CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08810_s0_p0_t0 (8447)

Formula C₂₁H₃₀N₄O₄

MW 402.49

InChIKey ZDLBNXXKDMLZMF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 4.4508

PSA 117.25

MR 117.369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.23344

PM7_Total_Energy_ev -4907.85255

PM7_Electronic_Energy_ev -41416.44829

PM7_Dipole_Debye 8.46165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 428.09

PM7_COSMO_Volue_cubic_ang 493.87

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 3.009232864450128

OPENEYE_Name 4-amino-~{N}-[1-[[(1~{S})-cyclohex-3-en-1-yl]methyl]-4-piperidyl]-2-ethoxy-5-nitro-benzamide

SMILES c1c(c(cc(c1[N+](=O)[O-])N)OCC)C(=O)NC2CCN(CC2)CC3CC=CCC3

Canonical_SMILES CCOc1cc(N)c(cc1C(=O)N[C@@H]1CCN(CC1)C[C@H]1CCC=CC1)[N](=O)O

InChI 1/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H31N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)(H,27,28)/t15-/m1/s1

AuxInfo 1/1/N:19,21,7,8,10,11,12,13,14,15,16,1,2,20,17,18,3,4,5,6,9,23,24,22,25,27,26,28,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:25.5/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;d7;s3;s7;s8;s10;;;s13;s14;s11s12;s13s14;;s17;s19;s15s16s20;s4;s9s18;s5;s25;d9;d25;s6s21;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s24;/rC:2.4123,-2.8712,0;1.7274,-4.7557,0;1.4227,-3.0477,0;2.7169,-4.5792,0;3.0544,-3.6378,0;1.0752,-3.9909,0;1.2953,6.2979,0;1.6382,5.3585,0;.7807,-2.281,0;.3113,6.4764,0;.9906,4.5898,0;-.3363,5.7076,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.7604,0;;-.5896,-6.0472,0;0,3.0104,0;-.2494,-5.1068,0;0,2.0104,0;3.3624,-5.3431,0;1.1236,-1.3417,0;4.0388,-3.4622,0;4.6831,-4.227,0;-.2043,-2.4537,0;4.379,-2.5219,0;.0908,-4.1665,0;2.583,-2.4012,0;1.5587,-5.2264,0;1.6174,6.6803,0;2.1306,5.2714,0;-.121,6.7276,0;.4841,6.9455,0;1.4236,4.3398,0;.8205,4.1196,0;-.7708,5.4602,0;-.6562,6.0919,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4927,4.6755,0;-.321,-.3833,0;-.1194,-6.2173,0;-1.0597,-5.8771,0;-.7596,-6.5174,0;.5,3.0104,0;-.5,3.0104,0;-.7196,-4.9368,0;.2208,-5.2769,0;3.8545,-5.2545,0;3.193,-5.8135,0;1.6161,-1.2553,0;

Duplicates DB08810_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08810_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08810_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08810_s0_p0_t0.sdf

Formula	C₂₁H₃₀N₄O₄
MW	402.49
InChIKey	ZDLBNXXKDMLZMF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	4.4508
PSA	117.25
MR	117.369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.23344
PM7_Total_Energy_ev	-4907.85255
PM7_Electronic_Energy_ev	-41416.44829
PM7_Dipole_Debye	8.46165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	428.09
PM7_COSMO_Volue_cubic_ang	493.87
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	3.009232864450128
OPENEYE_Name	4-amino-~{N}-[1-[[(1~{S})-cyclohex-3-en-1-yl]methyl]-4-piperidyl]-2-ethoxy-5-nitro-benzamide
SMILES	c1c(c(cc(c1[N+](=O)[O-])N)OCC)C(=O)NC2CCN(CC2)CC3CC=CCC3
Canonical_SMILES	CCOc1cc(N)c(cc1C(=O)N[C@@H]1CCN(CC1)C[C@H]1CCC=CC1)[N](=O)O
InChI	1/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H31N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)(H,27,28)/t15-/m1/s1
AuxInfo	1/1/N:19,21,7,8,10,11,12,13,14,15,16,1,2,20,17,18,3,4,5,6,9,23,24,22,25,27,26,28,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:25.5/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;d7;s3;s7;s8;s10;;;s13;s14;s11s12;s13s14;;s17;s19;s15s16s20;s4;s9s18;s5;s25;d9;d25;s6s21;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s24;/rC:2.4123,-2.8712,0;1.7274,-4.7557,0;1.4227,-3.0477,0;2.7169,-4.5792,0;3.0544,-3.6378,0;1.0752,-3.9909,0;1.2953,6.2979,0;1.6382,5.3585,0;.7807,-2.281,0;.3113,6.4764,0;.9906,4.5898,0;-.3363,5.7076,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.7604,0;;-.5896,-6.0472,0;0,3.0104,0;-.2494,-5.1068,0;0,2.0104,0;3.3624,-5.3431,0;1.1236,-1.3417,0;4.0388,-3.4622,0;4.6831,-4.227,0;-.2043,-2.4537,0;4.379,-2.5219,0;.0908,-4.1665,0;2.583,-2.4012,0;1.5587,-5.2264,0;1.6174,6.6803,0;2.1306,5.2714,0;-.121,6.7276,0;.4841,6.9455,0;1.4236,4.3398,0;.8205,4.1196,0;-.7708,5.4602,0;-.6562,6.0919,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4927,4.6755,0;-.321,-.3833,0;-.1194,-6.2173,0;-1.0597,-5.8771,0;-.7596,-6.5174,0;.5,3.0104,0;-.5,3.0104,0;-.7196,-4.9368,0;.2208,-5.2769,0;3.8545,-5.2545,0;3.193,-5.8135,0;1.6161,-1.2553,0;
Duplicates	DB08810_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08810_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08810_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08810_s0_p0_t0.sdf