CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01337 (1531)

Formula C₃₅H₆₀N₂O₄

MW 572.87

InChIKey GVEAYVLWDAFXET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 101

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.94

logP 6.0281

PSA 52.6

MR 175.461

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.92756

PM7_Total_Energy_ev -6650.89785

PM7_Electronic_Energy_ev -80683.16651

PM7_Dipole_Debye 4.55666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.977

PM7_LUMO_Energy_ev -4.958

PM7_COSMO_Area_square_ang 559.72

PM7_COSMO_Volue_cubic_ang 751.06

PM7_Electron_Affinity_ev 4.958

PM7_Ionization_Energy_ev 14.977

PM7_Energy_Gap_ev 10.019

PM7_Global_Hardness_ev 5.0095

PM7_Global_Softness_ev 0.19962072063080147

PM7_Chemical_Potential_ev -9.9675

PM7_Electronigativity_ev 9.9675

PM7_Back_Donation_Energy_ev -1.252375

PM7_Electrophilicity_ev 9.916264722028146

OPENEYE_Name [(2~{S},3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{S},17~{R})-17-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-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(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C

InChI 1/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2

InChI_3D 1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

AuxInfo 1/0/N:30,31,32,33,34,35,3,4,5,6,7,8,9,10,11,12,16,17,18,19,14,13,15,1,2,20,21,22,23,24,25,26,27,28,29,36,37,38,39,40,41/E:(9,10)(11,12)(17,18)(19,20)/CRV:36+1,37+1/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;;s9;;s11;;;;s5;s6;s7;s8;s9s14;s10;s11s21;s13s21;s13;s15;s14s25;s24;s12s23s27;s15s20s22;s1;s2;s28;s29;;;s16s17s24s34;s18s19s25s35;d1;d2;s1s26;s2s27;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;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;/rC:-8.9246,3.422,0;-.6227,6.557,0;;-8.9973,8.8312,0;-.8675,.4975,0;.8675,.4975,0;-8.0111,8.6651,0;-9.6386,8.0639,0;-5.738,3.2595,0;-4.7477,3.0883,0;-3.8143,5.5857,0;-2.8172,5.4125,0;-1.774,2.5727,0;-7.0723,4.3698,0;-5.787,5.9167,0;-.8675,1.5027,0;.8675,1.5027,0;-7.6628,7.7222,0;-9.2903,7.121,0;-6.0857,4.1971,0;-4.1047,3.8605,0;-4.4546,4.808,0;-3.1138,3.6889,0;-1.1275,3.3488,0;-6.7791,6.0807,0;-7.4218,5.3072,0;-1.4728,4.3009,0;-2.4673,4.4649,0;-5.4441,4.9714,0;-9.7872,2.9161,0;-.6297,7.557,0;-2.1184,3.5277,0;-5.094,4.0346,0;1.1275,3.3488,0;-8.8944,5.2992,0;0,2.0104,0;-8.3006,6.9454,0;-8.0552,2.9279,0;.2469,6.0631,0;-8.9314,4.422,0;-1.4851,6.0509,0;.321,-.3833,0;-.321,-.3833,0;-9.4312,9.0795,0;-8.829,9.302,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-8.0145,9.1651,0;-7.5192,8.7548,0;-10.0707,7.8122,0;-9.9611,8.446,0;-5.7359,2.7595,0;-6.23,3.1702,0;-4.3138,2.8399,0;-4.9171,2.6179,0;-4.2491,5.8326,0;-3.6456,6.0563,0;-2.8188,5.9125,0;-2.3251,5.5013,0;-1.3899,2.2526,0;-2.0941,2.1885,0;-7.0706,3.8698,0;-7.5642,4.2802,0;-5.7904,6.4167,0;-5.2949,6.0049,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.2315,7.9752,0;-7.338,7.342,0;-9.2898,6.621,0;-9.7824,7.0328,0;-6.2585,4.6663,0;-3.7848,4.2447,0;-4.6304,5.2761,0;-3.3236,3.235,0;-.6946,3.5989,0;-6.6122,6.552,0;-7.7454,5.6884,0;-.9807,4.3892,0;-10.0401,3.3474,0;-9.5343,2.4848,0;-10.2185,2.6632,0;-1.1297,7.5534,0;-.1297,7.5605,0;-.6332,8.057,0;-2.587,3.3533,0;-1.944,3.0592,0;-1.6498,3.7022,0;-4.6257,4.2096,0;-5.5624,3.8596,0;-4.919,3.5663,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;-8.4241,5.1295,0;-9.3647,5.4689,0;-9.0641,4.8289,0;

Duplicates DB01337

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01337.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01337.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01337.sdf

