CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7720_p7 (3447)

Formula C₂₉H₃₆N₄

MW 440.63

InChIKey BYHWAEAVIGYEBJ-GFYBLRMRNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 6.5667

PSA 52.63

MR 146.722

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 406.57795

PM7_Total_Energy_ev -4777.71457

PM7_Electronic_Energy_ev -47884.73495

PM7_Dipole_Debye 11.56014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.108

PM7_LUMO_Energy_ev -5.736

PM7_COSMO_Area_square_ang 468.81

PM7_COSMO_Volue_cubic_ang 558.26

PM7_Electron_Affinity_ev 5.736

PM7_Ionization_Energy_ev 13.108

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -9.422

PM7_Electronigativity_ev 9.422

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 12.0420623982637

OPENEYE_Name (2~{S},3~{R},5~{R},12~{b}~{S})-3-ethyl-2-[[(1~{R})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium-1-yl]methyl]-2,3,4,5,6,7,12,12~{b}-octahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium

SMILES c1ccc2c(c1)c3c([nH]2)C4CC(C(C[NH+]4CC3)CC)CC5c6c(c7ccccc7[nH]6)CC[NH2+]5

Canonical_SMILES CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1)[nH]c1c3cccc1

InChI 1/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/p+2/fC29H36N4/h30,33H/q+2

InChI_3D 1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/p+2/t18-,19-,26+,27-/m0/s1

AuxInfo 1/1/N:27,29,2,1,4,3,6,5,8,7,18,17,20,21,28,19,22,26,25,10,9,12,11,14,13,24,23,16,15,32,31,30,33/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d7s9;d8s10;d11;d12;s11;s12;;s18;s17;;s15s19;s16;s19;s22s25;;s24s25;s26s27;s13s15;s14s16;s20s24;s21s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;/rC:-6.1086,-2.5318,0;-6.4021,5.9743,0;-6.1103,-1.5144,0;-6.9906,5.1526,0;-5.2332,-3.0344,0;-5.404,5.8756,0;-5.232,-1.0097,0;-6.5715,4.2374,0;-4.3605,-2.5303,0;-4.989,4.9642,0;-2.6094,-2.5281,0;-4.0315,4.659,0;-4.3573,-1.5169,0;-5.5713,4.1428,0;-2.6075,-1.5147,0;-4.0189,3.6536,0;-1.7342,-3.0343,0;-3.1684,5.1703,0;-1.7411,-.0096,0;-2.2923,4.6777,0;-.8564,-2.5285,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-3.1483,3.1617,0;-.8777,.4982,0;;.9247,2.5899,0;-2.013,1.8299,0;.5885,1.6481,0;-3.489,-1.0017,0;-4.9746,3.3338,0;-2.2846,3.6685,0;-.8632,-1.5101,0;-6.5411,-2.7827,0;-6.6084,6.4297,0;-6.5433,-1.2643,0;-7.4883,5.2005,0;-5.2325,-3.5344,0;-5.1131,6.2822,0;-5.231,-.5097,0;-6.8611,3.8298,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.8514,5.557,0;-3.4941,5.5497,0;-2.2329,-.0996,0;-1.9155,.459,0;-1.7991,4.5952,0;-2.126,5.1492,0;-.3644,-2.4396,0;-.6846,-2.9981,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-3.4664,2.7759,0;-.5592,.8836,0;.4928,-.0844,0;.4539,2.758,0;1.3956,2.4217,0;1.0929,3.0607,0;-1.6325,2.1543,0;-2.3935,1.5056,0;1.0594,1.48,0;.1176,1.8162,0;-3.4911,-.5017,0;-5.1252,2.857,0;-2.1102,3.1999,0;-1.7929,3.759,0;-1.295,-1.7621,0;

Duplicates ChEBI7720_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7720_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7720_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7720_p7.sdf

Formula	C₂₉H₃₆N₄
MW	440.63
InChIKey	BYHWAEAVIGYEBJ-GFYBLRMRNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	6.5667
PSA	52.63
MR	146.722
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	406.57795
PM7_Total_Energy_ev	-4777.71457
PM7_Electronic_Energy_ev	-47884.73495
PM7_Dipole_Debye	11.56014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.108
PM7_LUMO_Energy_ev	-5.736
PM7_COSMO_Area_square_ang	468.81
PM7_COSMO_Volue_cubic_ang	558.26
PM7_Electron_Affinity_ev	5.736
PM7_Ionization_Energy_ev	13.108
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-9.422
PM7_Electronigativity_ev	9.422
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	12.0420623982637
OPENEYE_Name	(2~{S},3~{R},5~{R},12~{b}~{S})-3-ethyl-2-[[(1~{R})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium-1-yl]methyl]-2,3,4,5,6,7,12,12~{b}-octahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC(C(C[NH+]4CC3)CC)CC5c6c(c7ccccc7[nH]6)CC[NH2+]5
Canonical_SMILES	CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1)[nH]c1c3cccc1
InChI	1/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/p+2/fC29H36N4/h30,33H/q+2
InChI_3D	1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/p+2/t18-,19-,26+,27-/m0/s1
AuxInfo	1/1/N:27,29,2,1,4,3,6,5,8,7,18,17,20,21,28,19,22,26,25,10,9,12,11,14,13,24,23,16,15,32,31,30,33/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d7s9;d8s10;d11;d12;s11;s12;;s18;s17;;s15s19;s16;s19;s22s25;;s24s25;s26s27;s13s15;s14s16;s20s24;s21s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;/rC:-6.1086,-2.5318,0;-6.4021,5.9743,0;-6.1103,-1.5144,0;-6.9906,5.1526,0;-5.2332,-3.0344,0;-5.404,5.8756,0;-5.232,-1.0097,0;-6.5715,4.2374,0;-4.3605,-2.5303,0;-4.989,4.9642,0;-2.6094,-2.5281,0;-4.0315,4.659,0;-4.3573,-1.5169,0;-5.5713,4.1428,0;-2.6075,-1.5147,0;-4.0189,3.6536,0;-1.7342,-3.0343,0;-3.1684,5.1703,0;-1.7411,-.0096,0;-2.2923,4.6777,0;-.8564,-2.5285,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-3.1483,3.1617,0;-.8777,.4982,0;;.9247,2.5899,0;-2.013,1.8299,0;.5885,1.6481,0;-3.489,-1.0017,0;-4.9746,3.3338,0;-2.2846,3.6685,0;-.8632,-1.5101,0;-6.5411,-2.7827,0;-6.6084,6.4297,0;-6.5433,-1.2643,0;-7.4883,5.2005,0;-5.2325,-3.5344,0;-5.1131,6.2822,0;-5.231,-.5097,0;-6.8611,3.8298,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.8514,5.557,0;-3.4941,5.5497,0;-2.2329,-.0996,0;-1.9155,.459,0;-1.7991,4.5952,0;-2.126,5.1492,0;-.3644,-2.4396,0;-.6846,-2.9981,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-3.4664,2.7759,0;-.5592,.8836,0;.4928,-.0844,0;.4539,2.758,0;1.3956,2.4217,0;1.0929,3.0607,0;-1.6325,2.1543,0;-2.3935,1.5056,0;1.0594,1.48,0;.1176,1.8162,0;-3.4911,-.5017,0;-5.1252,2.857,0;-2.1102,3.1999,0;-1.7929,3.759,0;-1.295,-1.7621,0;
Duplicates	ChEBI7720_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7720_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7720_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7720_p7.sdf