932.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14932.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14932.sdf