CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12388_p7 (10149)

Formula C₂₄H₂₆N₂O₂

MW 374.48

InChIKey RZNUIYPHQFXBAN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 3.4352

PSA 57.15

MR 118.295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.24102

PM7_Total_Energy_ev -4258.08159

PM7_Electronic_Energy_ev -35619.28417

PM7_Dipole_Debye 43.80086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.112

PM7_LUMO_Energy_ev -2.756

PM7_COSMO_Area_square_ang 406.08

PM7_COSMO_Volue_cubic_ang 473.98

PM7_Electron_Affinity_ev 2.756

PM7_Ionization_Energy_ev 6.112

PM7_Energy_Gap_ev 3.356

PM7_Global_Hardness_ev 1.678

PM7_Global_Softness_ev 0.5959475566150179

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -0.4195

PM7_Electrophilicity_ev 5.858270560190703

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

SMILES c1ccc2c(c1)cccc2C(C)[NH2+]C3CCN(C3)c4ccc(cc4)CC(=O)[O-]

Canonical_SMILES OC(=O)Cc1ccc(cc1)N1CC[C@@H](C1)[NH2+][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/h25H

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)/p+1/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:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-2.2218,-5.6976,0;-2.1132,-4.6978,0;1.2329,-6.0707,0;-1.4127,-6.2862,0;-1.1955,-4.2867,0;.3129,-6.4748,0;1.3402,-5.0707,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;-.4948,-5.8852,0;-.3875,-4.8853,0;.4962,4.553,0;.5275,-4.475,0;.4993,2.5426,0;.4931,6.553,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.7063,-2.84,0;.4947,5.553,0;.7118,-2.7347,0;.5008,1.5426,0;.8172,-1.7403,0;1.3584,7.0543,0;-.3736,7.0517,0;-2.679,-5.9001,0;-2.5175,-4.4037,0;1.6364,-6.366,0;-1.4669,-6.7833,0;-1.1415,-3.7896,0;.2589,-6.9719,0;1.7977,-4.8688,0;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;1.4904,-.1047,0;1.7589,-2.3428,0;1.6536,-3.3373,0;2.2035,-2.8927,0;-.0053,5.5522,0;.9947,5.5538,0;.2146,-2.682,0;1.3144,-1.7929,0;.32,-1.6876,0;

Duplicates DB12388_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12388_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12388_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12388_p7.sdf

Formula	C₂₄H₂₆N₂O₂
MW	374.48
InChIKey	RZNUIYPHQFXBAN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	3.4352
PSA	57.15
MR	118.295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.24102
PM7_Total_Energy_ev	-4258.08159
PM7_Electronic_Energy_ev	-35619.28417
PM7_Dipole_Debye	43.80086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.112
PM7_LUMO_Energy_ev	-2.756
PM7_COSMO_Area_square_ang	406.08
PM7_COSMO_Volue_cubic_ang	473.98
PM7_Electron_Affinity_ev	2.756
PM7_Ionization_Energy_ev	6.112
PM7_Energy_Gap_ev	3.356
PM7_Global_Hardness_ev	1.678
PM7_Global_Softness_ev	0.5959475566150179
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-0.4195
PM7_Electrophilicity_ev	5.858270560190703
OPENEYE_Name	2-[4-[(3~{S})-3-[[(1~{R})-1-(1-naphthyl)ethyl]ammonio]pyrrolidin-1-yl]phenyl]acetate
SMILES	c1ccc2c(c1)cccc2C(C)[NH2+]C3CCN(C3)c4ccc(cc4)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1ccc(cc1)N1CC[C@@H](C1)[NH2+][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/h25H
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)/p+1/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:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-2.2218,-5.6976,0;-2.1132,-4.6978,0;1.2329,-6.0707,0;-1.4127,-6.2862,0;-1.1955,-4.2867,0;.3129,-6.4748,0;1.3402,-5.0707,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;-.4948,-5.8852,0;-.3875,-4.8853,0;.4962,4.553,0;.5275,-4.475,0;.4993,2.5426,0;.4931,6.553,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.7063,-2.84,0;.4947,5.553,0;.7118,-2.7347,0;.5008,1.5426,0;.8172,-1.7403,0;1.3584,7.0543,0;-.3736,7.0517,0;-2.679,-5.9001,0;-2.5175,-4.4037,0;1.6364,-6.366,0;-1.4669,-6.7833,0;-1.1415,-3.7896,0;.2589,-6.9719,0;1.7977,-4.8688,0;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;1.4904,-.1047,0;1.7589,-2.3428,0;1.6536,-3.3373,0;2.2035,-2.8927,0;-.0053,5.5522,0;.9947,5.5538,0;.2146,-2.682,0;1.3144,-1.7929,0;.32,-1.6876,0;
Duplicates	DB12388_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12388_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12388_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12388_p7.sdf