CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12303_p7 (10056)

Formula C₂₈H₃₅N₄O₂

MW 459.61

InChIKey QSPOQCXMGPDIHI-DAPNNBNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 5.302

PSA 90.49

MR 146.925

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.47272

PM7_Total_Energy_ev -5241.30473

PM7_Electronic_Energy_ev -48466.5749

PM7_Dipole_Debye 11.0453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.786

PM7_LUMO_Energy_ev -4.503

PM7_COSMO_Area_square_ang 497.81

PM7_COSMO_Volue_cubic_ang 578.96

PM7_Electron_Affinity_ev 4.503

PM7_Ionization_Energy_ev 10.786

PM7_Energy_Gap_ev 6.283

PM7_Global_Hardness_ev 3.1415

PM7_Global_Softness_ev 0.31831927423205475

PM7_Chemical_Potential_ev -7.6445

PM7_Electronigativity_ev 7.6445

PM7_Back_Donation_Energy_ev -0.785375

PM7_Electrophilicity_ev 9.301031394238422

OPENEYE_Name 2-amino-~{N},~{N}-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3~{H}-1-benzazepin-1-ium-4-carboxamide

SMILES c1cc2c(cc1c3ccc(cc3)C(=O)N4CCCC4)[NH+]=C(CC(=C2)C(=O)N(CCC)CCC)N

Canonical_SMILES CCCN(C(=O)C1=Cc2ccc(cc2[NH]=C(C1)N)c1ccc(cc1)C(=O)N1CCCC1)CCC

InChI 1/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)/p+1/fC28H35N4O2/h30H,29H2/q+1

InChI_3D 1S/C28H35N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18,30H,3-6,13-16,19,29H2,1-2H3

AuxInfo 1/1/N:23,24,25,26,19,20,2,3,5,6,1,4,27,28,21,22,13,7,18,8,11,9,10,14,12,15,16,17,31,29,32,30,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s4;s5d6;s7d10;s10;d13;;s11;s14;s14s15;;s19;s19;s20;;;s23;s24;s25;s26;s12d15;s16s21s22;s15;s17s27s28;d16;d17;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s31;s29;/rC:3.9567,-.5076,0;4.8286,1.9945,0;5.6902,.4886,0;3.0837,-1.0052,0;5.7011,2.4937,0;6.5627,.9878,0;3.0895,1.006,0;4.8276,.9945,0;3.9596,.4979,0;2.2192,-.5026,0;6.5726,1.9929,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;8.0915,2.862,0;-.1876,-1.696,0;;8.6046,5.4018,0;7.6031,5.4072,0;8.9059,4.4483,0;7.2861,4.4572,0;-1.8514,-3.5668,0;3.144,-3.0746,0;-1.0697,-4.1904,0;2.1552,-2.9254,0;-.4461,-3.4087,0;1.1664,-2.7762,0;1.429,1.1418,0;8.0954,3.8619,0;-.1859,1.6971,0;.1776,-2.627,0;8.9556,2.3586,0;-1.1764,-1.5468,0;4.3887,-.7594,0;4.3962,2.2456,0;5.6875,-.0114,0;3.0816,-1.5052,0;5.7016,2.9937,0;6.994,.7348,0;3.0902,1.506,0;1.5361,-1.6235,0;-.3915,-.3111,0;-.391,.3116,0;8.5555,5.8994,0;9.0944,5.5022,0;7.1148,5.5146,0;7.6585,5.9042,0;9.3639,4.6489,0;9.1542,4.0143,0;7.0333,4.0258,0;6.8308,4.6638,0;-2.1632,-3.9577,0;-1.5396,-3.1759,0;-2.2423,-3.255,0;3.0694,-3.569,0;3.2186,-2.5802,0;3.6384,-3.1492,0;-.6788,-4.5022,0;-1.3815,-4.5813,0;2.2298,-2.431,0;2.0806,-3.4198,0;-.0552,-3.7205,0;-.8369,-3.0969,0;1.241,-2.2818,0;1.0918,-3.2706,0;-.6803,1.622,0;-.0038,2.1627,0;1.5415,1.629,0;

Duplicates DB12303_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12303_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12303_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12303_p7.sdf

