CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12303_p0 (10055)

Formula C₂₈H₃₄N₄O₂

MW 458.6

InChIKey QSPOQCXMGPDIHI-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 5.0878

PSA 79

MR 145.962

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.50788

PM7_Total_Energy_ev -5234.00524

PM7_Electronic_Energy_ev -48091.90566

PM7_Dipole_Debye 9.34134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 495.08

PM7_COSMO_Volue_cubic_ang 580.93

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 2.6689611513939244

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

SMILES c1cc2c(cc1c3ccc(cc3)C(=O)N4CCCC4)N=C(CC(=C2)C(=O)N(CCC)CCC)N

Canonical_SMILES CCCN(C(=O)C1=Cc2ccc(cc2N=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)/f/h29H2

InChI_3D 1S/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)

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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9596,.4979,0;5.6873,-.5124,0;4.8135,-2.0112,0;3.0895,1.006,0;6.5557,-1.0186,0;5.6819,-2.5175,0;3.0837,-1.0052,0;4.8206,-1.0112,0;3.9567,-.5076,0;2.222,.5029,0;6.5574,-2.0238,0;2.2192,-.5026,0;1.429,1.1418,0;.4384,.9159,0;.436,-.9143,0;8.0693,-2.9051,0;-.6542,2.2829,0;;10.5256,-2.0803,0;10.0299,-1.2101,0;9.8504,-2.8178,0;9.0485,-1.4104,0;-2.7358,-.661,0;-3.5159,4.4762,0;-2.3715,.2702,0;-2.8916,3.6951,0;-2.0072,1.2015,0;-2.2672,2.9139,0;1.4241,-1.1362,0;8.9374,-2.4088,0;-.1876,-1.696,0;-1.6429,2.1328,0;8.0651,-3.9051,0;-.2899,3.2142,0;4.3936,.7462,0;5.6887,-.0124,0;4.3791,-2.2588,0;3.0902,1.506,0;6.9891,-.7692,0;5.6783,-3.0175,0;3.0816,-1.5052,0;1.5415,1.629,0;-.3915,-.3111,0;-.391,.3116,0;10.9321,-1.7891,0;10.8574,-2.4544,0;9.8789,-.7335,0;10.488,-1.0097,0;10.253,-3.1142,0;9.5985,-3.2497,0;8.5485,-1.407,0;9,-.9127,0;-2.2702,-.8432,0;-3.2015,-.4789,0;-2.918,-1.1267,0;-3.9065,4.1641,0;-3.1253,4.7884,0;-3.8281,4.8668,0;-2.8372,.4524,0;-1.9059,.0881,0;-2.501,4.0073,0;-3.2821,3.3829,0;-2.4728,1.3837,0;-1.5416,1.0194,0;-1.8766,3.2261,0;-2.6578,2.6018,0;-.005,-2.1615,0;-.682,-1.6214,0;

Duplicates DB12303_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12303_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12303_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12303_p0.sdf

Formula	C₂₈H₃₄N₄O₂
MW	458.6
InChIKey	QSPOQCXMGPDIHI-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	5.0878
PSA	79
MR	145.962
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.50788
PM7_Total_Energy_ev	-5234.00524
PM7_Electronic_Energy_ev	-48091.90566
PM7_Dipole_Debye	9.34134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	495.08
PM7_COSMO_Volue_cubic_ang	580.93
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	2.6689611513939244
OPENEYE_Name	2-amino-~{N},~{N}-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3~{H}-1-benzazepine-4-carboxamide
SMILES	c1cc2c(cc1c3ccc(cc3)C(=O)N4CCCC4)N=C(CC(=C2)C(=O)N(CCC)CCC)N
Canonical_SMILES	CCCN(C(=O)C1=Cc2ccc(cc2N=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)/f/h29H2
InChI_3D	1S/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)
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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9596,.4979,0;5.6873,-.5124,0;4.8135,-2.0112,0;3.0895,1.006,0;6.5557,-1.0186,0;5.6819,-2.5175,0;3.0837,-1.0052,0;4.8206,-1.0112,0;3.9567,-.5076,0;2.222,.5029,0;6.5574,-2.0238,0;2.2192,-.5026,0;1.429,1.1418,0;.4384,.9159,0;.436,-.9143,0;8.0693,-2.9051,0;-.6542,2.2829,0;;10.5256,-2.0803,0;10.0299,-1.2101,0;9.8504,-2.8178,0;9.0485,-1.4104,0;-2.7358,-.661,0;-3.5159,4.4762,0;-2.3715,.2702,0;-2.8916,3.6951,0;-2.0072,1.2015,0;-2.2672,2.9139,0;1.4241,-1.1362,0;8.9374,-2.4088,0;-.1876,-1.696,0;-1.6429,2.1328,0;8.0651,-3.9051,0;-.2899,3.2142,0;4.3936,.7462,0;5.6887,-.0124,0;4.3791,-2.2588,0;3.0902,1.506,0;6.9891,-.7692,0;5.6783,-3.0175,0;3.0816,-1.5052,0;1.5415,1.629,0;-.3915,-.3111,0;-.391,.3116,0;10.9321,-1.7891,0;10.8574,-2.4544,0;9.8789,-.7335,0;10.488,-1.0097,0;10.253,-3.1142,0;9.5985,-3.2497,0;8.5485,-1.407,0;9,-.9127,0;-2.2702,-.8432,0;-3.2015,-.4789,0;-2.918,-1.1267,0;-3.9065,4.1641,0;-3.1253,4.7884,0;-3.8281,4.8668,0;-2.8372,.4524,0;-1.9059,.0881,0;-2.501,4.0073,0;-3.2821,3.3829,0;-2.4728,1.3837,0;-1.5416,1.0194,0;-1.8766,3.2261,0;-2.6578,2.6018,0;-.005,-2.1615,0;-.682,-1.6214,0;
Duplicates	DB12303_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12303_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12303_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12303_p0.sdf