CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08810_s0_p0_t1 (8448)

Formula C₂₁H₃₁N₄O₄

MW 403.5

InChIKey ZDLBNXXKDMLZMF-ZWVIDFCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 4.7736

PSA 114.61

MR 119.912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.40604

PM7_Total_Energy_ev -4915.39403

PM7_Electronic_Energy_ev -42715.88514

PM7_Dipole_Debye 13.65103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.527

PM7_LUMO_Energy_ev -3.123

PM7_COSMO_Area_square_ang 423.35

PM7_COSMO_Volue_cubic_ang 490.52

PM7_Electron_Affinity_ev 3.123

PM7_Ionization_Energy_ev 11.527

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -7.325

PM7_Electronigativity_ev 7.325

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 6.384534150404569

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

SMILES c1c(c(cc(c1N(=O)=O)N)OCC)C(=O)NC2CC[NH+](CC2)CC3CC=CCC3

Canonical_SMILES CCOc1cc(N)c(cc1C(=O)N[C@@H]1CC[N@@H+](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)/p+1/fC21H31N4O4/h23-24H/q+1

InChI_3D 1S/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)/p+1/t15-/m1/s1

AuxInfo 1/1/N:19,21,7,8,10,11,12,13,14,15,16,1,2,20,17,18,3,5,4,6,9,22,23,25,24,26,27,28,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:25.5/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;d7;s3;s7;s8;s10;;;s13;s14;s11s12;s13s14;;s17;s19;s5;s9s18;s4;s15s16s20;d9;d24;d24;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;s22;s22;s23;s25;/rC:2.4123,-2.8712,0;1.7274,-4.7557,0;1.4227,-3.0477,0;3.0544,-3.6378,0;2.7169,-4.5792,0;1.0752,-3.9909,0;-2.255,6.6975,0;-1.3875,6.2,0;.7807,-2.281,0;-3.1225,6.2,0;-1.3875,5.1948,0;-3.1225,5.1948,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.255,4.6871,0;;-.5896,-6.0472,0;-1.1275,3.3488,0;-.2494,-5.1068,0;3.3624,-5.3431,0;1.1236,-1.3417,0;4.0388,-3.4622,0;0,2.0104,0;-.2043,-2.4537,0;4.6831,-4.227,0;4.379,-2.5219,0;.0908,-4.1665,0;2.583,-2.4012,0;1.5587,-5.2264,0;-2.255,7.1975,0;-.9549,6.4507,0;-3.615,6.1137,0;-3.2926,6.6702,0;-.8953,5.2826,0;-1.2147,4.7257,0;-3.2954,4.7257,0;-3.6148,5.2826,0;-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;-2.5772,4.3047,0;-.321,-.3833,0;-.1194,-6.2173,0;-1.0597,-5.8771,0;-.7596,-6.5174,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.7196,-4.9368,0;.2208,-5.2769,0;3.8545,-5.2545,0;3.193,-5.8135,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates DB08810_s0_p0_t1;DB08810_s0_p7_t0;DB08810_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08810_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08810_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08810_s0_p0_t1.sdf

Formula	C₂₁H₃₁N₄O₄
MW	403.5
InChIKey	ZDLBNXXKDMLZMF-ZWVIDFCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	4.7736
PSA	114.61
MR	119.912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.40604
PM7_Total_Energy_ev	-4915.39403
PM7_Electronic_Energy_ev	-42715.88514
PM7_Dipole_Debye	13.65103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.527
PM7_LUMO_Energy_ev	-3.123
PM7_COSMO_Area_square_ang	423.35
PM7_COSMO_Volue_cubic_ang	490.52
PM7_Electron_Affinity_ev	3.123
PM7_Ionization_Energy_ev	11.527
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-7.325
PM7_Electronigativity_ev	7.325
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	6.384534150404569
OPENEYE_Name	4-amino-~{N}-[1-[[(1~{S})-cyclohex-3-en-1-yl]methyl]piperidin-1-ium-4-yl]-2-ethoxy-5-nitro-benzamide
SMILES	c1c(c(cc(c1N(=O)=O)N)OCC)C(=O)NC2CC[NH+](CC2)CC3CC=CCC3
Canonical_SMILES	CCOc1cc(N)c(cc1C(=O)N[C@@H]1CC[N@@H+](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)/p+1/fC21H31N4O4/h23-24H/q+1
InChI_3D	1S/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)/p+1/t15-/m1/s1
AuxInfo	1/1/N:19,21,7,8,10,11,12,13,14,15,16,1,2,20,17,18,3,5,4,6,9,22,23,25,24,26,27,28,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:25.5/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;d7;s3;s7;s8;s10;;;s13;s14;s11s12;s13s14;;s17;s19;s5;s9s18;s4;s15s16s20;d9;d24;d24;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;s22;s22;s23;s25;/rC:2.4123,-2.8712,0;1.7274,-4.7557,0;1.4227,-3.0477,0;3.0544,-3.6378,0;2.7169,-4.5792,0;1.0752,-3.9909,0;-2.255,6.6975,0;-1.3875,6.2,0;.7807,-2.281,0;-3.1225,6.2,0;-1.3875,5.1948,0;-3.1225,5.1948,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.255,4.6871,0;;-.5896,-6.0472,0;-1.1275,3.3488,0;-.2494,-5.1068,0;3.3624,-5.3431,0;1.1236,-1.3417,0;4.0388,-3.4622,0;0,2.0104,0;-.2043,-2.4537,0;4.6831,-4.227,0;4.379,-2.5219,0;.0908,-4.1665,0;2.583,-2.4012,0;1.5587,-5.2264,0;-2.255,7.1975,0;-.9549,6.4507,0;-3.615,6.1137,0;-3.2926,6.6702,0;-.8953,5.2826,0;-1.2147,4.7257,0;-3.2954,4.7257,0;-3.6148,5.2826,0;-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;-2.5772,4.3047,0;-.321,-.3833,0;-.1194,-6.2173,0;-1.0597,-5.8771,0;-.7596,-6.5174,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.7196,-4.9368,0;.2208,-5.2769,0;3.8545,-5.2545,0;3.193,-5.8135,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	DB08810_s0_p0_t1;DB08810_s0_p7_t0;DB08810_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08810_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08810_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08810_s0_p0_t1.sdf