CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09083_p0 (8735)

Formula C₂₇H₃₆N₂O₅

MW 468.59

InChIKey ACRHBAYQBXXRTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.2479

PSA 60.47

MR 135.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.21164

PM7_Total_Energy_ev -5648.67408

PM7_Electronic_Energy_ev -57170.75469

PM7_Dipole_Debye 6.57692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev 0.256

PM7_COSMO_Area_square_ang 441.56

PM7_COSMO_Volue_cubic_ang 597.13

PM7_Electron_Affinity_ev -0.256

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -4.02

PM7_Electronigativity_ev 4.02

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 1.8896632366697848

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

SMILES c1c2c(cc(c1OC)OC)CCN(C(=O)C2)CCCN(C)CC3c4cc(c(cc4C3)OC)OC

Canonical_SMILES COc1cc2C[C@@H](c2cc1OC)CN(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

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/t21-/m1/s1

AuxInfo 1/0/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/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.0837,-1.0052,0;3.0895,1.006,0;-7.6213,3.2585,0;-5.8781,4.2612,0;2.2192,-.5026,0;2.222,.5029,0;-6.7486,2.7551,0;-5.8761,3.2579,0;3.9567,-.5076,0;3.9596,.4979,0;-7.6148,4.2613,0;-6.7432,4.7626,0;.436,-.9143,0;1.4241,-1.1362,0;1.429,1.1418,0;-6.2457,1.8826,0;.4384,.9159,0;-5.3733,2.3855,0;-4.5006,-.8628,0;5.6887,-.5149,0;4.8315,1.9945,0;-8.4748,5.7648,0;-5.8747,6.2612,0;-4.4994,.8693,0;-2,.0015,0;-1,.0007,0;-3,.0022,0;;-4,.0029,0;-.1876,-1.696,0;4.8206,-1.0112,0;4.8276,.9945,0;-8.4788,4.7648,0;-6.7416,5.7626,0;3.0816,-1.5052,0;3.0903,1.506,0;-8.0551,3.0099,0;-5.4451,4.5112,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;-6.6789,1.6329,0;-5.9961,1.4494,0;-.0492,1.0264,0;.4381,1.4159,0;-4.9401,2.6352,0;-4.0678,-1.1131,0;-4.9335,-.6124,0;-4.7509,-1.2956,0;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;-7.9748,5.7627,0;-8.9748,5.7668,0;-8.4728,6.2648,0;-5.6254,5.8278,0;-6.124,6.6946,0;-5.4413,6.5105,0;-4.9326,.6196,0;-4.0662,1.119,0;-2.0004,-.4985,0;-1.9996,.5015,0;-.9996,.5007,0;-1.0004,-.4993,0;-3.0004,-.4978,0;-2.9996,.5022,0;

Duplicates DB09083_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09083_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09083_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09083_p0.sdf

Formula	C₂₇H₃₆N₂O₅
MW	468.59
InChIKey	ACRHBAYQBXXRTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.2479
PSA	60.47
MR	135.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.21164
PM7_Total_Energy_ev	-5648.67408
PM7_Electronic_Energy_ev	-57170.75469
PM7_Dipole_Debye	6.57692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	0.256
PM7_COSMO_Area_square_ang	441.56
PM7_COSMO_Volue_cubic_ang	597.13
PM7_Electron_Affinity_ev	-0.256
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-4.02
PM7_Electronigativity_ev	4.02
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	1.8896632366697848
OPENEYE_Name	3-[3-[[(7~{S})-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methyl-amino]propyl]-7,8-dimethoxy-2,5-dihydro-1~{H}-3-benzazepin-4-one
SMILES	c1c2c(cc(c1OC)OC)CCN(C(=O)C2)CCCN(C)CC3c4cc(c(cc4C3)OC)OC
Canonical_SMILES	COc1cc2C[C@@H](c2cc1OC)CN(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
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/t21-/m1/s1
AuxInfo	1/0/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/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.0837,-1.0052,0;3.0895,1.006,0;-7.6213,3.2585,0;-5.8781,4.2612,0;2.2192,-.5026,0;2.222,.5029,0;-6.7486,2.7551,0;-5.8761,3.2579,0;3.9567,-.5076,0;3.9596,.4979,0;-7.6148,4.2613,0;-6.7432,4.7626,0;.436,-.9143,0;1.4241,-1.1362,0;1.429,1.1418,0;-6.2457,1.8826,0;.4384,.9159,0;-5.3733,2.3855,0;-4.5006,-.8628,0;5.6887,-.5149,0;4.8315,1.9945,0;-8.4748,5.7648,0;-5.8747,6.2612,0;-4.4994,.8693,0;-2,.0015,0;-1,.0007,0;-3,.0022,0;;-4,.0029,0;-.1876,-1.696,0;4.8206,-1.0112,0;4.8276,.9945,0;-8.4788,4.7648,0;-6.7416,5.7626,0;3.0816,-1.5052,0;3.0903,1.506,0;-8.0551,3.0099,0;-5.4451,4.5112,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;-6.6789,1.6329,0;-5.9961,1.4494,0;-.0492,1.0264,0;.4381,1.4159,0;-4.9401,2.6352,0;-4.0678,-1.1131,0;-4.9335,-.6124,0;-4.7509,-1.2956,0;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;-7.9748,5.7627,0;-8.9748,5.7668,0;-8.4728,6.2648,0;-5.6254,5.8278,0;-6.124,6.6946,0;-5.4413,6.5105,0;-4.9326,.6196,0;-4.0662,1.119,0;-2.0004,-.4985,0;-1.9996,.5015,0;-.9996,.5007,0;-1.0004,-.4993,0;-3.0004,-.4978,0;-2.9996,.5022,0;
Duplicates	DB09083_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09083_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09083_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09083_p0.sdf