CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12411_p7 (10173)

Formula C₃₀H₃₅N₈

MW 507.66

InChIKey KXMZDGSRSGHMMK-DOLWAANHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 79

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.34

logP 5.6883

PSA 98.98

MR 156.085

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 296.35323

PM7_Total_Energy_ev -5638.46782

PM7_Electronic_Energy_ev -55035.97305

PM7_Dipole_Debye 35.46446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -3.461

PM7_COSMO_Area_square_ang 519.23

PM7_COSMO_Volue_cubic_ang 611.32

PM7_Electron_Affinity_ev 3.461

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 6.472

PM7_Global_Hardness_ev 3.236

PM7_Global_Softness_ev 0.30902348578491967

PM7_Chemical_Potential_ev -6.697

PM7_Electronigativity_ev 6.697

PM7_Back_Donation_Energy_ev -0.809

PM7_Electrophilicity_ev 6.9298221569839304

OPENEYE_Name 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-ium-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine

SMILES c1ccc2c(c1)-c3c(cc(nn3)n4c(nc(n4)Nc5ccc6c(c5)CCC(CC6)[NH+]7CCCC7)N)CCC2

Canonical_SMILES Nc1nc(nn1c1nnc2c(c1)CCCc1c2cccc1)Nc1ccc2c(c1)CC[C@H](CC2)[NH+]1CCCC1

InChI 1/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/p+1/fC30H35N8/h32,37H,31H2/q+1

InChI_3D 1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/p+1/t25-/m0/s1

AuxInfo 1/1/N:2,1,26,27,23,4,19,22,3,5,20,21,6,24,25,28,29,7,8,11,10,12,13,14,30,9,16,15,18,17,37,38,33,32,31,34,36,35/E:(3,4)(16,17)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s5;s7d11;d8;s6d7;s9s13;s8;;;s10;s11;s12;s13;s19s22;s20;s21;;s26;s26;s27;s24s25;d15;d16s31;s17d18;d17;s16s18s34;s28s29s30;s18;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s37;s37;s38;s36;/rC:-.6334,-.7937,0;;-1.6362,-.6393,0;-.3695,.948,0;-10.7909,-1.7565,0;-9.8226,-2.0252,0;-9.3599,-.3433,0;-4.6264,.9341,0;-2.0047,.3006,0;-1.3715,1.0943,0;-11.0435,-.7889,0;-10.3281,-.0823,0;-3.6364,1.0877,0;-9.1072,-1.3186,0;-3.0047,.3028,0;-4.9928,-.0036,0;-7.4309,-.8826,0;-6.6867,.5537,0;-1.601,2.078,0;-12.0534,-.6713,0;-10.4337,.9306,0;-3.4206,2.0711,0;-2.5139,2.5093,0;-12.5923,.1861,0;-11.292,1.4742,0;-14.6268,2.8357,0;-15.3809,2.1767,0;-13.7697,2.3208,0;-14.9893,1.2548,0;-12.2508,1.1398,0;-3.3632,-.6358,0;-4.3611,-.7887,0;-7.5816,.1075,0;-6.4431,-1.0477,0;-5.9812,-.1555,0;-13.9888,1.3447,0;-6.5247,1.5405,0;-8.1432,-1.5845,0;-.4515,-1.2595,0;.4943,-.0752,0;-1.9486,-1.0297,0;-.0582,1.3393,0;-11.1471,-2.1073,0;-9.6969,-2.5091,0;-9.0046,.0086,0;-4.9393,1.3241,0;-1.4929,2.5662,0;-1.101,2.0808,0;-11.9986,-1.1683,0;-12.5255,-.8359,0;-10.2661,1.4016,0;-9.9372,.8712,0;-3.9206,2.0681,0;-3.5337,2.5581,0;-2.827,2.8992,0;-2.2043,2.9019,0;-12.9466,-.1666,0;-13.0143,.4542,0;-11.5573,1.898,0;-10.9375,1.8268,0;-14.9931,3.1761,0;-14.3263,3.2353,0;-15.818,1.9338,0;-15.6685,2.5857,0;-13.5593,2.7744,0;-13.2963,2.1599,0;-14.8932,.7642,0;-15.4674,1.1082,0;-12.3053,1.6368,0;-6.9114,1.8574,0;-6.0569,1.717,0;-8.0173,-2.0684,0;-13.9957,.8447,0;

Duplicates DB12411_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12411_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12411_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12411_p7.sdf

