CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13702_m1 (11481)

Formula C₂₈H₃₂N₃S₂

MW 474.7

InChIKey MAJFXTGRPADJLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.11

logP 6.4831

PSA 75.32

MR 152.871

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 234.57002

PM7_Total_Energy_ev -4776.01551

PM7_Electronic_Energy_ev -49110.08128

PM7_Dipole_Debye 13.41175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.87

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 437.91

PM7_COSMO_Volue_cubic_ang 617.38

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 10.87

PM7_Energy_Gap_ev 7.199

PM7_Global_Hardness_ev 3.5995

PM7_Global_Softness_ev 0.27781636338380333

PM7_Chemical_Potential_ev -7.2705

PM7_Electronigativity_ev 7.2705

PM7_Back_Donation_Energy_ev -0.899875

PM7_Electrophilicity_ev 7.342710133351854

OPENEYE_Name diethyl-methyl-[2-[[2-(4-phenylsulfanylphenyl)-3~{H}-1,5-benzodiazepin-4-yl]sulfanyl]ethyl]ammonium

SMILES c1ccc(cc1)Sc2ccc(cc2)C3=Nc4ccccc4N=C(C3)SCC[N+](C)(CC)CC

Canonical_SMILES CC[N+](CCSC1=Nc2ccccc2N=C(C1)c1ccc(cc1)Sc1ccccc1)(CC)C

InChI 1/C28H32N3S2/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23/h6-18H,4-5,19-21H2,1-3H3/q+1

InChI_3D 1S/C28H32N3S2/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23/h6-18H,4-5,19-21H2,1-3H3/q+1

AuxInfo 1/0/N:22,23,24,25,26,1,4,5,2,3,10,11,8,9,6,7,12,13,27,28,21,14,17,18,15,16,19,20,29,30,31,33,32/E:(1,2)(4,5)(7,8)(11,12)(15,16)(17,18)/CRV:31+1/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;s4;d5;d6;s7;s6d7;d8;d9s15;d10s11;s12d13;s14;;s19s20;;;;s22;s23;;s27;s15d19;s16d20;s24s25s26s27;s17s18;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-5.7833,-3.4883,0;3.9567,-.5076,0;3.9596,.4979,0;-5.1619,-2.7047,0;-5.4208,-4.4203,0;.1803,-2.6259,0;-1.176,-1.5439,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.168,-2.8547,0;-4.4268,-4.5703,0;-.4466,-3.4117,0;-1.8029,-2.3297,0;-.1876,-1.696,0;2.2192,-.5026,0;2.222,.5029,0;-3.7954,-3.7882,0;-1.4413,-3.2676,0;.436,-.9143,0;.4384,.9159,0;;2.7696,3.7622,0;-.9555,5.2195,0;1.2714,5.4221,0;1.8383,4.1265,0;-.0242,4.8552,0;.5427,3.5596,0;.1784,2.6283,0;1.4241,-1.1362,0;1.429,1.1418,0;.907,4.4909,0;-2.065,-4.0493,0;-.1859,1.6971,0;-6.2777,-3.4136,0;4.3887,-.7594,0;4.3936,.7462,0;-5.3452,-2.2395,0;-5.7332,-4.8107,0;.6748,-2.6998,0;-1.3579,-1.0782,0;3.0816,-1.5052,0;3.0903,1.506,0;-3.8573,-2.4629,0;-4.2456,-5.0363,0;-.2626,-3.8766,0;-2.2971,-2.2537,0;-.3915,-.3111,0;-.391,.3116,0;2.5874,3.2966,0;2.9517,4.2279,0;3.2352,3.5801,0;-1.1377,4.7539,0;-.7733,5.6852,0;-1.4211,5.4017,0;.8057,5.6043,0;1.737,5.24,0;1.4535,5.8878,0;2.0205,4.5922,0;1.6561,3.6609,0;.1579,5.3208,0;-.2064,4.3896,0;1.0083,3.3774,0;.0771,3.7418,0;-.2873,2.8105,0;.644,2.4462,0;

Duplicates DB13702_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13702_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13702_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13702_m1.sdf