Formula	C₃₅H₆₀N₂O₄
MW	572.87
InChIKey	GVEAYVLWDAFXET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	101
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.94
logP	6.0281
PSA	52.6
MR	175.461
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.92756
PM7_Total_Energy_ev	-6650.89785
PM7_Electronic_Energy_ev	-80683.16651
PM7_Dipole_Debye	4.55666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.977
PM7_LUMO_Energy_ev	-4.958
PM7_COSMO_Area_square_ang	559.72
PM7_COSMO_Volue_cubic_ang	751.06
PM7_Electron_Affinity_ev	4.958
PM7_Ionization_Energy_ev	14.977
PM7_Energy_Gap_ev	10.019
PM7_Global_Hardness_ev	5.0095
PM7_Global_Softness_ev	0.19962072063080147
PM7_Chemical_Potential_ev	-9.9675
PM7_Electronigativity_ev	9.9675
PM7_Back_Donation_Energy_ev	-1.252375
PM7_Electrophilicity_ev	9.916264722028146
OPENEYE_Name	[(2~{S},3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{S},17~{R})-17-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-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(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C
InChI	1/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2
InChI_3D	1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
AuxInfo	1/0/N:30,31,32,33,34,35,3,4,5,6,7,8,9,10,11,12,16,17,18,19,14,13,15,1,2,20,21,22,23,24,25,26,27,28,29,36,37,38,39,40,41/E:(9,10)(11,12)(17,18)(19,20)/CRV:36+1,37+1/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;;s9;;s11;;;;s5;s6;s7;s8;s9s14;s10;s11s21;s13s21;s13;s15;s14s25;s24;s12s23s27;s15s20s22;s1;s2;s28;s29;;;s16s17s24s34;s18s19s25s35;d1;d2;s1s26;s2s27;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;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;/rC:-8.9246,3.422,0;-.6227,6.557,0;;-8.9973,8.8312,0;-.8675,.4975,0;.8675,.4975,0;-8.0111,8.6651,0;-9.6386,8.0639,0;-5.738,3.2595,0;-4.7477,3.0883,0;-3.8143,5.5857,0;-2.8172,5.4125,0;-1.774,2.5727,0;-7.0723,4.3698,0;-5.787,5.9167,0;-.8675,1.5027,0;.8675,1.5027,0;-7.6628,7.7222,0;-9.2903,7.121,0;-6.0857,4.1971,0;-4.1047,3.8605,0;-4.4546,4.808,0;-3.1138,3.6889,0;-1.1275,3.3488,0;-6.7791,6.0807,0;-7.4218,5.3072,0;-1.4728,4.3009,0;-2.4673,4.4649,0;-5.4441,4.9714,0;-9.7872,2.9161,0;-.6297,7.557,0;-2.1184,3.5277,0;-5.094,4.0346,0;1.1275,3.3488,0;-8.8944,5.2992,0;0,2.0104,0;-8.3006,6.9454,0;-8.0552,2.9279,0;.2469,6.0631,0;-8.9314,4.422,0;-1.4851,6.0509,0;.321,-.3833,0;-.321,-.3833,0;-9.4312,9.0795,0;-8.829,9.302,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-8.0145,9.1651,0;-7.5192,8.7548,0;-10.0707,7.8122,0;-9.9611,8.446,0;-5.7359,2.7595,0;-6.23,3.1702,0;-4.3138,2.8399,0;-4.9171,2.6179,0;-4.2491,5.8326,0;-3.6456,6.0563,0;-2.8188,5.9125,0;-2.3251,5.5013,0;-1.3899,2.2526,0;-2.0941,2.1885,0;-7.0706,3.8698,0;-7.5642,4.2802,0;-5.7904,6.4167,0;-5.2949,6.0049,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.2315,7.9752,0;-7.338,7.342,0;-9.2898,6.621,0;-9.7824,7.0328,0;-6.2585,4.6663,0;-3.7848,4.2447,0;-4.6304,5.2761,0;-3.3236,3.235,0;-.6946,3.5989,0;-6.6122,6.552,0;-7.7454,5.6884,0;-.9807,4.3892,0;-10.0401,3.3474,0;-9.5343,2.4848,0;-10.2185,2.6632,0;-1.1297,7.5534,0;-.1297,7.5605,0;-.6332,8.057,0;-2.587,3.3533,0;-1.944,3.0592,0;-1.6498,3.7022,0;-4.6257,4.2096,0;-5.5624,3.8596,0;-4.919,3.5663,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;-8.4241,5.1295,0;-9.3647,5.4689,0;-9.0641,4.8289,0;
Duplicates	DB01337
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01337.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01337.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01337.sdf