CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00728_p7 (813)

Formula C₃₂H₅₄N₂O₄

MW 530.79

InChIKey YXRDKMPIGHSVRX-HNPSNEQHNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 92

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.57

logP 4.5184

PSA 60.2

MR 161.434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.48027

PM7_Total_Energy_ev -6199.52529

PM7_Electronic_Energy_ev -71974.12741

PM7_Dipole_Debye 5.66458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.108

PM7_LUMO_Energy_ev -5.291

PM7_COSMO_Area_square_ang 516.73

PM7_COSMO_Volue_cubic_ang 698.25

PM7_Electron_Affinity_ev 5.291

PM7_Ionization_Energy_ev 15.108

PM7_Energy_Gap_ev 9.817

PM7_Global_Hardness_ev 4.9085

PM7_Global_Softness_ev 0.20372822654578793

PM7_Chemical_Potential_ev -10.1995

PM7_Electronigativity_ev 10.1995

PM7_Back_Donation_Energy_ev -1.227125

PM7_Electrophilicity_ev 10.596903356422532

OPENEYE_Name [(2~{S},3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{S},17~{R})-16-(1-allylpyrrolidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-morpholin-4-ium-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate

SMILES C=CC[N+]1(CCCC1)C2CC3C4CCC5CC(C(CC5(C4CCC3(C2OC(=O)C)C)C)[NH+]6CCOCC6)O

Canonical_SMILES C=CC[N+]1(CCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)[NH+]1CCOCC1

InChI 1/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/p+1/fC32H54N2O4/h33H/q+2

InChI_3D 1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/p+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

AuxInfo 1/1/N:1,29,30,31,2,4,5,6,7,8,9,13,14,32,15,16,17,18,11,10,12,3,19,20,21,22,23,24,25,26,27,28,33,34,35,37,36,38/E:(6,7)(12,13)(15,16)(17,18)/F:m/E:m/CRV:34+1/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;;s8;;;;;;s4;s5;s13;s14;s6s11;s7;s8s20;s10s20;s12;s10;s11s23;s24;s9s22s26;s12s19s21;s3;s27;s28;s2;s13s14s23;s15s16s24s32;d3;s17s18;s25;s3s26;s1;s1;s2;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;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s33;/rC:3.5588,-7.9518,0;4.2502,-8.6742,0;8.7099,-4.9095,0;8.5176,-8.3088,0;8.0442,-9.1914,0;1.9812,-4.8463,0;2.8493,-5.3526,0;4.5962,-3.3386,0;5.4701,-3.8491,0;5.4556,-6.8745,0;1.1187,-3.3399,0;2.8634,-2.3394,0;;1.735,0,0;7.8237,-7.5888,0;7.0581,-9.0163,0;0,1.0052,0;1.735,1.0052,0;1.9829,-3.8463,0;3.7215,-4.8537,0;3.7246,-3.8436,0;4.5901,-5.3606,0;1.9911,-1.8392,0;6.3325,-6.3731,0;1.1187,-2.3394,0;6.3415,-5.3603,0;5.4669,-4.8593,0;2.8546,-3.3449,0;9.6939,-5.0879,0;5.4665,-5.8593,0;1.9912,-2.8404,0;5.2216,-8.4367,0;.8675,-.4975,0;6.9215,-8.021,0;8.3724,-3.9682,0;.8675,1.5129,0;-.605,-2.6416,0;8.0634,-5.6725,0;3.0731,-8.0706,0;3.6988,-7.4718,0;4.1102,-9.1542,0;8.9313,-8.5895,0;8.8397,-7.9264,0;7.9054,-9.6717,0;8.5073,-9.38,0;1.8085,-5.3155,0;1.489,-4.7582,0;3.1691,-5.737,0;2.5263,-5.7342,0;4.2751,-2.9554,0;4.9187,-2.9565,0;5.6432,-3.3801,0;5.9622,-3.9378,0;5.7037,-7.3085,0;5.0215,-7.1226,0;.9457,-3.809,0;.6265,-3.252,0;3.0349,-1.8697,0;3.3554,-2.4286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;8.2186,-7.2822,0;7.5609,-7.1635,0;6.5583,-9.0324,0;7.0222,-9.515,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.4155,-4.097,0;4.1555,-4.6054,0;3.2916,-4.0936,0;4.235,-5.7126,0;2.3121,-1.4558,0;6.8255,-6.2899,0;.9486,-1.8692,0;6.5129,-4.8906,0;9.7831,-4.596,0;10.1859,-5.1771,0;9.6047,-5.5799,0;5.9665,-5.8595,0;4.9665,-5.8591,0;5.4663,-6.3593,0;1.7389,-3.2721,0;2.2434,-2.4087,0;1.5595,-2.5882,0;5.1028,-7.951,0;5.3403,-8.9224,0;-.926,-2.2583,0;.5465,-.8808,0;

Duplicates DB00728_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00728_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00728_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00728_p7.sdf