Formula	C₂₈H₃₂N₃S₂
MW	474.7
InChIKey	MAJFXTGRPADJLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.11
logP	6.4831
PSA	75.32
MR	152.871
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	234.57002
PM7_Total_Energy_ev	-4776.01551
PM7_Electronic_Energy_ev	-49110.08128
PM7_Dipole_Debye	13.41175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.87
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	437.91
PM7_COSMO_Volue_cubic_ang	617.38
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	10.87
PM7_Energy_Gap_ev	7.199
PM7_Global_Hardness_ev	3.5995
PM7_Global_Softness_ev	0.27781636338380333
PM7_Chemical_Potential_ev	-7.2705
PM7_Electronigativity_ev	7.2705
PM7_Back_Donation_Energy_ev	-0.899875
PM7_Electrophilicity_ev	7.342710133351854
OPENEYE_Name	diethyl-methyl-[2-[[2-(4-phenylsulfanylphenyl)-3~{H}-1,5-benzodiazepin-4-yl]sulfanyl]ethyl]ammonium
SMILES	c1ccc(cc1)Sc2ccc(cc2)C3=Nc4ccccc4N=C(C3)SCC[N+](C)(CC)CC
Canonical_SMILES	CC[N+](CCSC1=Nc2ccccc2N=C(C1)c1ccc(cc1)Sc1ccccc1)(CC)C
InChI	1/C28H32N3S2/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23/h6-18H,4-5,19-21H2,1-3H3/q+1
InChI_3D	1S/C28H32N3S2/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23/h6-18H,4-5,19-21H2,1-3H3/q+1
AuxInfo	1/0/N:22,23,24,25,26,1,4,5,2,3,10,11,8,9,6,7,12,13,27,28,21,14,17,18,15,16,19,20,29,30,31,33,32/E:(1,2)(4,5)(7,8)(11,12)(15,16)(17,18)/CRV:31+1/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;s4;d5;d6;s7;s6d7;d8;d9s15;d10s11;s12d13;s14;;s19s20;;;;s22;s23;;s27;s15d19;s16d20;s24s25s26s27;s17s18;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-5.7833,-3.4883,0;3.9567,-.5076,0;3.9596,.4979,0;-5.1619,-2.7047,0;-5.4208,-4.4203,0;.1803,-2.6259,0;-1.176,-1.5439,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.168,-2.8547,0;-4.4268,-4.5703,0;-.4466,-3.4117,0;-1.8029,-2.3297,0;-.1876,-1.696,0;2.2192,-.5026,0;2.222,.5029,0;-3.7954,-3.7882,0;-1.4413,-3.2676,0;.436,-.9143,0;.4384,.9159,0;;2.7696,3.7622,0;-.9555,5.2195,0;1.2714,5.4221,0;1.8383,4.1265,0;-.0242,4.8552,0;.5427,3.5596,0;.1784,2.6283,0;1.4241,-1.1362,0;1.429,1.1418,0;.907,4.4909,0;-2.065,-4.0493,0;-.1859,1.6971,0;-6.2777,-3.4136,0;4.3887,-.7594,0;4.3936,.7462,0;-5.3452,-2.2395,0;-5.7332,-4.8107,0;.6748,-2.6998,0;-1.3579,-1.0782,0;3.0816,-1.5052,0;3.0903,1.506,0;-3.8573,-2.4629,0;-4.2456,-5.0363,0;-.2626,-3.8766,0;-2.2971,-2.2537,0;-.3915,-.3111,0;-.391,.3116,0;2.5874,3.2966,0;2.9517,4.2279,0;3.2352,3.5801,0;-1.1377,4.7539,0;-.7733,5.6852,0;-1.4211,5.4017,0;.8057,5.6043,0;1.737,5.24,0;1.4535,5.8878,0;2.0205,4.5922,0;1.6561,3.6609,0;.1579,5.3208,0;-.2064,4.3896,0;1.0083,3.3774,0;.0771,3.7418,0;-.2873,2.8105,0;.644,2.4462,0;
Duplicates	DB13702_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13702_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13702_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13702_m1.sdf