CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13705_m1 (11484)

Formula C₃₈H₇₄N₂O₄

MW 623.01

InChIKey ZADGGFKUEYIBJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 118

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 119

Rotat_Bonds 21

Unbranched_Chain 10

Chiral_Centers 6

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 10.44

logP 8.268

PSA 52.6

MR 187.871

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.27477

PM7_Total_Energy_ev -7209.12208

PM7_Electronic_Energy_ev -86270.26638

PM7_Dipole_Debye 22.05525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.001

PM7_LUMO_Energy_ev -5.535

PM7_COSMO_Area_square_ang 699.32

PM7_COSMO_Volue_cubic_ang 897.15

PM7_Electron_Affinity_ev 5.535

PM7_Ionization_Energy_ev 14.001

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -9.768

PM7_Electronigativity_ev 9.768

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 11.27023671155209

OPENEYE_Name [2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]-2-oxo-ethyl]-[10-[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]-2-oxo-ethyl]-dimethyl-ammonio]decyl]-dimethyl-ammonium

SMILES C(=O)(C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)OC1CC(CCC1C(C)C)C)OC2CC(CCC2C(C)C)C

Canonical_SMILES C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C[N+](CCCCCCCCCC[N+](CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)(C)C)(C)C)C(C)C

InChI 1/C38H74N2O4/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4/h29-36H,11-28H2,1-10H3/q+2

InChI_3D 1S/C38H74N2O4/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4/h29-36H,11-28H2,1-10H3/q+2/t31-,32-,33+,34+,35-,36-/m1/s1

AuxInfo 1/0/N:17,18,19,20,15,16,21,22,23,24,27,28,29,30,31,32,33,34,3,4,5,6,35,36,7,8,25,26,37,38,9,10,11,12,13,14,1,2,39,40,41,42,43,44/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/CRV:39+1,40+1/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s3s7;s4s8;s5;s6;s7s11;s8s12;s9;s10;;;;;;;;;s1;s2;;s27;s27;s28;s29;s30;s31;s32;s33;s34;s11s17s18;s12s19s20;s21s22s25s35;s23s24s26s36;d1;d2;s1s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;/rC:-.3041,3.7155,0;-7.3076,-3.4922,0;;-11.5967,-4.2795,0;-.8675,.4975,0;-11.0992,-3.412,0;.8675,1.5027,0;-10.094,-5.147,0;.8675,.4975,0;-11.0992,-5.147,0;-.8675,1.5027,0;-10.094,-3.412,0;0,2.0104,0;-9.5863,-4.2795,0;2.5912,.7997,0;-10.797,-6.8707,0;-3.5748,1.0198,0;-2.7659,2.1799,0;-9.4169,-1.5136,0;-10.5769,-.7047,0;-.8279,5.8894,0;-2.237,6.0099,0;-5.1338,-2.9684,0;-5.0133,-1.5593,0;-.9484,4.4803,0;-6.5428,-2.8479,0;-5.4166,2.0236,0;-6.1814,1.3793,0;-4.6518,2.6679,0;-6.9462,.735,0;-3.887,3.3122,0;-7.7109,.0908,0;-3.1223,3.9565,0;-7.0666,-.674,0;-2.3575,4.6008,0;-6.4224,-1.4388,0;-2.5903,1.1954,0;-10.4013,-1.6892,0;-1.5927,5.2451,0;-5.7781,-2.2036,0;.6803,3.8911,0;-7.132,-4.4766,0;-.6443,2.7752,0;-8.248,-3.152,0;.321,-.3833,0;-.321,-.3833,0;-11.9801,-4.6005,0;-11.9801,-3.9585,0;-1.0376,.0273,0;-1.36,.5838,0;-11.5694,-3.2419,0;-11.0129,-2.9195,0;1.0404,1.9719,0;1.3597,1.4149,0;-9.6249,-5.3199,0;-10.1818,-5.6392,0;1.0376,.0273,0;-11.5694,-5.3171,0;-1.0404,1.9719,0;-9.6249,-3.2391,0;.3221,2.3928,0;-9.204,-4.6017,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-10.3045,-6.7844,0;-11.2895,-6.9571,0;-10.7107,-7.3632,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;-9.5046,-1.0214,0;-9.3291,-2.0058,0;-8.9246,-1.4258,0;-11.0691,-.7925,0;-10.0847,-.6169,0;-10.6647,-.2125,0;-.5058,5.507,0;-1.1501,6.2718,0;-.4455,6.2115,0;-1.8546,6.332,0;-2.5591,6.3923,0;-2.6194,5.6877,0;-5.5162,-3.2905,0;-4.7514,-2.6462,0;-4.8116,-3.3507,0;-5.3354,-1.1769,0;-4.6911,-1.9417,0;-4.6309,-1.2371,0;-.566,4.8025,0;-1.3308,4.1582,0;-6.2207,-3.2303,0;-6.865,-2.4655,0;-5.0945,1.6412,0;-5.7387,2.406,0;-5.8592,.997,0;-6.5035,1.7617,0;-4.3297,2.2855,0;-4.974,3.0503,0;-6.624,.3527,0;-7.2683,1.1174,0;-3.5649,2.9298,0;-4.2092,3.6946,0;-8.0933,-.2314,0;-8.0331,.4731,0;-2.8001,3.5741,0;-3.4444,4.3389,0;-7.449,-.9962,0;-6.6843,-.3519,0;-2.0353,4.2184,0;-2.6796,4.9832,0;-6.8047,-1.7609,0;-6.04,-1.1167,0;-2.5025,.7032,0;-10.8935,-1.777,0;

Duplicates DB13705_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13705_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13705_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13705_m1.sdf

