CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01967_p7 (2211)

Formula C₂₁H₃₀N₃O₃S

MW 404.55

InChIKey LICJTIDRHJECTD-WFWLOWPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 4.7063

PSA 80.99

MR 116.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.00088

PM7_Total_Energy_ev -4599.14861

PM7_Electronic_Energy_ev -41977.66528

PM7_Dipole_Debye 8.68542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.42

PM7_LUMO_Energy_ev -3.768

PM7_COSMO_Area_square_ang 393.29

PM7_COSMO_Volue_cubic_ang 487.72

PM7_Electron_Affinity_ev 3.768

PM7_Ionization_Energy_ev 11.42

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -7.594

PM7_Electronigativity_ev 7.594

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 7.5364396236278095

OPENEYE_Name ~{N}-[3-[(5~{S},12~{b}~{S})-7-oxo-2,3,4,5,6,12~{b}-hexahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium-12-yl]propyl]propane-2-sulfonamide

SMILES c1ccc2c(c1)c3c(n2CCCNS(=O)(=O)C(C)C)C4CCCC[NH+]4CC3=O

Canonical_SMILES O=C1C[N@@H+]2CCCC[C@H]2c2c1c1ccccc1n2CCCNS(=O)(=O)C(C)C

InChI 1/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/p+1/fC21H30N3O3S/h23H/q+1

InChI_3D 1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:16,17,1,2,11,12,18,3,4,13,20,14,19,10,21,5,7,15,9,6,8,24,23,22,25,26,27,28/E:(1,2)(26,27)/F:m/E:m/CRV:28.6/rA:58cCCCCCCCCCCCCCCCCCCCCCNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s9;;s11;s11;s12;s8s13;;;;s18;s18;s16s17;s7s8s19;s10s14s15;s20;d9;;;s21s24d26d27;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s23;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-.8564,-2.5285,0;-.8777,.4982,0;;-1.7411,-.0096,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-2.2849,5.6195,0;-1.2776,3.8917,0;-3.5006,1.7483,0;-3.4964,.7483,0;-3.5049,2.7483,0;-1.7813,4.7556,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-3.5091,3.7483,0;-1.735,-4.0343,0;-3.1488,5.1158,0;-2.1415,3.388,0;-2.6452,4.2519,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.2021,.8787,0;-.5592,.8836,0;.1681,.4709,0;.4928,-.0844,0;-2.2329,-.0996,0;-1.9155,.459,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-1.853,5.8713,0;-2.7169,5.3676,0;-2.5368,6.0514,0;-1.7096,3.6398,0;-.8457,4.1435,0;-1.0258,3.4597,0;-4.0006,1.7462,0;-3.0006,1.7504,0;-2.9964,.7504,0;-3.9964,.7462,0;-4.0049,2.7462,0;-3.0049,2.7504,0;-1.3493,5.0074,0;-3.9432,3.9964,0;-1.295,-1.7621,0;

Duplicates DB01967_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01967_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01967_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01967_p7.sdf

Formula	C₂₁H₃₀N₃O₃S
MW	404.55
InChIKey	LICJTIDRHJECTD-WFWLOWPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	4.7063
PSA	80.99
MR	116.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.00088
PM7_Total_Energy_ev	-4599.14861
PM7_Electronic_Energy_ev	-41977.66528
PM7_Dipole_Debye	8.68542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.42
PM7_LUMO_Energy_ev	-3.768
PM7_COSMO_Area_square_ang	393.29
PM7_COSMO_Volue_cubic_ang	487.72
PM7_Electron_Affinity_ev	3.768
PM7_Ionization_Energy_ev	11.42
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-7.594
PM7_Electronigativity_ev	7.594
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	7.5364396236278095
OPENEYE_Name	~{N}-[3-[(5~{S},12~{b}~{S})-7-oxo-2,3,4,5,6,12~{b}-hexahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium-12-yl]propyl]propane-2-sulfonamide
SMILES	c1ccc2c(c1)c3c(n2CCCNS(=O)(=O)C(C)C)C4CCCC[NH+]4CC3=O
Canonical_SMILES	O=C1C[N@@H+]2CCCC[C@H]2c2c1c1ccccc1n2CCCNS(=O)(=O)C(C)C
InChI	1/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/p+1/fC21H30N3O3S/h23H/q+1
InChI_3D	1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:16,17,1,2,11,12,18,3,4,13,20,14,19,10,21,5,7,15,9,6,8,24,23,22,25,26,27,28/E:(1,2)(26,27)/F:m/E:m/CRV:28.6/rA:58cCCCCCCCCCCCCCCCCCCCCCNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s9;;s11;s11;s12;s8s13;;;;s18;s18;s16s17;s7s8s19;s10s14s15;s20;d9;;;s21s24d26d27;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s23;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-.8564,-2.5285,0;-.8777,.4982,0;;-1.7411,-.0096,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-2.2849,5.6195,0;-1.2776,3.8917,0;-3.5006,1.7483,0;-3.4964,.7483,0;-3.5049,2.7483,0;-1.7813,4.7556,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-3.5091,3.7483,0;-1.735,-4.0343,0;-3.1488,5.1158,0;-2.1415,3.388,0;-2.6452,4.2519,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.2021,.8787,0;-.5592,.8836,0;.1681,.4709,0;.4928,-.0844,0;-2.2329,-.0996,0;-1.9155,.459,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-1.853,5.8713,0;-2.7169,5.3676,0;-2.5368,6.0514,0;-1.7096,3.6398,0;-.8457,4.1435,0;-1.0258,3.4597,0;-4.0006,1.7462,0;-3.0006,1.7504,0;-2.9964,.7504,0;-3.9964,.7462,0;-4.0049,2.7462,0;-3.0049,2.7504,0;-1.3493,5.0074,0;-3.9432,3.9964,0;-1.295,-1.7621,0;
Duplicates	DB01967_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01967_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01967_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01967_p7.sdf