CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12161_p0 (9900)

Formula C₁₉H₂₇NO₃

MW 317.43

InChIKey MKJIEFSOBYUXJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.176

PSA 38.77

MR 95.404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.92651

PM7_Total_Energy_ev -3769.98769

PM7_Electronic_Energy_ev -30101.80692

PM7_Dipole_Debye 5.18528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev 0.095

PM7_COSMO_Area_square_ang 353.72

PM7_COSMO_Volue_cubic_ang 401.63

PM7_Electron_Affinity_ev -0.095

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -4.2095

PM7_Electronigativity_ev 4.2095

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 2.0582983215239867

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

SMILES c1c2c(cc(c1OC)OC)C3CC(=O)C(CN3CC2)CC(C)C

Canonical_SMILES COc1cc2c(cc1OC)CCN1[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

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/t14-,16-/m0/s1

AuxInfo 1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates DB12161_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12161_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12161_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12161_p0.sdf

Formula	C₁₉H₂₇NO₃
MW	317.43
InChIKey	MKJIEFSOBYUXJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.176
PSA	38.77
MR	95.404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.92651
PM7_Total_Energy_ev	-3769.98769
PM7_Electronic_Energy_ev	-30101.80692
PM7_Dipole_Debye	5.18528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	0.095
PM7_COSMO_Area_square_ang	353.72
PM7_COSMO_Volue_cubic_ang	401.63
PM7_Electron_Affinity_ev	-0.095
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-4.2095
PM7_Electronigativity_ev	4.2095
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	2.0582983215239867
OPENEYE_Name	(3~{S},5~{R},11~{b}~{S})-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one
SMILES	c1c2c(cc(c1OC)OC)C3CC(=O)C(CN3CC2)CC(C)C
Canonical_SMILES	COc1cc2c(cc1OC)CCN1[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
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/t14-,16-/m0/s1
AuxInfo	1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	DB12161_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12161_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12161_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12161_p0.sdf