CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02010_p0 (2260)

Formula C₂₈H₂₆N₄O₃

MW 466.54

InChIKey HKSZLNNOFSGOKW-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 8

Number_Bonds 68

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 5.0737

PSA 69.45

MR 139.395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.83263

PM7_Total_Energy_ev -5418.19883

PM7_Electronic_Energy_ev -55783.77165

PM7_Dipole_Debye 10.05857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.54

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 412.19

PM7_COSMO_Volue_cubic_ang 533.34

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 7.54

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -3.967

PM7_Electronigativity_ev 3.967

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 2.202223481668066

OPENEYE_Name (2~{S},3~{R},4~{R},6~{R})-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)CNC4=O

Canonical_SMILES CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O

InChI 1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/f/h30H

InChI_3D 1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1

AuxInfo 1/1/N:26,27,28,1,2,3,4,5,6,7,8,21,20,9,10,14,22,15,16,24,12,11,13,17,18,23,19,25,32,31,29,30,33,35,34/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;;s21;s22;s21;s23;s25;;;s15s17s24;s16s18s25;s19s20;s22s27;d19;s24s25;s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;/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;4.8698,-.1497,0;.7709,-4.2059,0;.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;-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;5.2743,.1441,0;5.2044,-.5213,0;.3895,-3.8826,0;1.1524,-4.5292,0;.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;

Duplicates DB02010_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02010_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02010_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02010_p0.sdf

Formula	C₂₈H₂₆N₄O₃
MW	466.54
InChIKey	HKSZLNNOFSGOKW-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	8
Number_Bonds	68
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	5.0737
PSA	69.45
MR	139.395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.83263
PM7_Total_Energy_ev	-5418.19883
PM7_Electronic_Energy_ev	-55783.77165
PM7_Dipole_Debye	10.05857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.54
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	412.19
PM7_COSMO_Volue_cubic_ang	533.34
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	7.54
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-3.967
PM7_Electronigativity_ev	3.967
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	2.202223481668066
OPENEYE_Name	(2~{S},3~{R},4~{R},6~{R})-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)CNC4=O
Canonical_SMILES	CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
InChI	1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/f/h30H
InChI_3D	1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
AuxInfo	1/1/N:26,27,28,1,2,3,4,5,6,7,8,21,20,9,10,14,22,15,16,24,12,11,13,17,18,23,19,25,32,31,29,30,33,35,34/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;;s21;s22;s21;s23;s25;;;s15s17s24;s16s18s25;s19s20;s22s27;d19;s24s25;s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;/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;4.8698,-.1497,0;.7709,-4.2059,0;.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;-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;5.2743,.1441,0;5.2044,-.5213,0;.3895,-3.8826,0;1.1524,-4.5292,0;.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;
Duplicates	DB02010_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02010_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02010_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02010_p0.sdf