CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12388_p0 (10148)

Formula C₂₄H₂₆N₂O₂

MW 374.48

InChIKey RZNUIYPHQFXBAN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.8523

PSA 52.57

MR 117.038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.80441

PM7_Total_Energy_ev -4261.44315

PM7_Electronic_Energy_ev -35162.94302

PM7_Dipole_Debye 4.37949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.845

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 409.04

PM7_COSMO_Volue_cubic_ang 474.64

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 7.845

PM7_Energy_Gap_ev 7.034

PM7_Global_Hardness_ev 3.517

PM7_Global_Softness_ev 0.2843332385555872

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -0.87925

PM7_Electrophilicity_ev 2.6630059709980096

OPENEYE_Name 2-[4-[(3~{S})-3-[[(1~{R})-1-(1-naphthyl)ethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid

SMILES c1ccc2c(c1)cccc2C(C)NC3CCN(C3)c4ccc(cc4)CC(=O)O

Canonical_SMILES OC(=O)Cc1ccc(cc1)N1CC[C@@H](C1)N[C@@H](c1cccc2c1cccc2)C

InChI 1/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,6,5,7,8,9,10,11,18,19,23,20,24,14,12,21,16,15,13,17,26,25,27,28/E:(9,10)(11,12)(27,28)/F:22,1,2,3,4,6,5,7,8,9,10,11,18,19,23,20,24,14,12,21,16,15,13,17,26,25,28,27/E:(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;d7s13;s10d11;;;s18;;s18s20;;s14s17;s15s22;s16s19s20;s21s24;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s26;s28;/rC:1.5421,-5.217,0;1.2355,-4.2592,0;4.8508,-4.1552,0;2.5205,-5.4264,0;1.9072,-3.5109,0;4.1741,-4.8981,0;4.5429,-3.1978,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;3.1965,-4.6872,0;2.8886,-3.7298,0;.4962,4.553,0;3.5583,-2.9834,0;.4993,2.5426,0;.4931,6.553,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.9717,-1.0107,0;.4947,5.553,0;3.0202,-1.3182,0;.5008,1.5426,0;2.7127,-.3666,0;1.3584,7.0543,0;-.3736,7.0517,0;1.2065,-5.5876,0;.7465,-4.1545,0;5.3394,-4.2613,0;2.6728,-5.9026,0;1.7547,-3.0347,0;4.3265,-5.3743,0;4.8789,-2.8276,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;4.1255,-1.4864,0;3.818,-.5349,0;4.4475,-.8569,0;-.0053,5.5522,0;.9947,5.5538,0;2.5444,-1.4719,0;3.0478,.0044,0;-.3744,7.5517,0;

Duplicates DB12388_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12388_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12388_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12388_p0.sdf

Formula	C₂₄H₂₆N₂O₂
MW	374.48
InChIKey	RZNUIYPHQFXBAN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.8523
PSA	52.57
MR	117.038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.80441
PM7_Total_Energy_ev	-4261.44315
PM7_Electronic_Energy_ev	-35162.94302
PM7_Dipole_Debye	4.37949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.845
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	409.04
PM7_COSMO_Volue_cubic_ang	474.64
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	7.845
PM7_Energy_Gap_ev	7.034
PM7_Global_Hardness_ev	3.517
PM7_Global_Softness_ev	0.2843332385555872
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-0.87925
PM7_Electrophilicity_ev	2.6630059709980096
OPENEYE_Name	2-[4-[(3~{S})-3-[[(1~{R})-1-(1-naphthyl)ethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid
SMILES	c1ccc2c(c1)cccc2C(C)NC3CCN(C3)c4ccc(cc4)CC(=O)O
Canonical_SMILES	OC(=O)Cc1ccc(cc1)N1CC[C@@H](C1)N[C@@H](c1cccc2c1cccc2)C
InChI	1/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,6,5,7,8,9,10,11,18,19,23,20,24,14,12,21,16,15,13,17,26,25,27,28/E:(9,10)(11,12)(27,28)/F:22,1,2,3,4,6,5,7,8,9,10,11,18,19,23,20,24,14,12,21,16,15,13,17,26,25,28,27/E:(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;d7s13;s10d11;;;s18;;s18s20;;s14s17;s15s22;s16s19s20;s21s24;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s26;s28;/rC:1.5421,-5.217,0;1.2355,-4.2592,0;4.8508,-4.1552,0;2.5205,-5.4264,0;1.9072,-3.5109,0;4.1741,-4.8981,0;4.5429,-3.1978,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;3.1965,-4.6872,0;2.8886,-3.7298,0;.4962,4.553,0;3.5583,-2.9834,0;.4993,2.5426,0;.4931,6.553,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.9717,-1.0107,0;.4947,5.553,0;3.0202,-1.3182,0;.5008,1.5426,0;2.7127,-.3666,0;1.3584,7.0543,0;-.3736,7.0517,0;1.2065,-5.5876,0;.7465,-4.1545,0;5.3394,-4.2613,0;2.6728,-5.9026,0;1.7547,-3.0347,0;4.3265,-5.3743,0;4.8789,-2.8276,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;4.1255,-1.4864,0;3.818,-.5349,0;4.4475,-.8569,0;-.0053,5.5522,0;.9947,5.5538,0;2.5444,-1.4719,0;3.0478,.0044,0;-.3744,7.5517,0;
Duplicates	DB12388_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12388_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12388_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12388_p0.sdf