CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13454_p0 (11198)

Formula C₂₉H₂₅N₃O₅

MW 495.53

InChIKey HNDXBGYRMHRUFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.3043

PSA 90.85

MR 136.877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.02874

PM7_Total_Energy_ev -5932.46558

PM7_Electronic_Energy_ev -59945.76385

PM7_Dipole_Debye 2.38002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 425.13

PM7_COSMO_Volue_cubic_ang 570.77

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 2.8250858411445487

OPENEYE_Name [(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-methyl-7-(pyridine-3-carbonyloxy)-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)Oc2ccc3c4c2OC5C46CCN(C(C3)C6C=CC5OC(=O)c7cccnc7)C

Canonical_SMILES O=C(c1cccnc1)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC(=O)c1cccnc1

InChI 1/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3

InChI_3D 1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1

AuxInfo 1/0/N:29,1,2,3,4,5,17,6,18,22,7,8,23,21,9,10,13,11,12,24,26,16,25,14,15,27,19,20,28,30,31,32,33,34,36,37,35/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;;;s3d9;s4d10;s5;d13;s14;s6d15;;d17;s11;s12;s13;;s22;s17;s18;s21s24;s25;s14s22s24s27;;d7s9;d8s10;s23s26s29;d19;d20;s15s27;s16s19;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s29;/rC:-5.2074,.0867,0;-3.9039,-7.7081,0;-4.3484,-.4254,0;-3.5596,-6.7692,0;.8648,-.5226,0;;-5.1904,1.0918,0;-3.2574,-8.4778,0;-3.4556,1.0624,0;-1.9289,-7.3619,0;-3.4727,.0573,0;-2.5754,-6.5922,0;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;-2.616,-.4585,0;-2.2352,-5.6518,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.5607,-3.5661,0;-4.3144,1.5847,0;-2.2666,-8.3086,0;2.5608,-3.5551,0;-2.6343,-1.4583,0;-2.8795,-4.8871,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.2508,-5.4763,0;-5.6442,-.1566,0;-4.3964,-7.7945,0;-4.3569,-.9253,0;-3.8812,-6.3864,0;1.3024,-.2807,0;.0093,.4999,0;-5.6199,1.3478,0;-3.4295,-8.9473,0;-3.0178,1.3037,0;-1.4368,-7.2734,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.4031,-4.4496,0;2.1314,-2.7973,0;-1.3825,-3.695,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;

Duplicates DB13454_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13454_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13454_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13454_p0.sdf

Formula	C₂₉H₂₅N₃O₅
MW	495.53
InChIKey	HNDXBGYRMHRUFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.3043
PSA	90.85
MR	136.877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.02874
PM7_Total_Energy_ev	-5932.46558
PM7_Electronic_Energy_ev	-59945.76385
PM7_Dipole_Debye	2.38002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	425.13
PM7_COSMO_Volue_cubic_ang	570.77
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	2.8250858411445487
OPENEYE_Name	[(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-methyl-7-(pyridine-3-carbonyloxy)-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)Oc2ccc3c4c2OC5C46CCN(C(C3)C6C=CC5OC(=O)c7cccnc7)C
Canonical_SMILES	O=C(c1cccnc1)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC(=O)c1cccnc1
InChI	1/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3
InChI_3D	1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1
AuxInfo	1/0/N:29,1,2,3,4,5,17,6,18,22,7,8,23,21,9,10,13,11,12,24,26,16,25,14,15,27,19,20,28,30,31,32,33,34,36,37,35/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;;;s3d9;s4d10;s5;d13;s14;s6d15;;d17;s11;s12;s13;;s22;s17;s18;s21s24;s25;s14s22s24s27;;d7s9;d8s10;s23s26s29;d19;d20;s15s27;s16s19;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s29;/rC:-5.2074,.0867,0;-3.9039,-7.7081,0;-4.3484,-.4254,0;-3.5596,-6.7692,0;.8648,-.5226,0;;-5.1904,1.0918,0;-3.2574,-8.4778,0;-3.4556,1.0624,0;-1.9289,-7.3619,0;-3.4727,.0573,0;-2.5754,-6.5922,0;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;-2.616,-.4585,0;-2.2352,-5.6518,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.5607,-3.5661,0;-4.3144,1.5847,0;-2.2666,-8.3086,0;2.5608,-3.5551,0;-2.6343,-1.4583,0;-2.8795,-4.8871,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.2508,-5.4763,0;-5.6442,-.1566,0;-4.3964,-7.7945,0;-4.3569,-.9253,0;-3.8812,-6.3864,0;1.3024,-.2807,0;.0093,.4999,0;-5.6199,1.3478,0;-3.4295,-8.9473,0;-3.0178,1.3037,0;-1.4368,-7.2734,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.4031,-4.4496,0;2.1314,-2.7973,0;-1.3825,-3.695,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;
Duplicates	DB13454_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13454_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13454_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13454_p0.sdf