CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16200_p7 (12907)

Formula C₂₅H₃₀N₂O₄

MW 422.52

InChIKey RENRQMCACQEWFC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

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 4.59

logP 5.0774

PSA 75.99

MR 126.563

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.93272

PM7_Total_Energy_ev -5026.95863

PM7_Electronic_Energy_ev -46495.70594

PM7_Dipole_Debye 30.26873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.306

PM7_LUMO_Energy_ev -1.471

PM7_COSMO_Area_square_ang 426.81

PM7_COSMO_Volue_cubic_ang 521

PM7_Electron_Affinity_ev 1.471

PM7_Ionization_Energy_ev 7.306

PM7_Energy_Gap_ev 5.835

PM7_Global_Hardness_ev 2.9175

PM7_Global_Softness_ev 0.3427592116538132

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -0.729375

PM7_Electrophilicity_ev 3.3005882176520993

OPENEYE_Name 4-[(1~{S},2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-1-ium-2-yl]benzoate

SMILES c1cc(ccc1C(=O)[O-])C2CC(CC[NH+]2Cc3c4cc[nH]c4c(cc3OC)C)OCC

Canonical_SMILES CCO[C@H]1CC[N@H+]([C@@H](C1)c1ccc(cc1)C(=O)O)Cc1c(OC)cc(c2c1cc[nH]2)C

InChI 1/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/f/h27H

InChI_3D 1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/p+1/t19-,22-/m0/s1

AuxInfo 1/1/N:22,21,23,25,3,4,1,2,5,16,7,18,6,17,24,11,10,9,20,8,12,19,14,13,15,26,27,28,29,30,31/E:(5,6)(7,8)(28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s5;s1d2;s3d4;d6;s8;d8s11;s6d12;s9;;;s16;s10s17;s16s17;s11;;;s12;s22;s7s13;s18s19s24;d15;s15;s14s23;s20s25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;/rC:-.8926,-7.2568,0;-2.2255,-6.1462,0;-.2491,-6.4846,0;-1.582,-5.3739,0;2.6938,-.3125,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;-1.8776,-7.0837,0;-.5906,-5.5392,0;.868,1.5138,0;.868,-.4978,0;1.736,1.0058,0;;-2.5177,-7.8519,0;2.5045,-3.8468,0;1.177,-4.9639,0;1.8572,-3.0777,0;.5297,-4.1948,0;2.1611,-4.786,0;.868,2.5138,0;2.1683,-7.786,0;-1.732,-.0025,0;.8675,-1.4978,0;2.1659,-6.786,0;2.6938,1.3169,0;.8666,-3.2478,0;-2.1725,-8.7905,0;-3.5031,-7.6816,0;-.8653,-.5013,0;2.1635,-5.786,0;-.7207,-7.7264,0;-2.7183,-6.0617,0;.2433,-6.5712,0;-1.756,-4.9052,0;2.8483,-.788,0;-.4337,1.2545,0;3.7858,.5023,0;2.9373,-4.097,0;2.8257,-3.4636,0;.7446,-5.215,0;1.3496,-5.4332,0;2.2904,-2.8279,0;1.6874,-2.6074,0;.0954,-3.9472,0;2.6535,-4.8726,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;2.6683,-7.7848,0;1.6683,-7.7872,0;2.1695,-8.286,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;1.3675,-1.4981,0;.3675,-1.4975,0;1.6659,-6.7872,0;2.6659,-6.7848,0;2.8483,1.7924,0;.3739,-3.1627,0;

Duplicates DB16200_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16200_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16200_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16200_p7.sdf

Formula	C₂₅H₃₀N₂O₄
MW	422.52
InChIKey	RENRQMCACQEWFC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
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	4.59
logP	5.0774
PSA	75.99
MR	126.563
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.93272
PM7_Total_Energy_ev	-5026.95863
PM7_Electronic_Energy_ev	-46495.70594
PM7_Dipole_Debye	30.26873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.306
PM7_LUMO_Energy_ev	-1.471
PM7_COSMO_Area_square_ang	426.81
PM7_COSMO_Volue_cubic_ang	521
PM7_Electron_Affinity_ev	1.471
PM7_Ionization_Energy_ev	7.306
PM7_Energy_Gap_ev	5.835
PM7_Global_Hardness_ev	2.9175
PM7_Global_Softness_ev	0.3427592116538132
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-0.729375
PM7_Electrophilicity_ev	3.3005882176520993
OPENEYE_Name	4-[(1~{S},2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-1-ium-2-yl]benzoate
SMILES	c1cc(ccc1C(=O)[O-])C2CC(CC[NH+]2Cc3c4cc[nH]c4c(cc3OC)C)OCC
Canonical_SMILES	CCO[C@H]1CC[N@H+]([C@@H](C1)c1ccc(cc1)C(=O)O)Cc1c(OC)cc(c2c1cc[nH]2)C
InChI	1/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/f/h27H
InChI_3D	1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/p+1/t19-,22-/m0/s1
AuxInfo	1/1/N:22,21,23,25,3,4,1,2,5,16,7,18,6,17,24,11,10,9,20,8,12,19,14,13,15,26,27,28,29,30,31/E:(5,6)(7,8)(28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s5;s1d2;s3d4;d6;s8;d8s11;s6d12;s9;;;s16;s10s17;s16s17;s11;;;s12;s22;s7s13;s18s19s24;d15;s15;s14s23;s20s25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;/rC:-.8926,-7.2568,0;-2.2255,-6.1462,0;-.2491,-6.4846,0;-1.582,-5.3739,0;2.6938,-.3125,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;-1.8776,-7.0837,0;-.5906,-5.5392,0;.868,1.5138,0;.868,-.4978,0;1.736,1.0058,0;;-2.5177,-7.8519,0;2.5045,-3.8468,0;1.177,-4.9639,0;1.8572,-3.0777,0;.5297,-4.1948,0;2.1611,-4.786,0;.868,2.5138,0;2.1683,-7.786,0;-1.732,-.0025,0;.8675,-1.4978,0;2.1659,-6.786,0;2.6938,1.3169,0;.8666,-3.2478,0;-2.1725,-8.7905,0;-3.5031,-7.6816,0;-.8653,-.5013,0;2.1635,-5.786,0;-.7207,-7.7264,0;-2.7183,-6.0617,0;.2433,-6.5712,0;-1.756,-4.9052,0;2.8483,-.788,0;-.4337,1.2545,0;3.7858,.5023,0;2.9373,-4.097,0;2.8257,-3.4636,0;.7446,-5.215,0;1.3496,-5.4332,0;2.2904,-2.8279,0;1.6874,-2.6074,0;.0954,-3.9472,0;2.6535,-4.8726,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;2.6683,-7.7848,0;1.6683,-7.7872,0;2.1695,-8.286,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;1.3675,-1.4981,0;.3675,-1.4975,0;1.6659,-6.7872,0;2.6659,-6.7848,0;2.8483,1.7924,0;.3739,-3.1627,0;
Duplicates	DB16200_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16200_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16200_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16200_p7.sdf