CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01338 (1532)

Formula C₃₅H₆₂N₄O₄

MW 602.9

InChIKey OWWLUIWOFHMHOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 105

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 110

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.97

logP 3.4269

PSA 59.08

MR 189.083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.10424

PM7_Total_Energy_ev -7049.48362

PM7_Electronic_Energy_ev -85373.21322

PM7_Dipole_Debye 6.58698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.267

PM7_LUMO_Energy_ev -4.893

PM7_COSMO_Area_square_ang 596.14

PM7_COSMO_Volue_cubic_ang 797.28

PM7_Electron_Affinity_ev 4.893

PM7_Ionization_Energy_ev 13.267

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -9.08

PM7_Electronigativity_ev 9.08

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 9.845521853355624

OPENEYE_Name [(2~{S},3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{S},17~{R})-17-acetoxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-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] acetate

SMILES C(=O)(C)OC1CC2CCC3C(C2(CC1N4CC[N+](CC4)(C)C)C)CCC5(C3CC(C5OC(=O)C)N6CC[N+](CC6)(C)C)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CC[N+](CC1)(C)C)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)N1CC[N+](CC1)(C)C)C

InChI 1/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2

InChI_3D 1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

AuxInfo 1/0/N:28,29,30,31,32,33,34,35,3,4,5,6,10,11,12,13,14,15,16,17,8,7,9,1,2,18,19,20,21,22,23,24,25,26,27,36,37,38,39,40,41,42,43/E:(5,6)(7,8)(13,14)(15,16)(17,18)(19,20)/CRV:38+1,39+1/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;;;;;s10;s11;s12;s13;s3s8;s4;s5s19;s7s19;s7;s9;s8s23;s22;s6s21s25;s9s18s20;s1;s2;s26;s27;;;;;s10s11s22;s12s13s23;s14s15s32s33;s16s17s34s35;d1;d2;s1s24;s2s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;/rC:5.294,-10.0474,0;-1.5857,-4.3759,0;4.4509,-5.1499,0;3.8038,-4.3809,0;1.481,-5.6894,0;.8299,-4.9146,0;1.8619,-2.0706,0;4.756,-6.8586,0;2.7764,-7.2136,0;;1.7348,0,0;1.9294,-9.8634,0;1.0519,-8.3669,0;0,1.0051,0;1.7348,1.0051,0;1.0624,-10.3718,0;.1849,-8.8754,0;4.1128,-6.0909,0;2.8146,-4.5571,0;2.4717,-5.5072,0;2.1673,-3.7875,0;.8674,-2.2476,0;3.4295,-7.9782,0;4.4193,-7.8008,0;.518,-3.1983,0;1.173,-3.9644,0;3.1232,-6.2697,0;6.1581,-9.5441,0;-2.2246,-5.1452,0;1.5099,-3.0229,0;3.459,-5.3277,0;-.2601,2.851,0;1.9949,2.851,0;-.3983,-11.5299,0;-1.539,-9.5848,0;.8674,-.4976,0;1.9199,-8.8635,0;.8674,1.5126,0;.1859,-9.8803,0;5.2978,-11.0474,0;-1.9325,-3.438,0;4.426,-9.5507,0;-.6001,-4.5446,0;4.7714,-4.7661,0;4.8847,-5.3985,0;3.6321,-3.9113,0;4.2365,-4.1302,0;1.6544,-6.1584,0;1.0487,-5.9407,0;.5091,-5.298,0;.3964,-4.6654,0;1.7743,-1.5784,0;2.3541,-1.983,0;5.0769,-6.4752,0;5.1899,-7.1071,0;2.4568,-7.5981,0;2.3432,-6.964,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.4211,-9.7723,0;2.1041,-10.3319,0;.7282,-7.9858,0;1.3714,-7.9823,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3871,-10.7521,0;.7451,-10.7583,0;-.3073,-8.9636,0;.0116,-8.4064,0;3.9426,-6.5611,0;2.3224,-4.6449,0;2.3045,-5.9785,0;2.6202,-3.5756,0;.3751,-2.16,0;3.6027,-8.4472,0;4.9121,-7.8852,0;.0847,-2.9487,0;6.4097,-9.9761,0;5.9064,-9.112,0;6.5901,-9.2924,0;-1.84,-5.4647,0;-2.6093,-4.8258,0;-2.5441,-5.5299,0;1.0392,-2.8544,0;1.6784,-2.5521,0;1.9807,-3.1914,0;2.9881,-5.1598,0;3.6269,-4.8568,0;3.93,-5.4957,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.3773,2.5289,0;1.6125,3.1731,0;2.317,3.2334,0;.073,-11.6969,0;-.8697,-11.363,0;-.5652,-12.0013,0;-1.6234,-10.0776,0;-1.4546,-9.092,0;-2.0318,-9.5004,0;

Duplicates DB01338

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01338.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01338.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01338.sdf

