CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00768_p7 (865)

Formula C₂₁H₂₃NO₃

MW 337.42

InChIKey JBIMVDZLSHOPLA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 2.1724

PSA 50.97

MR 100.484

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.66528

PM7_Total_Energy_ev -3960.41475

PM7_Electronic_Energy_ev -33253.23756

PM7_Dipole_Debye 8.27158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 335.04

PM7_COSMO_Volue_cubic_ang 419.14

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 2.4588628480703467

OPENEYE_Name 2-[(11~{Z})-11-[3-(dimethylammonio)propylidene]-6~{H}-benzo[c][1]benzoxepin-2-yl]acetate

SMILES c1ccc2c(c1)C(=CCC[NH+](C)C)c3cc(ccc3OC2)CC(=O)[O-]

Canonical_SMILES OC(=O)Cc1ccc2c(c1)/C(=CCC[NH+](C)C)/c1ccccc1CO2

InChI 1/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/f/h22H

InChI_3D 1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/p+1/b18-8-

AuxInfo 1/1/N:17,18,2,1,20,4,3,14,5,6,21,7,19,16,11,10,8,13,9,12,15,22,23,25,24/E:(1,2)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;s8s9;w13;;s10;;;s11s15;s14;s20;s17s18s21;d15;s12s16;s15;s1;s2;s3;s4;s5;s6;s7;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:-.2102,-.9833,0;;-1.1671,-1.29,0;-.7466,.6767,0;-5.6612,-.0428,0;-4.9235,.647,0;-4.4609,-1.3206,0;-1.9095,-.62,0;-3.73,-.6268,0;-1.6992,.3634,0;-5.4299,-1.0265,0;-3.9613,.3569,0;-2.8166,-1.0582,0;-2.8122,-2.0582,0;-6.8885,-2.3949,0;-2.3279,1.1516,0;-.7038,-4.415,0;.6606,-4.043,0;-6.1592,-1.7107,0;-1.944,-2.5544,0;-1.0758,-3.0506,0;-.2076,-3.5468,0;-7.8456,-2.1055,0;-3.332,1.1502,0;-6.6605,-3.3686,0;.1605,-1.3188,0;.4759,.1535,0;-1.2723,-1.7788,0;-.6427,1.1658,0;-6.1397,.1021,0;-5.0373,1.1339,0;-4.3458,-1.8072,0;-3.2441,-2.3101,0;-2.4396,1.639,0;-1.8775,1.3688,0;-.2697,-4.6631,0;-1.1379,-4.1669,0;-.9519,-4.8491,0;.4125,-4.4771,0;.9087,-3.6089,0;1.0947,-4.2911,0;-5.8171,-2.0754,0;-6.5013,-1.3461,0;-2.1921,-2.9885,0;-1.6959,-2.1203,0;-1.3239,-3.4847,0;-.8277,-2.6165,0;.0405,-3.1127,0;

Duplicates DB00768_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00768_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00768_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00768_p7.sdf

Formula	C₂₁H₂₃NO₃
MW	337.42
InChIKey	JBIMVDZLSHOPLA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	2.1724
PSA	50.97
MR	100.484
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.66528
PM7_Total_Energy_ev	-3960.41475
PM7_Electronic_Energy_ev	-33253.23756
PM7_Dipole_Debye	8.27158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	335.04
PM7_COSMO_Volue_cubic_ang	419.14
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	2.4588628480703467
OPENEYE_Name	2-[(11~{Z})-11-[3-(dimethylammonio)propylidene]-6~{H}-benzo[c][1]benzoxepin-2-yl]acetate
SMILES	c1ccc2c(c1)C(=CCC[NH+](C)C)c3cc(ccc3OC2)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1ccc2c(c1)/C(=CCC[NH+](C)C)/c1ccccc1CO2
InChI	1/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/f/h22H
InChI_3D	1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/p+1/b18-8-
AuxInfo	1/1/N:17,18,2,1,20,4,3,14,5,6,21,7,19,16,11,10,8,13,9,12,15,22,23,25,24/E:(1,2)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;s8s9;w13;;s10;;;s11s15;s14;s20;s17s18s21;d15;s12s16;s15;s1;s2;s3;s4;s5;s6;s7;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:-.2102,-.9833,0;;-1.1671,-1.29,0;-.7466,.6767,0;-5.6612,-.0428,0;-4.9235,.647,0;-4.4609,-1.3206,0;-1.9095,-.62,0;-3.73,-.6268,0;-1.6992,.3634,0;-5.4299,-1.0265,0;-3.9613,.3569,0;-2.8166,-1.0582,0;-2.8122,-2.0582,0;-6.8885,-2.3949,0;-2.3279,1.1516,0;-.7038,-4.415,0;.6606,-4.043,0;-6.1592,-1.7107,0;-1.944,-2.5544,0;-1.0758,-3.0506,0;-.2076,-3.5468,0;-7.8456,-2.1055,0;-3.332,1.1502,0;-6.6605,-3.3686,0;.1605,-1.3188,0;.4759,.1535,0;-1.2723,-1.7788,0;-.6427,1.1658,0;-6.1397,.1021,0;-5.0373,1.1339,0;-4.3458,-1.8072,0;-3.2441,-2.3101,0;-2.4396,1.639,0;-1.8775,1.3688,0;-.2697,-4.6631,0;-1.1379,-4.1669,0;-.9519,-4.8491,0;.4125,-4.4771,0;.9087,-3.6089,0;1.0947,-4.2911,0;-5.8171,-2.0754,0;-6.5013,-1.3461,0;-2.1921,-2.9885,0;-1.6959,-2.1203,0;-1.3239,-3.4847,0;-.8277,-2.6165,0;.0405,-3.1127,0;
Duplicates	DB00768_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00768_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00768_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00768_p7.sdf