CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03888_p7 (4182)

Formula C₂₄H₃₁BrN₃O

MW 457.43

InChIKey FNZKIJOTNKEJBF-IRVPYSGSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

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 1

XLogP3 0

XLogP 6.74

logP 4.6427

PSA 31.49

MR 127.566

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.78536

PM7_Total_Energy_ev -4434.25707

PM7_Electronic_Energy_ev -36443.49955

PM7_Dipole_Debye 50.448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.813

PM7_LUMO_Energy_ev -4.157

PM7_COSMO_Area_square_ang 480.02

PM7_COSMO_Volue_cubic_ang 533.28

PM7_Electron_Affinity_ev 4.157

PM7_Ionization_Energy_ev 9.813

PM7_Energy_Gap_ev 5.656

PM7_Global_Hardness_ev 2.828

PM7_Global_Softness_ev 0.3536067892503536

PM7_Chemical_Potential_ev -6.985

PM7_Electronigativity_ev 6.985

PM7_Back_Donation_Energy_ev -0.707

PM7_Electrophilicity_ev 8.626277404526167

OPENEYE_Name (~{R})-allyl-[6-[3-(4-bromophenyl)-1-methyl-indazol-6-yl]oxyhexyl]-methyl-ammonium

SMILES c1cc(cc2c1c(nn2C)c3ccc(cc3)Br)OCCCCCC[NH+](C)CC=C

Canonical_SMILES C=CC[N@@H+](CCCCCCOc1ccc2c(c1)n(C)nc2c1ccc(cc1)Br)C

InChI 1/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3/p+1/fC24H31BrN3O/h27H/q+1

InChI_3D 1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3/p+1

AuxInfo 1/1/N:14,17,16,15,19,20,21,22,2,3,5,6,4,1,18,23,24,7,9,12,11,8,10,13,29,25,27,26,28/E:(9,10)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;s8s9;;d14;;;s15;;s19;s19;s20;s21;s22;d13;s10s16s25;s17s18s23;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:.868,-.4979,0;3.9815,-1.4688,0;2.3314,-2.0049,0;;4.2921,-2.4248,0;2.642,-2.9609,0;.868,1.5137,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;0,1.0058,0;3.6239,-3.1757,0;2.6938,-.3126,0;-1.7612,11.0007,0;-.8937,10.5032,0;3.0028,2.2678,0;.1121,8.5062,0;-.8908,9.5032,0;-.8791,5.5033,0;-.8762,4.5033,0;-.882,6.5033,0;-.8733,3.5033,0;-.8849,7.5033,0;-.8704,2.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-.8879,8.5032,0;-.8675,1.5033,0;3.9329,-4.1268,0;.8677,-.9979,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-.4327,-.2506,0;4.7815,-2.5274,0;2.3063,-3.3314,0;.868,2.0137,0;-1.7626,11.5007,0;-2.1934,10.7495,0;-.4614,10.7545,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;.1136,8.0062,0;.1107,9.0062,0;.6121,8.5076,0;-1.3908,9.5018,0;-.3908,9.5047,0;-.3791,5.5047,0;-1.3791,5.5018,0;-1.3762,4.5018,0;-.3762,4.5047,0;-.382,6.5047,0;-1.382,6.5018,0;-1.3733,3.5018,0;-.3733,3.5047,0;-.3849,7.5047,0;-1.3849,7.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;-1.3879,8.5018,0;

Duplicates DB03888_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03888_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03888_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03888_p7.sdf

Formula	C₂₄H₃₁BrN₃O
MW	457.43
InChIKey	FNZKIJOTNKEJBF-IRVPYSGSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
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	1
XLogP3	0
XLogP	6.74
logP	4.6427
PSA	31.49
MR	127.566
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.78536
PM7_Total_Energy_ev	-4434.25707
PM7_Electronic_Energy_ev	-36443.49955
PM7_Dipole_Debye	50.448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.813
PM7_LUMO_Energy_ev	-4.157
PM7_COSMO_Area_square_ang	480.02
PM7_COSMO_Volue_cubic_ang	533.28
PM7_Electron_Affinity_ev	4.157
PM7_Ionization_Energy_ev	9.813
PM7_Energy_Gap_ev	5.656
PM7_Global_Hardness_ev	2.828
PM7_Global_Softness_ev	0.3536067892503536
PM7_Chemical_Potential_ev	-6.985
PM7_Electronigativity_ev	6.985
PM7_Back_Donation_Energy_ev	-0.707
PM7_Electrophilicity_ev	8.626277404526167
OPENEYE_Name	(~{R})-allyl-[6-[3-(4-bromophenyl)-1-methyl-indazol-6-yl]oxyhexyl]-methyl-ammonium
SMILES	c1cc(cc2c1c(nn2C)c3ccc(cc3)Br)OCCCCCC[NH+](C)CC=C
Canonical_SMILES	C=CC[N@@H+](CCCCCCOc1ccc2c(c1)n(C)nc2c1ccc(cc1)Br)C
InChI	1/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3/p+1/fC24H31BrN3O/h27H/q+1
InChI_3D	1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3/p+1
AuxInfo	1/1/N:14,17,16,15,19,20,21,22,2,3,5,6,4,1,18,23,24,7,9,12,11,8,10,13,29,25,27,26,28/E:(9,10)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;s8s9;;d14;;;s15;;s19;s19;s20;s21;s22;d13;s10s16s25;s17s18s23;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:.868,-.4979,0;3.9815,-1.4688,0;2.3314,-2.0049,0;;4.2921,-2.4248,0;2.642,-2.9609,0;.868,1.5137,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;0,1.0058,0;3.6239,-3.1757,0;2.6938,-.3126,0;-1.7612,11.0007,0;-.8937,10.5032,0;3.0028,2.2678,0;.1121,8.5062,0;-.8908,9.5032,0;-.8791,5.5033,0;-.8762,4.5033,0;-.882,6.5033,0;-.8733,3.5033,0;-.8849,7.5033,0;-.8704,2.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-.8879,8.5032,0;-.8675,1.5033,0;3.9329,-4.1268,0;.8677,-.9979,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-.4327,-.2506,0;4.7815,-2.5274,0;2.3063,-3.3314,0;.868,2.0137,0;-1.7626,11.5007,0;-2.1934,10.7495,0;-.4614,10.7545,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;.1136,8.0062,0;.1107,9.0062,0;.6121,8.5076,0;-1.3908,9.5018,0;-.3908,9.5047,0;-.3791,5.5047,0;-1.3791,5.5018,0;-1.3762,4.5018,0;-.3762,4.5047,0;-.382,6.5047,0;-1.382,6.5018,0;-1.3733,3.5018,0;-.3733,3.5047,0;-.3849,7.5047,0;-1.3849,7.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;-1.3879,8.5018,0;
Duplicates	DB03888_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03888_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03888_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03888_p7.sdf