Formula	C₃₂H₅₄N₂O₄
MW	530.79
InChIKey	YXRDKMPIGHSVRX-HNPSNEQHNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	92
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.57
logP	4.5184
PSA	60.2
MR	161.434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.48027
PM7_Total_Energy_ev	-6199.52529
PM7_Electronic_Energy_ev	-71974.12741
PM7_Dipole_Debye	5.66458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.108
PM7_LUMO_Energy_ev	-5.291
PM7_COSMO_Area_square_ang	516.73
PM7_COSMO_Volue_cubic_ang	698.25
PM7_Electron_Affinity_ev	5.291
PM7_Ionization_Energy_ev	15.108
PM7_Energy_Gap_ev	9.817
PM7_Global_Hardness_ev	4.9085
PM7_Global_Softness_ev	0.20372822654578793
PM7_Chemical_Potential_ev	-10.1995
PM7_Electronigativity_ev	10.1995
PM7_Back_Donation_Energy_ev	-1.227125
PM7_Electrophilicity_ev	10.596903356422532
OPENEYE_Name	[(2~{S},3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{S},17~{R})-16-(1-allylpyrrolidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-morpholin-4-ium-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate
SMILES	C=CC[N+]1(CCCC1)C2CC3C4CCC5CC(C(CC5(C4CCC3(C2OC(=O)C)C)C)[NH+]6CCOCC6)O
Canonical_SMILES	C=CC[N+]1(CCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)[NH+]1CCOCC1
InChI	1/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/p+1/fC32H54N2O4/h33H/q+2
InChI_3D	1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/p+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
AuxInfo	1/1/N:1,29,30,31,2,4,5,6,7,8,9,13,14,32,15,16,17,18,11,10,12,3,19,20,21,22,23,24,25,26,27,28,33,34,35,37,36,38/E:(6,7)(12,13)(15,16)(17,18)/F:m/E:m/CRV:34+1/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;;s8;;;;;;s4;s5;s13;s14;s6s11;s7;s8s20;s10s20;s12;s10;s11s23;s24;s9s22s26;s12s19s21;s3;s27;s28;s2;s13s14s23;s15s16s24s32;d3;s17s18;s25;s3s26;s1;s1;s2;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;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s33;/rC:3.5588,-7.9518,0;4.2502,-8.6742,0;8.7099,-4.9095,0;8.5176,-8.3088,0;8.0442,-9.1914,0;1.9812,-4.8463,0;2.8493,-5.3526,0;4.5962,-3.3386,0;5.4701,-3.8491,0;5.4556,-6.8745,0;1.1187,-3.3399,0;2.8634,-2.3394,0;;1.735,0,0;7.8237,-7.5888,0;7.0581,-9.0163,0;0,1.0052,0;1.735,1.0052,0;1.9829,-3.8463,0;3.7215,-4.8537,0;3.7246,-3.8436,0;4.5901,-5.3606,0;1.9911,-1.8392,0;6.3325,-6.3731,0;1.1187,-2.3394,0;6.3415,-5.3603,0;5.4669,-4.8593,0;2.8546,-3.3449,0;9.6939,-5.0879,0;5.4665,-5.8593,0;1.9912,-2.8404,0;5.2216,-8.4367,0;.8675,-.4975,0;6.9215,-8.021,0;8.3724,-3.9682,0;.8675,1.5129,0;-.605,-2.6416,0;8.0634,-5.6725,0;3.0731,-8.0706,0;3.6988,-7.4718,0;4.1102,-9.1542,0;8.9313,-8.5895,0;8.8397,-7.9264,0;7.9054,-9.6717,0;8.5073,-9.38,0;1.8085,-5.3155,0;1.489,-4.7582,0;3.1691,-5.737,0;2.5263,-5.7342,0;4.2751,-2.9554,0;4.9187,-2.9565,0;5.6432,-3.3801,0;5.9622,-3.9378,0;5.7037,-7.3085,0;5.0215,-7.1226,0;.9457,-3.809,0;.6265,-3.252,0;3.0349,-1.8697,0;3.3554,-2.4286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;8.2186,-7.2822,0;7.5609,-7.1635,0;6.5583,-9.0324,0;7.0222,-9.515,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.4155,-4.097,0;4.1555,-4.6054,0;3.2916,-4.0936,0;4.235,-5.7126,0;2.3121,-1.4558,0;6.8255,-6.2899,0;.9486,-1.8692,0;6.5129,-4.8906,0;9.7831,-4.596,0;10.1859,-5.1771,0;9.6047,-5.5799,0;5.9665,-5.8595,0;4.9665,-5.8591,0;5.4663,-6.3593,0;1.7389,-3.2721,0;2.2434,-2.4087,0;1.5595,-2.5882,0;5.1028,-7.951,0;5.3403,-8.9224,0;-.926,-2.2583,0;.5465,-.8808,0;
Duplicates	DB00728_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00728_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00728_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00728_p7.sdf