CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12161_p7 (9901)

Formula C₁₉H₂₈NO₃

MW 318.44

InChIKey MKJIEFSOBYUXJB-CEFRILFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.3902

PSA 39.97

MR 96.3667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.70566

PM7_Total_Energy_ev -3777.2936

PM7_Electronic_Energy_ev -30544.26349

PM7_Dipole_Debye 7.41895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.469

PM7_LUMO_Energy_ev -3.727

PM7_COSMO_Area_square_ang 354.56

PM7_COSMO_Volue_cubic_ang 406.29

PM7_Electron_Affinity_ev 3.727

PM7_Ionization_Energy_ev 11.469

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -7.598

PM7_Electronigativity_ev 7.598

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 7.456678377680186

OPENEYE_Name (3~{S},5~{R},11~{b}~{S})-3-isobutyl-9,10-dimethoxy-3,4,5,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-5-ium-2-one

SMILES c1c2c(cc(c1OC)OC)C3CC(=O)C(C[NH+]3CC2)CC(C)C

Canonical_SMILES COc1cc2c(cc1OC)CC[N@H+]1[C@H]2CC(=O)[C@H](C1)CC(C)C

InChI 1/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/p+1/fC19H28NO3/h20H/q+1

InChI_3D 1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/p+1/t14-,16-/m0/s1

AuxInfo 1/1/N:14,15,16,17,8,10,18,1,2,9,11,19,3,13,4,12,7,5,6,20,21,22,23/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;s7;s8;;s4s9;s7s11;;;;;s13;s14s15s18;s10s11s12;d7;s5s16;s6s17;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;4.5328,-.9029,0;2.0203,1.7335,0;3.5212,-.8973,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;5.0414,-.0275,0;7.2145,-.5544,0;7.333,-1.9636,0;-1.506,-.8556,0;.4868,-2.6057,0;5.8053,-.6729,0;6.5691,-1.3182,0;3.5288,.8513,0;5.0292,-1.771,0;-1,.007,0;-.0076,-1.7364,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;5.4257,.2923,0;7.5964,-.8771,0;6.8326,-.2317,0;7.5372,-.1724,0;7.6557,-1.5817,0;7.0103,-2.3456,0;7.7149,-2.2863,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;5.4826,-1.0548,0;6.128,-.2909,0;6.2464,-1.7002,0;3.7787,.4182,0;

Duplicates DB12161_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12161_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12161_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12161_p7.sdf

Formula	C₁₉H₂₈NO₃
MW	318.44
InChIKey	MKJIEFSOBYUXJB-CEFRILFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.3902
PSA	39.97
MR	96.3667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.70566
PM7_Total_Energy_ev	-3777.2936
PM7_Electronic_Energy_ev	-30544.26349
PM7_Dipole_Debye	7.41895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.469
PM7_LUMO_Energy_ev	-3.727
PM7_COSMO_Area_square_ang	354.56
PM7_COSMO_Volue_cubic_ang	406.29
PM7_Electron_Affinity_ev	3.727
PM7_Ionization_Energy_ev	11.469
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-7.598
PM7_Electronigativity_ev	7.598
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	7.456678377680186
OPENEYE_Name	(3~{S},5~{R},11~{b}~{S})-3-isobutyl-9,10-dimethoxy-3,4,5,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-5-ium-2-one
SMILES	c1c2c(cc(c1OC)OC)C3CC(=O)C(C[NH+]3CC2)CC(C)C
Canonical_SMILES	COc1cc2c(cc1OC)CC[N@H+]1[C@H]2CC(=O)[C@H](C1)CC(C)C
InChI	1/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/p+1/fC19H28NO3/h20H/q+1
InChI_3D	1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/p+1/t14-,16-/m0/s1
AuxInfo	1/1/N:14,15,16,17,8,10,18,1,2,9,11,19,3,13,4,12,7,5,6,20,21,22,23/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;s7;s8;;s4s9;s7s11;;;;;s13;s14s15s18;s10s11s12;d7;s5s16;s6s17;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;4.5328,-.9029,0;2.0203,1.7335,0;3.5212,-.8973,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;5.0414,-.0275,0;7.2145,-.5544,0;7.333,-1.9636,0;-1.506,-.8556,0;.4868,-2.6057,0;5.8053,-.6729,0;6.5691,-1.3182,0;3.5288,.8513,0;5.0292,-1.771,0;-1,.007,0;-.0076,-1.7364,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;5.4257,.2923,0;7.5964,-.8771,0;6.8326,-.2317,0;7.5372,-.1724,0;7.6557,-1.5817,0;7.0103,-2.3456,0;7.7149,-2.2863,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;5.4826,-1.0548,0;6.128,-.2909,0;6.2464,-1.7002,0;3.7787,.4182,0;
Duplicates	DB12161_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12161_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12161_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12161_p7.sdf