CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02705_s0_p0 (2983)

Formula C₂₄H₂₆N₄O

MW 386.5

InChIKey DARQQJKHXPXSRO-RZPBADLPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 5.4208

PSA 91

MR 123.189

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.50243

PM7_Total_Energy_ev -4338.43318

PM7_Electronic_Energy_ev -36069.33932

PM7_Dipole_Debye 3.26193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 418.7

PM7_COSMO_Volue_cubic_ang 476.25

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 3.3107155032467532

OPENEYE_Name 6-carbamimidoyl-~{N}-[(1~{S})-1-isopropyl-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)C(NCC4)C(C)C)C(=N)N

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccc2c(c1)[C@@H](NCC2)C(C)C

InChI 1/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/f/h25,28H,26H2

InChI_3D 1S/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/t22-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,19,20,7,8,9,24,14,10,11,12,13,16,15,21,17,18,25,27,26,28,29/E:(1,2)(25,26)/F:m/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s14;s19;s15;;;s21s22s23;w17;s20s21;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s27;s28;/rC:-3.4712,4.0082,0;-4.3393,1.4963,0;-4.3463,4.5036,0;-3.4685,.9949,0;.8707,-.4993,0;;-5.2104,2.9978,0;-2.6015,2.5089,0;.8707,1.5185,0;-4.3433,2.4963,0;-3.4743,3.0026,0;-5.2159,3.9984,0;-2.5995,1.5012,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-6.084,4.4948,0;-1.732,1.0038,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.2571,3.4965,0;.8485,3.6222,0;1.49,2.855,0;-6.0881,5.4948,0;3.4848,1.0014,0;-6.9479,3.9912,0;-.8675,1.5063,0;-1.7291,.0038,0;-3.0389,4.2593,0;-4.7717,1.2452,0;-4.3491,5.0035,0;-3.4672,.4949,0;.8712,-.9993,0;-.4326,-.2506,0;-5.6428,2.7468,0;-2.1698,2.7612,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.9364,3.8801,0;2.5779,3.1129,0;2.6407,3.8172,0;.4649,3.3015,0;1.2321,3.9429,0;.5278,4.0058,0;1.1064,2.5343,0;-6.5221,5.743,0;3.9191,1.2491,0;-6.9459,3.4912,0;-7.382,4.2395,0;-.869,2.0063,0;

Duplicates DB02705_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02705_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02705_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02705_s0_p0.sdf

Formula	C₂₄H₂₆N₄O
MW	386.5
InChIKey	DARQQJKHXPXSRO-RZPBADLPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	5.4208
PSA	91
MR	123.189
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.50243
PM7_Total_Energy_ev	-4338.43318
PM7_Electronic_Energy_ev	-36069.33932
PM7_Dipole_Debye	3.26193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	418.7
PM7_COSMO_Volue_cubic_ang	476.25
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	3.3107155032467532
OPENEYE_Name	6-carbamimidoyl-~{N}-[(1~{S})-1-isopropyl-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)C(NCC4)C(C)C)C(=N)N
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccc2c(c1)[C@@H](NCC2)C(C)C
InChI	1/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/f/h25,28H,26H2
InChI_3D	1S/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/t22-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,19,20,7,8,9,24,14,10,11,12,13,16,15,21,17,18,25,27,26,28,29/E:(1,2)(25,26)/F:m/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s14;s19;s15;;;s21s22s23;w17;s20s21;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s27;s28;/rC:-3.4712,4.0082,0;-4.3393,1.4963,0;-4.3463,4.5036,0;-3.4685,.9949,0;.8707,-.4993,0;;-5.2104,2.9978,0;-2.6015,2.5089,0;.8707,1.5185,0;-4.3433,2.4963,0;-3.4743,3.0026,0;-5.2159,3.9984,0;-2.5995,1.5012,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-6.084,4.4948,0;-1.732,1.0038,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.2571,3.4965,0;.8485,3.6222,0;1.49,2.855,0;-6.0881,5.4948,0;3.4848,1.0014,0;-6.9479,3.9912,0;-.8675,1.5063,0;-1.7291,.0038,0;-3.0389,4.2593,0;-4.7717,1.2452,0;-4.3491,5.0035,0;-3.4672,.4949,0;.8712,-.9993,0;-.4326,-.2506,0;-5.6428,2.7468,0;-2.1698,2.7612,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.9364,3.8801,0;2.5779,3.1129,0;2.6407,3.8172,0;.4649,3.3015,0;1.2321,3.9429,0;.5278,4.0058,0;1.1064,2.5343,0;-6.5221,5.743,0;3.9191,1.2491,0;-6.9459,3.4912,0;-7.382,4.2395,0;-.869,2.0063,0;
Duplicates	DB02705_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02705_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02705_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02705_s0_p0.sdf