CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01469_p7 (1660)

Formula C₂₇H₃₆NO₅

MW 454.59

InChIKey LFYBMMHFJIAKFE-HZSSXIMYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 7

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 0

XLogP3 0

XLogP 3.2

logP 3.5354

PSA 69.43

MR 129.952

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.63989

PM7_Total_Energy_ev -5457.69929

PM7_Electronic_Energy_ev -57532.7709

PM7_Dipole_Debye 15.19568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.542

PM7_LUMO_Energy_ev -3.508

PM7_COSMO_Area_square_ang 420.04

PM7_COSMO_Volue_cubic_ang 556.86

PM7_Electron_Affinity_ev 3.508

PM7_Ionization_Energy_ev 11.542

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -7.525

PM7_Electronigativity_ev 7.525

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 7.048248070699527

OPENEYE_Name [(1~{R},2~{S},5~{S},6~{R},14~{R},15~{R},19~{R})-19-[(1~{R})-1-hydroxy-1-methyl-butyl]-15-methoxy-5-methyl-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11,16-tetraen-11-yl] acetate

SMILES c1cc(c2c3c1CC4C56C3(CC[NH+]4C)C(O2)C(C=C5)(C(C6)C(C)(CCC)O)OC)OC(=O)C

Canonical_SMILES CCC[C@]([C@H]1C[C@]23C=C[C@]1(OC)[C@H]1[C@]43CC[N@@H+]([C@@H]2Cc2c4c(O1)c(cc2)OC(=O)C)C)(O)C

InChI 1/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/p+1/fC27H36NO5/h28H/q+1

InChI_3D 1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/p+1/t19-,20-,23-,24-,25-,26+,27-/m1/s1

AuxInfo 1/1/N:21,20,22,23,24,25,1,2,26,7,8,11,13,10,12,9,3,6,14,15,4,5,16,27,18,17,19,28,29,31,33,32,30/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;s3;;;s11;s12;s10;;s4s11s16;s7s12s15s17;s8s14s16;s9;;;;;s21;s25;s14s22s26;s13s15s23;d9;s5s16;s27;s6s9;s19s24;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s28;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;4,0,0;4.5,-.866,0;-1.5,-2.5981,0;1.5,.866,0;1.5219,-1.0739,0;4,0,0;.8527,-.3308,0;4.5,-.866,0;2.5,.866,0;3,-1.7321,0;2.5,-.866,0;3,0,0;4,-1.7321,0;-2,-3.4641,0;7.7689,-2.0393,0;6.6066,.9016,0;1.1007,2.3692,0;5,-3.4641,0;7.1262,-1.2732,0;6.4834,-.5072,0;5.8406,.2589,0;1.1617,.6203,0;-2,-1.7321,0;2.3309,-2.4752,0;5.1978,1.0249,0;-.5,-2.5981,0;4.5,-2.5981,0;-.25,.433,0;-1,-.866,0;4.25,.433,0;5,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;1.7092,-1.5375,0;1.0978,-1.3389,0;3.9132,.4924,0;4.4698,.171,0;.5449,-.7248,0;.4112,-.0961,0;4.883,-1.1874,0;2.75,1.299,0;3.2034,-2.1888,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;8.152,-1.7179,0;7.3859,-2.3607,0;8.0903,-2.4223,0;6.928,.5186,0;6.2852,1.2847,0;6.9896,1.223,0;.601,2.3517,0;1.6004,2.3866,0;1.0832,2.8689,0;4.567,-3.7141,0;5.433,-3.2141,0;5.25,-3.8971,0;6.7431,-1.5946,0;7.5092,-.9518,0;6.8664,-.1858,0;6.1003,-.8286,0;5.3688,1.4947,0;.6666,.6899,0;

Duplicates DB01469_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01469_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01469_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01469_p7.sdf

Formula	C₂₇H₃₆NO₅
MW	454.59
InChIKey	LFYBMMHFJIAKFE-HZSSXIMYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	7
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	0
XLogP3	0
XLogP	3.2
logP	3.5354
PSA	69.43
MR	129.952
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.63989
PM7_Total_Energy_ev	-5457.69929
PM7_Electronic_Energy_ev	-57532.7709
PM7_Dipole_Debye	15.19568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.542
PM7_LUMO_Energy_ev	-3.508
PM7_COSMO_Area_square_ang	420.04
PM7_COSMO_Volue_cubic_ang	556.86
PM7_Electron_Affinity_ev	3.508
PM7_Ionization_Energy_ev	11.542
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-7.525
PM7_Electronigativity_ev	7.525
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	7.048248070699527
OPENEYE_Name	[(1~{R},2~{S},5~{S},6~{R},14~{R},15~{R},19~{R})-19-[(1~{R})-1-hydroxy-1-methyl-butyl]-15-methoxy-5-methyl-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11,16-tetraen-11-yl] acetate
SMILES	c1cc(c2c3c1CC4C56C3(CC[NH+]4C)C(O2)C(C=C5)(C(C6)C(C)(CCC)O)OC)OC(=O)C
Canonical_SMILES	CCC[C@]([C@H]1C[C@]23C=C[C@]1(OC)[C@H]1[C@]43CC[N@@H+]([C@@H]2Cc2c4c(O1)c(cc2)OC(=O)C)C)(O)C
InChI	1/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/p+1/fC27H36NO5/h28H/q+1
InChI_3D	1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/p+1/t19-,20-,23-,24-,25-,26+,27-/m1/s1
AuxInfo	1/1/N:21,20,22,23,24,25,1,2,26,7,8,11,13,10,12,9,3,6,14,15,4,5,16,27,18,17,19,28,29,31,33,32,30/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;s3;;;s11;s12;s10;;s4s11s16;s7s12s15s17;s8s14s16;s9;;;;;s21;s25;s14s22s26;s13s15s23;d9;s5s16;s27;s6s9;s19s24;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s28;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;4,0,0;4.5,-.866,0;-1.5,-2.5981,0;1.5,.866,0;1.5219,-1.0739,0;4,0,0;.8527,-.3308,0;4.5,-.866,0;2.5,.866,0;3,-1.7321,0;2.5,-.866,0;3,0,0;4,-1.7321,0;-2,-3.4641,0;7.7689,-2.0393,0;6.6066,.9016,0;1.1007,2.3692,0;5,-3.4641,0;7.1262,-1.2732,0;6.4834,-.5072,0;5.8406,.2589,0;1.1617,.6203,0;-2,-1.7321,0;2.3309,-2.4752,0;5.1978,1.0249,0;-.5,-2.5981,0;4.5,-2.5981,0;-.25,.433,0;-1,-.866,0;4.25,.433,0;5,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;1.7092,-1.5375,0;1.0978,-1.3389,0;3.9132,.4924,0;4.4698,.171,0;.5449,-.7248,0;.4112,-.0961,0;4.883,-1.1874,0;2.75,1.299,0;3.2034,-2.1888,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;8.152,-1.7179,0;7.3859,-2.3607,0;8.0903,-2.4223,0;6.928,.5186,0;6.2852,1.2847,0;6.9896,1.223,0;.601,2.3517,0;1.6004,2.3866,0;1.0832,2.8689,0;4.567,-3.7141,0;5.433,-3.2141,0;5.25,-3.8971,0;6.7431,-1.5946,0;7.5092,-.9518,0;6.8664,-.1858,0;6.1003,-.8286,0;5.3688,1.4947,0;.6666,.6899,0;
Duplicates	DB01469_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01469_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01469_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01469_p7.sdf