Formula	C₃₀H₃₅N₈
MW	507.66
InChIKey	KXMZDGSRSGHMMK-DOLWAANHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	79
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.34
logP	5.6883
PSA	98.98
MR	156.085
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	296.35323
PM7_Total_Energy_ev	-5638.46782
PM7_Electronic_Energy_ev	-55035.97305
PM7_Dipole_Debye	35.46446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-3.461
PM7_COSMO_Area_square_ang	519.23
PM7_COSMO_Volue_cubic_ang	611.32
PM7_Electron_Affinity_ev	3.461
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	6.472
PM7_Global_Hardness_ev	3.236
PM7_Global_Softness_ev	0.30902348578491967
PM7_Chemical_Potential_ev	-6.697
PM7_Electronigativity_ev	6.697
PM7_Back_Donation_Energy_ev	-0.809
PM7_Electrophilicity_ev	6.9298221569839304
OPENEYE_Name	1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-ium-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
SMILES	c1ccc2c(c1)-c3c(cc(nn3)n4c(nc(n4)Nc5ccc6c(c5)CCC(CC6)[NH+]7CCCC7)N)CCC2
Canonical_SMILES	Nc1nc(nn1c1nnc2c(c1)CCCc1c2cccc1)Nc1ccc2c(c1)CC[C@H](CC2)[NH+]1CCCC1
InChI	1/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/p+1/fC30H35N8/h32,37H,31H2/q+1
InChI_3D	1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/p+1/t25-/m0/s1
AuxInfo	1/1/N:2,1,26,27,23,4,19,22,3,5,20,21,6,24,25,28,29,7,8,11,10,12,13,14,30,9,16,15,18,17,37,38,33,32,31,34,36,35/E:(3,4)(16,17)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s5;s7d11;d8;s6d7;s9s13;s8;;;s10;s11;s12;s13;s19s22;s20;s21;;s26;s26;s27;s24s25;d15;d16s31;s17d18;d17;s16s18s34;s28s29s30;s18;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s37;s37;s38;s36;/rC:-.6334,-.7937,0;;-1.6362,-.6393,0;-.3695,.948,0;-10.7909,-1.7565,0;-9.8226,-2.0252,0;-9.3599,-.3433,0;-4.6264,.9341,0;-2.0047,.3006,0;-1.3715,1.0943,0;-11.0435,-.7889,0;-10.3281,-.0823,0;-3.6364,1.0877,0;-9.1072,-1.3186,0;-3.0047,.3028,0;-4.9928,-.0036,0;-7.4309,-.8826,0;-6.6867,.5537,0;-1.601,2.078,0;-12.0534,-.6713,0;-10.4337,.9306,0;-3.4206,2.0711,0;-2.5139,2.5093,0;-12.5923,.1861,0;-11.292,1.4742,0;-14.6268,2.8357,0;-15.3809,2.1767,0;-13.7697,2.3208,0;-14.9893,1.2548,0;-12.2508,1.1398,0;-3.3632,-.6358,0;-4.3611,-.7887,0;-7.5816,.1075,0;-6.4431,-1.0477,0;-5.9812,-.1555,0;-13.9888,1.3447,0;-6.5247,1.5405,0;-8.1432,-1.5845,0;-.4515,-1.2595,0;.4943,-.0752,0;-1.9486,-1.0297,0;-.0582,1.3393,0;-11.1471,-2.1073,0;-9.6969,-2.5091,0;-9.0046,.0086,0;-4.9393,1.3241,0;-1.4929,2.5662,0;-1.101,2.0808,0;-11.9986,-1.1683,0;-12.5255,-.8359,0;-10.2661,1.4016,0;-9.9372,.8712,0;-3.9206,2.0681,0;-3.5337,2.5581,0;-2.827,2.8992,0;-2.2043,2.9019,0;-12.9466,-.1666,0;-13.0143,.4542,0;-11.5573,1.898,0;-10.9375,1.8268,0;-14.9931,3.1761,0;-14.3263,3.2353,0;-15.818,1.9338,0;-15.6685,2.5857,0;-13.5593,2.7744,0;-13.2963,2.1599,0;-14.8932,.7642,0;-15.4674,1.1082,0;-12.3053,1.6368,0;-6.9114,1.8574,0;-6.0569,1.717,0;-8.0173,-2.0684,0;-13.9957,.8447,0;
Duplicates	DB12411_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12411_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12411_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12411_p7.sdf