CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01933_p0 (2168)

Formula C₂₈H₂₆N₄O₄

MW 482.54

InChIKey PBCZSGKMGDDXIJ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 8

Number_Bonds 69

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.5646

PSA 89.68

MR 140.557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.5601

PM7_Total_Energy_ev -5713.64087

PM7_Electronic_Energy_ev -59041.65358

PM7_Dipole_Debye 11.16668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.691

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 418.37

PM7_COSMO_Volue_cubic_ang 544.81

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 7.691

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -4.1095

PM7_Electronigativity_ev 4.1095

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 2.3576700055842523

OPENEYE_Name (2~{S},3~{R},4~{R},6~{R},18~{R})-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

SMILES c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C(C7(O8)C)OC)NC)C(NC4=O)O

Canonical_SMILES CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3[C@H](NC1=O)O

InChI 1/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/f/h30H

InChI_3D 1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1

AuxInfo 1/1/N:26,27,28,1,2,3,4,5,6,7,8,20,9,10,22,15,16,24,11,12,13,14,17,18,23,19,21,25,32,31,29,30,33,35,36,34/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;;s14;s20;s22;s20;s23;s25;;;s15s17s24;s16s18s25;s19s21;s22s27;d19;s24s25;s21;s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;s35;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;4.2007,-.8929,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;3.3917,.5084,0;.7709,-4.2059,0;4.8698,-.1497,0;.1243,-4.9687,0;-.6385,-4.3221,0;1.4175,-3.443,0;-1.4013,-3.6755,0;-1.862,-4.5631,0;-.1849,-6.6729,0;-2.4166,-6.4199,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;-.5223,-5.7315,0;2.6485,1.1775,0;-2.3692,-3.4239,0;5.6789,.438,0;-1.77,-5.657,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;.3895,-3.8826,0;1.1524,-4.5292,0;5.2044,-.5213,0;.5058,-5.292,0;-.3152,-3.9407,0;.9737,-3.2127,0;-1.4182,-4.7934,0;-2.0923,-5.0069,0;-2.3058,-4.3327,0;.2858,-6.5042,0;-.6556,-6.8416,0;-.0163,-7.1436,0;-2.0352,-6.7432,0;-2.7981,-6.0966,0;-2.7399,-6.8013,0;4.5732,1.1731,0;-1.0142,-5.6422,0;5.6266,.9353,0;

Duplicates DB01933_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01933_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01933_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01933_p0.sdf

Formula	C₂₈H₂₆N₄O₄
MW	482.54
InChIKey	PBCZSGKMGDDXIJ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	8
Number_Bonds	69
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.5646
PSA	89.68
MR	140.557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.5601
PM7_Total_Energy_ev	-5713.64087
PM7_Electronic_Energy_ev	-59041.65358
PM7_Dipole_Debye	11.16668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.691
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	418.37
PM7_COSMO_Volue_cubic_ang	544.81
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	7.691
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-4.1095
PM7_Electronigativity_ev	4.1095
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	2.3576700055842523
OPENEYE_Name	(2~{S},3~{R},4~{R},6~{R},18~{R})-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
SMILES	c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C(C7(O8)C)OC)NC)C(NC4=O)O
Canonical_SMILES	CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3[C@H](NC1=O)O
InChI	1/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/f/h30H
InChI_3D	1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
AuxInfo	1/1/N:26,27,28,1,2,3,4,5,6,7,8,20,9,10,22,15,16,24,11,12,13,14,17,18,23,19,21,25,32,31,29,30,33,35,36,34/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;;s14;s20;s22;s20;s23;s25;;;s15s17s24;s16s18s25;s19s21;s22s27;d19;s24s25;s21;s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;s35;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;4.2007,-.8929,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;3.3917,.5084,0;.7709,-4.2059,0;4.8698,-.1497,0;.1243,-4.9687,0;-.6385,-4.3221,0;1.4175,-3.443,0;-1.4013,-3.6755,0;-1.862,-4.5631,0;-.1849,-6.6729,0;-2.4166,-6.4199,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;-.5223,-5.7315,0;2.6485,1.1775,0;-2.3692,-3.4239,0;5.6789,.438,0;-1.77,-5.657,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;.3895,-3.8826,0;1.1524,-4.5292,0;5.2044,-.5213,0;.5058,-5.292,0;-.3152,-3.9407,0;.9737,-3.2127,0;-1.4182,-4.7934,0;-2.0923,-5.0069,0;-2.3058,-4.3327,0;.2858,-6.5042,0;-.6556,-6.8416,0;-.0163,-7.1436,0;-2.0352,-6.7432,0;-2.7981,-6.0966,0;-2.7399,-6.8013,0;4.5732,1.1731,0;-1.0142,-5.6422,0;5.6266,.9353,0;
Duplicates	DB01933_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01933_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01933_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01933_p0.sdf