CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09083_p7 (8736)

Formula C₂₇H₃₇N₂O₅

MW 469.6

InChIKey ACRHBAYQBXXRTO-XDHCCPTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 1.8308

PSA 61.67

MR 137.188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.05124

PM7_Total_Energy_ev -5656.5308

PM7_Electronic_Energy_ev -57750.01866

PM7_Dipole_Debye 14.07917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.756

PM7_LUMO_Energy_ev -2.874

PM7_COSMO_Area_square_ang 447.46

PM7_COSMO_Volue_cubic_ang 596.96

PM7_Electron_Affinity_ev 2.874

PM7_Ionization_Energy_ev 10.756

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -6.815

PM7_Electronigativity_ev 6.815

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 5.892441639177874

OPENEYE_Name (~{R})-[(7~{S})-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-[3-(7,8-dimethoxy-4-oxo-2,5-dihydro-1~{H}-3-benzazepin-3-yl)propyl]-methyl-ammonium

SMILES c1c2c(cc(c1OC)OC)CCN(C(=O)C2)CCC[NH+](C)CC3c4cc(c(cc4C3)OC)OC

Canonical_SMILES COc1cc2C[C@@H](c2cc1OC)C[N@@H+](CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C

InChI 1/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/p+1/fC27H37N2O5/h28H/q+1

InChI_3D 1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/p+1/t21-/m1/s1

AuxInfo 1/1/N:19,21,20,22,23,25,15,27,26,17,16,2,1,3,14,4,24,6,5,7,18,8,10,9,11,12,13,29,28,30,32,31,33,34/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;;s5s13;s6;s7;s15;s8s16;;;;;;s18;;s25;s25;s13s17s26;s19s24s27;d13;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:3.0837,-1.0052,0;3.0895,1.006,0;-.484,5.8794,0;-2.495,5.879,0;2.2192,-.5026,0;2.222,.5029,0;-.9893,5.0077,0;-1.9964,5.0084,0;3.9567,-.5076,0;3.9596,.4979,0;-.9897,6.7453,0;-1.9952,6.7451,0;.436,-.9143,0;1.4241,-1.1362,0;1.429,1.1418,0;-.9901,4.0007,0;.4384,.9159,0;-1.9971,4.0015,0;-2.9985,2.0022,0;5.6887,-.5149,0;4.8315,1.9945,0;-.9942,8.4773,0;-3.4954,7.6108,0;-1.9978,3.0015,0;-2,.0015,0;-1,.0007,0;-1.9993,1.0015,0;;-1.9985,2.0015,0;-.1876,-1.696,0;4.8206,-1.0112,0;4.8276,.9945,0;-.492,7.6126,0;-2.4954,7.611,0;3.0816,-1.5052,0;3.0903,1.506,0;.016,5.8802,0;-2.995,5.8798,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;-.4901,4.0004,0;-.9904,3.5007,0;-.0492,1.0264,0;.4381,1.4159,0;-2.4971,4.0018,0;-2.9989,1.5022,0;-2.9982,2.5022,0;-3.4985,2.0025,0;5.4406,-.0808,0;5.9369,-.949,0;6.1228,-.2667,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;-1.4266,8.2262,0;-1.2453,8.9097,0;-.5619,8.7284,0;-3.4953,7.1108,0;-3.4955,8.1108,0;-3.9954,7.6107,0;-1.4978,3.0011,0;-2.4978,3.0018,0;-2.5,.0018,0;-2.0004,-.4985,0;-.9996,.5007,0;-1.0004,-.4993,0;-2.4993,1.0018,0;-1.4993,1.0011,0;-1.4985,2.0011,0;

Duplicates DB09083_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09083_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09083_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09083_p7.sdf

Formula	C₂₇H₃₇N₂O₅
MW	469.6
InChIKey	ACRHBAYQBXXRTO-XDHCCPTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	1.8308
PSA	61.67
MR	137.188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.05124
PM7_Total_Energy_ev	-5656.5308
PM7_Electronic_Energy_ev	-57750.01866
PM7_Dipole_Debye	14.07917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.756
PM7_LUMO_Energy_ev	-2.874
PM7_COSMO_Area_square_ang	447.46
PM7_COSMO_Volue_cubic_ang	596.96
PM7_Electron_Affinity_ev	2.874
PM7_Ionization_Energy_ev	10.756
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-6.815
PM7_Electronigativity_ev	6.815
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	5.892441639177874
OPENEYE_Name	(~{R})-[(7~{S})-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-[3-(7,8-dimethoxy-4-oxo-2,5-dihydro-1~{H}-3-benzazepin-3-yl)propyl]-methyl-ammonium
SMILES	c1c2c(cc(c1OC)OC)CCN(C(=O)C2)CCC[NH+](C)CC3c4cc(c(cc4C3)OC)OC
Canonical_SMILES	COc1cc2C[C@@H](c2cc1OC)C[N@@H+](CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C
InChI	1/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/p+1/fC27H37N2O5/h28H/q+1
InChI_3D	1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/p+1/t21-/m1/s1
AuxInfo	1/1/N:19,21,20,22,23,25,15,27,26,17,16,2,1,3,14,4,24,6,5,7,18,8,10,9,11,12,13,29,28,30,32,31,33,34/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;;s5s13;s6;s7;s15;s8s16;;;;;;s18;;s25;s25;s13s17s26;s19s24s27;d13;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:3.0837,-1.0052,0;3.0895,1.006,0;-.484,5.8794,0;-2.495,5.879,0;2.2192,-.5026,0;2.222,.5029,0;-.9893,5.0077,0;-1.9964,5.0084,0;3.9567,-.5076,0;3.9596,.4979,0;-.9897,6.7453,0;-1.9952,6.7451,0;.436,-.9143,0;1.4241,-1.1362,0;1.429,1.1418,0;-.9901,4.0007,0;.4384,.9159,0;-1.9971,4.0015,0;-2.9985,2.0022,0;5.6887,-.5149,0;4.8315,1.9945,0;-.9942,8.4773,0;-3.4954,7.6108,0;-1.9978,3.0015,0;-2,.0015,0;-1,.0007,0;-1.9993,1.0015,0;;-1.9985,2.0015,0;-.1876,-1.696,0;4.8206,-1.0112,0;4.8276,.9945,0;-.492,7.6126,0;-2.4954,7.611,0;3.0816,-1.5052,0;3.0903,1.506,0;.016,5.8802,0;-2.995,5.8798,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;-.4901,4.0004,0;-.9904,3.5007,0;-.0492,1.0264,0;.4381,1.4159,0;-2.4971,4.0018,0;-2.9989,1.5022,0;-2.9982,2.5022,0;-3.4985,2.0025,0;5.4406,-.0808,0;5.9369,-.949,0;6.1228,-.2667,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;-1.4266,8.2262,0;-1.2453,8.9097,0;-.5619,8.7284,0;-3.4953,7.1108,0;-3.4955,8.1108,0;-3.9954,7.6107,0;-1.4978,3.0011,0;-2.4978,3.0018,0;-2.5,.0018,0;-2.0004,-.4985,0;-.9996,.5007,0;-1.0004,-.4993,0;-2.4993,1.0018,0;-1.4993,1.0011,0;-1.4985,2.0011,0;
Duplicates	DB09083_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09083_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09083_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09083_p7.sdf