CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02081_s0_p0 (2340)

Formula C₂₃H₂₈N₄O

MW 376.5

InChIKey BXYGSMRTHHSAHZ-PAVXCLFPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 5.0155

PSA 116.81

MR 114.965

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.08807

PM7_Total_Energy_ev -4242.77214

PM7_Electronic_Energy_ev -37082.5477

PM7_Dipole_Debye 6.04499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 405.65

PM7_COSMO_Volue_cubic_ang 485.54

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 2.6704032157085944

OPENEYE_Name 4-[[(1~{S},3~{S})-3-[(4-carbamimidoylphenyl)methyl]-2-oxo-cycloheptyl]methyl]benzamidine

SMILES c1cc(ccc1C(=N)N)CC2C(=O)C(CCCC2)Cc3ccc(cc3)C(=N)N

Canonical_SMILES O=C1[C@@H](CCCC[C@H]1Cc1ccc(cc1)C(=N)N)Cc1ccc(cc1)C(=N)N

InChI 1/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/f/h24,26H,25,27H2

InChI_3D 1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1

AuxInfo 1/1/N:16,17,18,19,5,6,7,8,1,2,3,4,22,23,11,12,9,10,20,21,13,14,15,24,26,25,27,28/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25,26,27)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,26)(25,27)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;;s16;s16;s17;s13s18;s13s19;s11s20;s12s21;w14;w15;s14;s15;d13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;/rC:-4.5058,-4.159,0;-3.1604,-5.2545,0;3.9183,-4.8716,0;4.6887,-3.317,0;-3.8712,-3.3795,0;-2.5258,-4.475,0;3.0176,-4.4252,0;3.7881,-2.8706,0;-4.1473,-5.0925,0;4.7492,-4.3152,0;-2.8779,-3.5336,0;2.948,-3.4224,0;-.5218,-2.194,0;-5.2522,-6.4496,0;5.6452,-4.7593,0;;.9028,-.446,0;-.9067,-.4218,0;1.1201,-1.4252,0;-1.1415,-1.4011,0;.484,-2.2012,0;-2.2465,-2.7581,0;2.052,-2.9783,0;-6.2395,-6.2905,0;5.7086,-5.7573,0;-4.8964,-7.3841,0;6.4778,-4.2054,0;-.9633,-3.0913,0;-4.9996,-4.0802,0;-2.9832,-5.722,0;3.9507,-5.3705,0;5.1054,-3.0407,0;-4.0505,-2.9128,0;-2.0324,-4.556,0;2.6021,-4.7033,0;3.7579,-2.3715,0;-.3069,.3947,0;.3161,.3874,0;1.0183,.0405,0;1.4028,-.4497,0;-1.4067,-.4159,0;-1.0118,.067,0;1.5724,-1.2121,0;1.4275,-1.8195,0;-1.5897,-1.1794,0;.3682,-2.6876,0;-2.6342,-2.4424,0;-1.8587,-3.0738,0;1.8299,-3.4263,0;2.274,-2.5304,0;-6.5552,-6.6782,0;6.1566,-5.9793,0;-4.4028,-7.4637,0;-5.2121,-7.7718,0;6.4461,-3.7064,0;6.9258,-4.4274,0;

Duplicates DB02081_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02081_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02081_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02081_s0_p0.sdf

Formula	C₂₃H₂₈N₄O
MW	376.5
InChIKey	BXYGSMRTHHSAHZ-PAVXCLFPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	5.0155
PSA	116.81
MR	114.965
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.08807
PM7_Total_Energy_ev	-4242.77214
PM7_Electronic_Energy_ev	-37082.5477
PM7_Dipole_Debye	6.04499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	405.65
PM7_COSMO_Volue_cubic_ang	485.54
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	2.6704032157085944
OPENEYE_Name	4-[[(1~{S},3~{S})-3-[(4-carbamimidoylphenyl)methyl]-2-oxo-cycloheptyl]methyl]benzamidine
SMILES	c1cc(ccc1C(=N)N)CC2C(=O)C(CCCC2)Cc3ccc(cc3)C(=N)N
Canonical_SMILES	O=C1[C@@H](CCCC[C@H]1Cc1ccc(cc1)C(=N)N)Cc1ccc(cc1)C(=N)N
InChI	1/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/f/h24,26H,25,27H2
InChI_3D	1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1
AuxInfo	1/1/N:16,17,18,19,5,6,7,8,1,2,3,4,22,23,11,12,9,10,20,21,13,14,15,24,26,25,27,28/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25,26,27)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,26)(25,27)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;;s16;s16;s17;s13s18;s13s19;s11s20;s12s21;w14;w15;s14;s15;d13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;/rC:-4.5058,-4.159,0;-3.1604,-5.2545,0;3.9183,-4.8716,0;4.6887,-3.317,0;-3.8712,-3.3795,0;-2.5258,-4.475,0;3.0176,-4.4252,0;3.7881,-2.8706,0;-4.1473,-5.0925,0;4.7492,-4.3152,0;-2.8779,-3.5336,0;2.948,-3.4224,0;-.5218,-2.194,0;-5.2522,-6.4496,0;5.6452,-4.7593,0;;.9028,-.446,0;-.9067,-.4218,0;1.1201,-1.4252,0;-1.1415,-1.4011,0;.484,-2.2012,0;-2.2465,-2.7581,0;2.052,-2.9783,0;-6.2395,-6.2905,0;5.7086,-5.7573,0;-4.8964,-7.3841,0;6.4778,-4.2054,0;-.9633,-3.0913,0;-4.9996,-4.0802,0;-2.9832,-5.722,0;3.9507,-5.3705,0;5.1054,-3.0407,0;-4.0505,-2.9128,0;-2.0324,-4.556,0;2.6021,-4.7033,0;3.7579,-2.3715,0;-.3069,.3947,0;.3161,.3874,0;1.0183,.0405,0;1.4028,-.4497,0;-1.4067,-.4159,0;-1.0118,.067,0;1.5724,-1.2121,0;1.4275,-1.8195,0;-1.5897,-1.1794,0;.3682,-2.6876,0;-2.6342,-2.4424,0;-1.8587,-3.0738,0;1.8299,-3.4263,0;2.274,-2.5304,0;-6.5552,-6.6782,0;6.1566,-5.9793,0;-4.4028,-7.4637,0;-5.2121,-7.7718,0;6.4461,-3.7064,0;6.9258,-4.4274,0;
Duplicates	DB02081_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02081_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02081_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02081_s0_p0.sdf