Formula	C₃₅H₆₂N₄O₄
MW	602.9
InChIKey	OWWLUIWOFHMHOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	105
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	110
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.97
logP	3.4269
PSA	59.08
MR	189.083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.10424
PM7_Total_Energy_ev	-7049.48362
PM7_Electronic_Energy_ev	-85373.21322
PM7_Dipole_Debye	6.58698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.267
PM7_LUMO_Energy_ev	-4.893
PM7_COSMO_Area_square_ang	596.14
PM7_COSMO_Volue_cubic_ang	797.28
PM7_Electron_Affinity_ev	4.893
PM7_Ionization_Energy_ev	13.267
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-9.08
PM7_Electronigativity_ev	9.08
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	9.845521853355624
OPENEYE_Name	[(2~{S},3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{S},17~{R})-17-acetoxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-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] acetate
SMILES	C(=O)(C)OC1CC2CCC3C(C2(CC1N4CC[N+](CC4)(C)C)C)CCC5(C3CC(C5OC(=O)C)N6CC[N+](CC6)(C)C)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CC[N+](CC1)(C)C)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)N1CC[N+](CC1)(C)C)C
InChI	1/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2
InChI_3D	1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
AuxInfo	1/0/N:28,29,30,31,32,33,34,35,3,4,5,6,10,11,12,13,14,15,16,17,8,7,9,1,2,18,19,20,21,22,23,24,25,26,27,36,37,38,39,40,41,42,43/E:(5,6)(7,8)(13,14)(15,16)(17,18)(19,20)/CRV:38+1,39+1/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;;;;;s10;s11;s12;s13;s3s8;s4;s5s19;s7s19;s7;s9;s8s23;s22;s6s21s25;s9s18s20;s1;s2;s26;s27;;;;;s10s11s22;s12s13s23;s14s15s32s33;s16s17s34s35;d1;d2;s1s24;s2s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;/rC:5.294,-10.0474,0;-1.5857,-4.3759,0;4.4509,-5.1499,0;3.8038,-4.3809,0;1.481,-5.6894,0;.8299,-4.9146,0;1.8619,-2.0706,0;4.756,-6.8586,0;2.7764,-7.2136,0;;1.7348,0,0;1.9294,-9.8634,0;1.0519,-8.3669,0;0,1.0051,0;1.7348,1.0051,0;1.0624,-10.3718,0;.1849,-8.8754,0;4.1128,-6.0909,0;2.8146,-4.5571,0;2.4717,-5.5072,0;2.1673,-3.7875,0;.8674,-2.2476,0;3.4295,-7.9782,0;4.4193,-7.8008,0;.518,-3.1983,0;1.173,-3.9644,0;3.1232,-6.2697,0;6.1581,-9.5441,0;-2.2246,-5.1452,0;1.5099,-3.0229,0;3.459,-5.3277,0;-.2601,2.851,0;1.9949,2.851,0;-.3983,-11.5299,0;-1.539,-9.5848,0;.8674,-.4976,0;1.9199,-8.8635,0;.8674,1.5126,0;.1859,-9.8803,0;5.2978,-11.0474,0;-1.9325,-3.438,0;4.426,-9.5507,0;-.6001,-4.5446,0;4.7714,-4.7661,0;4.8847,-5.3985,0;3.6321,-3.9113,0;4.2365,-4.1302,0;1.6544,-6.1584,0;1.0487,-5.9407,0;.5091,-5.298,0;.3964,-4.6654,0;1.7743,-1.5784,0;2.3541,-1.983,0;5.0769,-6.4752,0;5.1899,-7.1071,0;2.4568,-7.5981,0;2.3432,-6.964,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.4211,-9.7723,0;2.1041,-10.3319,0;.7282,-7.9858,0;1.3714,-7.9823,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3871,-10.7521,0;.7451,-10.7583,0;-.3073,-8.9636,0;.0116,-8.4064,0;3.9426,-6.5611,0;2.3224,-4.6449,0;2.3045,-5.9785,0;2.6202,-3.5756,0;.3751,-2.16,0;3.6027,-8.4472,0;4.9121,-7.8852,0;.0847,-2.9487,0;6.4097,-9.9761,0;5.9064,-9.112,0;6.5901,-9.2924,0;-1.84,-5.4647,0;-2.6093,-4.8258,0;-2.5441,-5.5299,0;1.0392,-2.8544,0;1.6784,-2.5521,0;1.9807,-3.1914,0;2.9881,-5.1598,0;3.6269,-4.8568,0;3.93,-5.4957,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.3773,2.5289,0;1.6125,3.1731,0;2.317,3.2334,0;.073,-11.6969,0;-.8697,-11.363,0;-.5652,-12.0013,0;-1.6234,-10.0776,0;-1.4546,-9.092,0;-2.0318,-9.5004,0;
Duplicates	DB01338
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01338.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01338.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01338.sdf