CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16200_p0 (12906)

Formula C₂₅H₃₀N₂O₄

MW 422.52

InChIKey RENRQMCACQEWFC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

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 3.88

logP 4.8632

PSA 74.79

MR 125.6

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.45024

PM7_Total_Energy_ev -5028.52843

PM7_Electronic_Energy_ev -46101.08516

PM7_Dipole_Debye 4.53656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.206

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 429.23

PM7_COSMO_Volue_cubic_ang 523.22

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.206

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.3435

PM7_Electronigativity_ev 4.3435

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 2.442199644012945

OPENEYE_Name 4-[(1~{S},2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]-2-piperidyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C2CC(CCN2Cc3c4cc[nH]c4c(cc3OC)C)OCC

Canonical_SMILES CCO[C@H]1CCN([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/h28H

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)/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:22,21,23,25,3,4,1,2,5,16,7,18,6,17,24,11,10,9,20,8,12,19,14,13,15,26,27,29,28,30,31/E:(5,6)(7,8)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:4.7933,-4.4345,0;5.0989,-2.7266,0;3.8038,-4.2575,0;4.1094,-2.5496,0;2.6938,-.3125,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;5.4358,-3.6681,0;3.4568,-3.3141,0;.868,1.5138,0;.868,-.4978,0;1.736,1.0058,0;;6.4202,-3.8442,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;.8659,-4.5082,0;.868,2.5138,0;3.2721,-7.3844,0;-1.732,-.0025,0;.8675,-1.4978,0;2.6304,-6.6174,0;2.6938,1.3169,0;.867,-2.4978,0;7.0649,-3.0798,0;6.7599,-4.7848,0;-.8653,-.5013,0;1.9888,-5.8504,0;4.9639,-4.9045,0;5.4218,-2.3448,0;3.4826,-4.6406,0;3.9409,-2.0788,0;2.8483,-.788,0;-.4337,1.2545,0;3.7858,.5023,0;-.1717,-4.4803,0;-.4938,-3.9236,0;2.2262,-3.9251,0;1.9035,-4.4814,0;-.4931,-3.0926,0;-.1734,-2.5358,0;1.9073,-2.5369,0;.5447,-4.8914,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;2.8886,-7.7053,0;3.5929,-7.7679,0;3.6556,-7.0636,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;.3675,-1.4975,0;1.3675,-1.4981,0;3.0139,-6.2966,0;2.2469,-6.9383,0;2.8483,1.7924,0;7.2521,-4.8728,0;

Duplicates DB16200_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16200_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16200_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16200_p0.sdf

Formula	C₂₅H₃₀N₂O₄
MW	422.52
InChIKey	RENRQMCACQEWFC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
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	3.88
logP	4.8632
PSA	74.79
MR	125.6
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.45024
PM7_Total_Energy_ev	-5028.52843
PM7_Electronic_Energy_ev	-46101.08516
PM7_Dipole_Debye	4.53656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.206
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	429.23
PM7_COSMO_Volue_cubic_ang	523.22
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.206
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.3435
PM7_Electronigativity_ev	4.3435
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	2.442199644012945
OPENEYE_Name	4-[(1~{S},2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]-2-piperidyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C2CC(CCN2Cc3c4cc[nH]c4c(cc3OC)C)OCC
Canonical_SMILES	CCO[C@H]1CCN([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/h28H
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)/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:22,21,23,25,3,4,1,2,5,16,7,18,6,17,24,11,10,9,20,8,12,19,14,13,15,26,27,29,28,30,31/E:(5,6)(7,8)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:4.7933,-4.4345,0;5.0989,-2.7266,0;3.8038,-4.2575,0;4.1094,-2.5496,0;2.6938,-.3125,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;5.4358,-3.6681,0;3.4568,-3.3141,0;.868,1.5138,0;.868,-.4978,0;1.736,1.0058,0;;6.4202,-3.8442,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;.8659,-4.5082,0;.868,2.5138,0;3.2721,-7.3844,0;-1.732,-.0025,0;.8675,-1.4978,0;2.6304,-6.6174,0;2.6938,1.3169,0;.867,-2.4978,0;7.0649,-3.0798,0;6.7599,-4.7848,0;-.8653,-.5013,0;1.9888,-5.8504,0;4.9639,-4.9045,0;5.4218,-2.3448,0;3.4826,-4.6406,0;3.9409,-2.0788,0;2.8483,-.788,0;-.4337,1.2545,0;3.7858,.5023,0;-.1717,-4.4803,0;-.4938,-3.9236,0;2.2262,-3.9251,0;1.9035,-4.4814,0;-.4931,-3.0926,0;-.1734,-2.5358,0;1.9073,-2.5369,0;.5447,-4.8914,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;2.8886,-7.7053,0;3.5929,-7.7679,0;3.6556,-7.0636,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;.3675,-1.4975,0;1.3675,-1.4981,0;3.0139,-6.2966,0;2.2469,-6.9383,0;2.8483,1.7924,0;7.2521,-4.8728,0;
Duplicates	DB16200_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16200_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16200_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16200_p0.sdf