Formula	C₃₈H₇₄N₂O₄
MW	623.01
InChIKey	ZADGGFKUEYIBJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	118
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	119
Rotat_Bonds	21
Unbranched_Chain	10
Chiral_Centers	6
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	10.44
logP	8.268
PSA	52.6
MR	187.871
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.27477
PM7_Total_Energy_ev	-7209.12208
PM7_Electronic_Energy_ev	-86270.26638
PM7_Dipole_Debye	22.05525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.001
PM7_LUMO_Energy_ev	-5.535
PM7_COSMO_Area_square_ang	699.32
PM7_COSMO_Volue_cubic_ang	897.15
PM7_Electron_Affinity_ev	5.535
PM7_Ionization_Energy_ev	14.001
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-9.768
PM7_Electronigativity_ev	9.768
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	11.27023671155209
OPENEYE_Name	[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]-2-oxo-ethyl]-[10-[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]-2-oxo-ethyl]-dimethyl-ammonio]decyl]-dimethyl-ammonium
SMILES	C(=O)(C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)OC1CC(CCC1C(C)C)C)OC2CC(CCC2C(C)C)C
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C[N+](CCCCCCCCCC[N+](CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)(C)C)(C)C)C(C)C
InChI	1/C38H74N2O4/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4/h29-36H,11-28H2,1-10H3/q+2
InChI_3D	1S/C38H74N2O4/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4/h29-36H,11-28H2,1-10H3/q+2/t31-,32-,33+,34+,35-,36-/m1/s1
AuxInfo	1/0/N:17,18,19,20,15,16,21,22,23,24,27,28,29,30,31,32,33,34,3,4,5,6,35,36,7,8,25,26,37,38,9,10,11,12,13,14,1,2,39,40,41,42,43,44/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/CRV:39+1,40+1/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s3s7;s4s8;s5;s6;s7s11;s8s12;s9;s10;;;;;;;;;s1;s2;;s27;s27;s28;s29;s30;s31;s32;s33;s34;s11s17s18;s12s19s20;s21s22s25s35;s23s24s26s36;d1;d2;s1s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;/rC:-.3041,3.7155,0;-7.3076,-3.4922,0;;-11.5967,-4.2795,0;-.8675,.4975,0;-11.0992,-3.412,0;.8675,1.5027,0;-10.094,-5.147,0;.8675,.4975,0;-11.0992,-5.147,0;-.8675,1.5027,0;-10.094,-3.412,0;0,2.0104,0;-9.5863,-4.2795,0;2.5912,.7997,0;-10.797,-6.8707,0;-3.5748,1.0198,0;-2.7659,2.1799,0;-9.4169,-1.5136,0;-10.5769,-.7047,0;-.8279,5.8894,0;-2.237,6.0099,0;-5.1338,-2.9684,0;-5.0133,-1.5593,0;-.9484,4.4803,0;-6.5428,-2.8479,0;-5.4166,2.0236,0;-6.1814,1.3793,0;-4.6518,2.6679,0;-6.9462,.735,0;-3.887,3.3122,0;-7.7109,.0908,0;-3.1223,3.9565,0;-7.0666,-.674,0;-2.3575,4.6008,0;-6.4224,-1.4388,0;-2.5903,1.1954,0;-10.4013,-1.6892,0;-1.5927,5.2451,0;-5.7781,-2.2036,0;.6803,3.8911,0;-7.132,-4.4766,0;-.6443,2.7752,0;-8.248,-3.152,0;.321,-.3833,0;-.321,-.3833,0;-11.9801,-4.6005,0;-11.9801,-3.9585,0;-1.0376,.0273,0;-1.36,.5838,0;-11.5694,-3.2419,0;-11.0129,-2.9195,0;1.0404,1.9719,0;1.3597,1.4149,0;-9.6249,-5.3199,0;-10.1818,-5.6392,0;1.0376,.0273,0;-11.5694,-5.3171,0;-1.0404,1.9719,0;-9.6249,-3.2391,0;.3221,2.3928,0;-9.204,-4.6017,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-10.3045,-6.7844,0;-11.2895,-6.9571,0;-10.7107,-7.3632,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;-9.5046,-1.0214,0;-9.3291,-2.0058,0;-8.9246,-1.4258,0;-11.0691,-.7925,0;-10.0847,-.6169,0;-10.6647,-.2125,0;-.5058,5.507,0;-1.1501,6.2718,0;-.4455,6.2115,0;-1.8546,6.332,0;-2.5591,6.3923,0;-2.6194,5.6877,0;-5.5162,-3.2905,0;-4.7514,-2.6462,0;-4.8116,-3.3507,0;-5.3354,-1.1769,0;-4.6911,-1.9417,0;-4.6309,-1.2371,0;-.566,4.8025,0;-1.3308,4.1582,0;-6.2207,-3.2303,0;-6.865,-2.4655,0;-5.0945,1.6412,0;-5.7387,2.406,0;-5.8592,.997,0;-6.5035,1.7617,0;-4.3297,2.2855,0;-4.974,3.0503,0;-6.624,.3527,0;-7.2683,1.1174,0;-3.5649,2.9298,0;-4.2092,3.6946,0;-8.0933,-.2314,0;-8.0331,.4731,0;-2.8001,3.5741,0;-3.4444,4.3389,0;-7.449,-.9962,0;-6.6843,-.3519,0;-2.0353,4.2184,0;-2.6796,4.9832,0;-6.8047,-1.7609,0;-6.04,-1.1167,0;-2.5025,.7032,0;-10.8935,-1.777,0;
Duplicates	DB13705_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13705_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13705_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13705_m1.sdf