Formula	C₂₈H₃₅N₄O₂
MW	459.61
InChIKey	QSPOQCXMGPDIHI-DAPNNBNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	5.302
PSA	90.49
MR	146.925
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.47272
PM7_Total_Energy_ev	-5241.30473
PM7_Electronic_Energy_ev	-48466.5749
PM7_Dipole_Debye	11.0453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.786
PM7_LUMO_Energy_ev	-4.503
PM7_COSMO_Area_square_ang	497.81
PM7_COSMO_Volue_cubic_ang	578.96
PM7_Electron_Affinity_ev	4.503
PM7_Ionization_Energy_ev	10.786
PM7_Energy_Gap_ev	6.283
PM7_Global_Hardness_ev	3.1415
PM7_Global_Softness_ev	0.31831927423205475
PM7_Chemical_Potential_ev	-7.6445
PM7_Electronigativity_ev	7.6445
PM7_Back_Donation_Energy_ev	-0.785375
PM7_Electrophilicity_ev	9.301031394238422
OPENEYE_Name	2-amino-~{N},~{N}-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3~{H}-1-benzazepin-1-ium-4-carboxamide
SMILES	c1cc2c(cc1c3ccc(cc3)C(=O)N4CCCC4)[NH+]=C(CC(=C2)C(=O)N(CCC)CCC)N
Canonical_SMILES	CCCN(C(=O)C1=Cc2ccc(cc2[NH]=C(C1)N)c1ccc(cc1)C(=O)N1CCCC1)CCC
InChI	1/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)/p+1/fC28H35N4O2/h30H,29H2/q+1
InChI_3D	1S/C28H35N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18,30H,3-6,13-16,19,29H2,1-2H3
AuxInfo	1/1/N:23,24,25,26,19,20,2,3,5,6,1,4,27,28,21,22,13,7,18,8,11,9,10,14,12,15,16,17,31,29,32,30,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s4;s5d6;s7d10;s10;d13;;s11;s14;s14s15;;s19;s19;s20;;;s23;s24;s25;s26;s12d15;s16s21s22;s15;s17s27s28;d16;d17;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s31;s29;/rC:3.9567,-.5076,0;4.8286,1.9945,0;5.6902,.4886,0;3.0837,-1.0052,0;5.7011,2.4937,0;6.5627,.9878,0;3.0895,1.006,0;4.8276,.9945,0;3.9596,.4979,0;2.2192,-.5026,0;6.5726,1.9929,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;8.0915,2.862,0;-.1876,-1.696,0;;8.6046,5.4018,0;7.6031,5.4072,0;8.9059,4.4483,0;7.2861,4.4572,0;-1.8514,-3.5668,0;3.144,-3.0746,0;-1.0697,-4.1904,0;2.1552,-2.9254,0;-.4461,-3.4087,0;1.1664,-2.7762,0;1.429,1.1418,0;8.0954,3.8619,0;-.1859,1.6971,0;.1776,-2.627,0;8.9556,2.3586,0;-1.1764,-1.5468,0;4.3887,-.7594,0;4.3962,2.2456,0;5.6875,-.0114,0;3.0816,-1.5052,0;5.7016,2.9937,0;6.994,.7348,0;3.0902,1.506,0;1.5361,-1.6235,0;-.3915,-.3111,0;-.391,.3116,0;8.5555,5.8994,0;9.0944,5.5022,0;7.1148,5.5146,0;7.6585,5.9042,0;9.3639,4.6489,0;9.1542,4.0143,0;7.0333,4.0258,0;6.8308,4.6638,0;-2.1632,-3.9577,0;-1.5396,-3.1759,0;-2.2423,-3.255,0;3.0694,-3.569,0;3.2186,-2.5802,0;3.6384,-3.1492,0;-.6788,-4.5022,0;-1.3815,-4.5813,0;2.2298,-2.431,0;2.0806,-3.4198,0;-.0552,-3.7205,0;-.8369,-3.0969,0;1.241,-2.2818,0;1.0918,-3.2706,0;-.6803,1.622,0;-.0038,2.1627,0;1.5415,1.629,0;
Duplicates	DB12303_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12303_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12303_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12303_p7.sdf