CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12411_p0 (10172)

Formula C₃₀H₃₄N₈

MW 506.65

InChIKey KXMZDGSRSGHMMK-GLSIQZIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.34

logP 5.4741

PSA 97.78

MR 155.122

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.15013

PM7_Total_Energy_ev -5630.87955

PM7_Electronic_Energy_ev -54603.90161

PM7_Dipole_Debye 4.01925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.941

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 518.1

PM7_COSMO_Volue_cubic_ang 608.33

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 7.941

PM7_Energy_Gap_ev 7.065

PM7_Global_Hardness_ev 3.5325

PM7_Global_Softness_ev 0.28308563340410475

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -0.883125

PM7_Electrophilicity_ev 2.750866560509554

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-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)N7CCCC7)N)CCC2

Canonical_SMILES Nc1nc(nn1c1nnc2c(c1)CCCc1c2cccc1)Nc1ccc2c(c1)CC[C@H](CC2)N1CCCC1

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)/f/h32H,31H2

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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-15.4611,2.0249,0;-15.5799,1.0304,0;-14.4797,2.2163,0;-14.6718,.608,0;-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;-15.9611,2.0324,0;-15.5055,2.5229,0;-15.7419,.5574,0;-16.0673,1.1417,0;-14.6272,2.6941,0;-14.0204,2.4139,0;-14.2718,.3079,0;-14.9286,.179,0;-12.3053,1.6368,0;-6.9114,1.8574,0;-6.0569,1.717,0;-8.0173,-2.0684,0;

Duplicates DB12411_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12411_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12411_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12411_p0.sdf

Formula	C₃₀H₃₄N₈
MW	506.65
InChIKey	KXMZDGSRSGHMMK-GLSIQZIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.34
logP	5.4741
PSA	97.78
MR	155.122
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.15013
PM7_Total_Energy_ev	-5630.87955
PM7_Electronic_Energy_ev	-54603.90161
PM7_Dipole_Debye	4.01925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.941
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	518.1
PM7_COSMO_Volue_cubic_ang	608.33
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	7.941
PM7_Energy_Gap_ev	7.065
PM7_Global_Hardness_ev	3.5325
PM7_Global_Softness_ev	0.28308563340410475
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-0.883125
PM7_Electrophilicity_ev	2.750866560509554
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-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)N7CCCC7)N)CCC2
Canonical_SMILES	Nc1nc(nn1c1nnc2c(c1)CCCc1c2cccc1)Nc1ccc2c(c1)CC[C@H](CC2)N1CCCC1
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)/f/h32H,31H2
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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-15.4611,2.0249,0;-15.5799,1.0304,0;-14.4797,2.2163,0;-14.6718,.608,0;-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;-15.9611,2.0324,0;-15.5055,2.5229,0;-15.7419,.5574,0;-16.0673,1.1417,0;-14.6272,2.6941,0;-14.0204,2.4139,0;-14.2718,.3079,0;-14.9286,.179,0;-12.3053,1.6368,0;-6.9114,1.8574,0;-6.0569,1.717,0;-8.0173,-2.0684,0;
Duplicates	DB12411_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12411_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12411_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12411_p0.sdf